LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (4.41809 2.55078 120.797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89078 5.10157 6.24812 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -408.4754 -408.4754 2823.3243 -2850.1819 -2850.1819 14170.337 -408.4754 0 100 -409.10124 -409.10124 -220.79639 -432.05309 126.7477 -357.08379 -409.10124 0 200 -409.11061 -409.11061 49.102764 14.989742 83.182338 49.136213 -409.11061 0 300 -409.31099 -409.31099 -670.89653 18.58764 299.55456 -2330.8318 -409.31099 0 400 -409.82819 -409.82819 -420.21672 -529.69853 -314.60122 -416.3504 -409.82819 0 500 -409.98276 -409.98276 -40.437303 561.24842 -34.674754 -647.88558 -409.98276 0 600 -409.99927 -409.99927 -73.268396 -344.03263 216.40681 -92.179373 -409.99927 0 700 -410.01823 -410.01823 36.856606 188.04334 306.20134 -383.67486 -410.01823 0 800 -410.02753 -410.02753 26.912116 14.548843 40.702554 25.48495 -410.02753 0 900 -410.029 -410.029 -2.5912634 -55.169369 0.31396477 47.081614 -410.029 0 1000 -410.02936 -410.02936 -22.918601 34.506607 -66.543953 -36.718458 -410.02936 0 1100 -410.02973 -410.02973 -12.002919 -16.121793 -5.1754686 -14.711496 -410.02973 0 1200 -410.02984 -410.02984 0.41596618 -21.023033 0.88393477 21.386996 -410.02984 0 1300 -410.02995 -410.02995 27.114323 8.565988 30.58803 42.18895 -410.02995 0 1400 -410.03 -410.03 16.700291 8.4211359 58.644502 -16.964764 -410.03 0 1500 -410.03001 -410.03001 0.86798816 5.1014638 0.53068324 -3.0281826 -410.03001 0 1600 -410.03001 -410.03001 3.4782578 -3.9838399 6.9609849 7.4576284 -410.03001 0 1700 -410.03002 -410.03002 -1.0382951 -1.5387053 -2.4704479 0.89426785 -410.03002 0 1800 -410.03002 -410.03002 0.21497026 0.30129325 -0.20931342 0.55293094 -410.03002 0 1900 -410.03002 -410.03002 0.23921086 0.32858002 0.619881 -0.23082843 -410.03002 0 2000 -410.03002 -410.03002 -0.02604214 -0.0016978106 -0.039596917 -0.036831692 -410.03002 0 2100 -410.03002 -410.03002 0.01098969 0.01178604 0.0018967456 0.019286284 -410.03002 0 2200 -410.03002 -410.03002 -0.0030844707 0.0075159223 -0.015018906 -0.0017504284 -410.03002 0 2300 -410.03002 -410.03002 -0.00045510783 -0.00051166275 -0.00025747034 -0.0005961904 -410.03002 0 2400 -410.03002 -410.03002 -1.6028954e-06 -4.8703733e-07 -9.1002006e-07 -3.4116289e-06 -410.03002 0 2500 -410.03002 -410.03002 1.4070485e-06 1.6793916e-06 2.0228697e-06 5.1888413e-07 -410.03002 0 2600 -410.03002 -410.03002 -7.4061306e-09 -7.6708684e-09 4.0738763e-09 -1.86214e-08 -410.03002 0 2688 -410.03002 -410.03002 -1.2349537e-08 -1.6786761e-08 4.998921e-08 -7.025106e-08 -410.03002 0 Loop time of 131.827 on 1 procs for 2688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.475397613 -410.030016243 -410.030016243 Force two-norm initial, final = 13.7887 7.50685e-11 Force max component initial, final = 12.0402 5.96905e-11 Final line search alpha, max atom move = 1 5.96905e-11 Iterations, force evaluations = 2688 5376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.01 | 115.01 | 115.01 | 0.0 | 87.24 Neigh | 9.6876 | 9.6876 | 9.6876 | 0.0 | 7.35 Comm | 2.3307 | 2.3307 | 2.3307 | 0.0 | 1.77 Output | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.782 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9326 ave 9326 max 9326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 830 Dangerous builds = 479 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688 -408.45058 -408.45058 2832.9732 3319.1446 -8954.5368 14134.312 -408.45058 0 2700 -409.01249 -409.01249 901.57377 20.077061 1394.1014 1290.5428 -409.01249 0 2800 -409.80333 -409.80333 295.5848 1886.7062 -812.3507 -187.60115 -409.80333 0 2900 -409.97789 -409.97789 -41.976655 -920.33489 356.16533 438.23959 -409.97789 0 3000 -410.00677 -410.00677 -135.97717 315.60499 -384.06776 -339.46874 -410.00677 0 3100 -410.01218 -410.01218 -77.414049 -173.73146 9.720073 -68.230761 -410.01218 0 3200 -410.01326 -410.01326 111.45619 107.73545 34.794955 191.83817 -410.01326 0 3300 -410.01417 -410.01417 -5.6794515 1.4510636 -9.8727449 -8.6166731 -410.01417 0 3400 -410.01465 -410.01465 -3.7880526 0.65302936 -7.9784585 -4.0387288 -410.01465 0 3500 -410.01478 -410.01478 -1.727961 42.514081 -10.936584 -36.761381 -410.01478 0 3600 -410.01496 -410.01496 -0.99148508 -4.5138386 -2.9370625 4.4764459 -410.01496 0 3700 -410.01497 -410.01497 -1.5368796 -0.97298224 -1.646562 -1.9910946 -410.01497 0 3800 -410.01498 -410.01498 -6.5504656 -12.330722 -10.673893 3.3532175 -410.01498 0 3900 -410.01499 -410.01499 0.18479526 0.094648637 1.2607168 -0.80097965 -410.01499 0 4000 -410.015 -410.015 2.507378 2.9012829 4.2015778 0.41927327 -410.015 0 4100 -410.015 -410.015 7.0510515 8.0539596 7.5615265 5.5376684 -410.015 0 4200 -410.015 -410.015 1.5597087 5.2049589 2.3848883 -2.910721 -410.015 0 4300 -410.015 -410.015 0.87246473 0.42727365 1.8728115 0.31730903 -410.015 0 4400 -410.015 -410.015 -0.21683519 -0.67673769 0.0030010822 0.023231046 -410.015 0 4500 -410.015 -410.015 -0.26253053 -0.99067834 0.057707142 0.14537962 -410.015 0 4600 -410.015 -410.015 1.2131233 1.5599342 0.85839309 1.2210427 -410.015 0 4700 -410.015 -410.015 -0.035019031 -0.050923669 0.026868159 -0.081001584 -410.015 0 4800 -410.015 -410.015 0.011564961 0.035337921 0.0060240728 -0.0066671114 -410.015 0 4900 -410.015 -410.015 0.020476835 0.069722608 -0.032035821 0.023743719 -410.015 0 5000 -410.015 -410.015 -0.0027761406 -0.0030860832 -0.0029150234 -0.0023273152 -410.015 0 5100 -410.015 -410.015 -0.00049765097 -0.00057354725 -0.00057977394 -0.00033963171 -410.015 0 5200 -410.015 -410.015 -1.0659892e-07 -1.2540134e-06 3.0337778e-06 -2.0995611e-06 -410.015 0 5300 -410.015 -410.015 -2.491745e-07 -7.7940236e-06 5.6600237e-06 1.3864765e-06 -410.015 0 5343 -410.015 -410.015 -3.1342341e-06 -3.2938859e-06 -3.3112471e-06 -2.7975693e-06 -410.015 0 Loop time of 126.62 on 1 procs for 2655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.450576677 -410.015004747 -410.015004747 Force two-norm initial, final = 15.5601 9.31116e-09 Force max component initial, final = 12.0099 2.82287e-09 Final line search alpha, max atom move = 1 2.82287e-09 Iterations, force evaluations = 2655 5309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.79 | 113.79 | 113.79 | 0.0 | 89.86 Neigh | 6.4421 | 6.4421 | 6.4421 | 0.0 | 5.09 Comm | 1.7393 | 1.7393 | 1.7393 | 0.0 | 1.37 Output | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.651 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 529 Dangerous builds = 289 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5343 -410.015 -410.015 -3.1344547e-06 -3.2938703e-06 -3.3114767e-06 -2.7980171e-06 -410.015 0 5400 -410.015 -410.015 -2.1816173e-09 2.1402418e-06 1.0382083e-06 -3.1849949e-06 -410.015 0 5495 -410.015 -410.015 -1.5448667e-09 -1.1611607e-09 3.8056923e-09 -7.2791317e-09 -410.015 0 Loop time of 6.8257 on 1 procs for 152 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 = -410.015004747 -410.015004747 -410.015004747 Force two-norm initial, final = 7.50481e-09 7.98737e-12 Force max component initial, final = 2.81381e-09 6.18518e-12 Final line search alpha, max atom move = 1 6.18518e-12 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4116 | 6.4116 | 6.4116 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 1.90 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Other | | 0.2842 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5495 -410.00049 -410.00049 25.834426 -717.68307 672.76059 122.42576 -410.00049 0 5500 -410.00075 -410.00075 -99.185227 -35.396782 -67.639179 -194.51972 -410.00075 0 5600 -410.00078 -410.00078 -0.2354939 -0.60774334 -0.32451512 0.22577676 -410.00078 0 5700 -410.00078 -410.00078 0.0022559653 0.010489379 -0.005257184 0.0015357009 -410.00078 0 5752 -410.00078 -410.00078 0.0040018082 0.0082753283 -0.0033640677 0.0070941639 -410.00078 0 Loop time of 11.9128 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 = -410.000490412 -410.000778572 -410.000778572 Force two-norm initial, final = 0.843309 1.00008e-05 Force max component initial, final = 0.609825 7.03456e-06 Final line search alpha, max atom move = 1 7.03456e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 93.79 Neigh | 0.19073 | 0.19073 | 0.19073 | 0.0 | 1.60 Comm | 0.069636 | 0.069636 | 0.069636 | 0.0 | 0.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Other | | 0.4786 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5752 -409.96342 -409.96342 70.301744 -756.81939 644.54732 323.17731 -409.96342 0 5800 -409.96395 -409.96395 -0.33827374 17.243838 -13.252416 -5.0062432 -409.96395 0 5900 -409.96398 -409.96398 -0.20117127 -0.84223145 -1.0838507 1.3225683 -409.96398 0 6000 -409.96398 -409.96398 -0.31566401 -0.44998336 -0.43410463 -0.062904028 -409.96398 0 6100 -409.96398 -409.96398 0.046127083 -0.02240584 -0.0012373166 0.16202441 -409.96398 0 6200 -409.96398 -409.96398 -0.028867615 -0.044843647 0.0078923807 -0.049651578 -409.96398 0 6300 -409.96398 -409.96398 -0.00012820552 -8.1383507e-05 -7.9886803e-05 -0.00022334625 -409.96398 0 6400 -409.96398 -409.96398 -1.7135998e-06 4.1234499e-05 -6.1860311e-05 1.5485012e-05 -409.96398 0 6500 -409.96398 -409.96398 -1.522451e-07 -1.4290947e-07 -3.9730787e-07 8.3482034e-08 -409.96398 0 6597 -409.96398 -409.96398 4.0589529e-08 2.2254512e-08 7.1998857e-08 2.7515219e-08 -409.96398 0 Loop time of 38.7298 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 = -409.963418073 -409.963978083 -409.963978083 Force two-norm initial, final = 0.893175 7.10636e-11 Force max component initial, final = 0.643091 6.11616e-11 Final line search alpha, max atom move = 1 6.11616e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.338 | 36.338 | 36.338 | 0.0 | 93.83 Neigh | 0.60022 | 0.60022 | 0.60022 | 0.0 | 1.55 Comm | 0.39437 | 0.39437 | 0.39437 | 0.0 | 1.02 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.06 Other | | 1.374 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6597 -409.91311 -409.91311 96.184649 -739.6264 587.19708 440.98327 -409.91311 0 6600 -409.91339 -409.91339 -75.766052 -165.243 -231.11291 169.05776 -409.91339 0 6700 -409.91391 -409.91391 0.6575267 -0.19115026 -1.3899483 3.5536787 -409.91391 0 6800 -409.91391 -409.91391 -0.16191017 -1.433913 -1.0690415 2.0172241 -409.91391 0 6900 -409.91391 -409.91391 -2.9101092e-05 -0.019677336 0.02040685 -0.00081681722 -409.91391 0 7000 -409.91391 -409.91391 6.5117766e-05 0.0008647245 -0.00071052432 4.1153121e-05 -409.91391 0 7100 -409.91391 -409.91391 7.4428598e-09 -4.7057025e-08 5.9883544e-08 9.5020598e-09 -409.91391 0 7159 -409.91391 -409.91391 4.4144469e-09 1.4816599e-08 -1.0737823e-08 9.1645647e-09 -409.91391 0 Loop time of 25.6109 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 = -409.913107961 -409.913909646 -409.913909646 Force two-norm initial, final = 0.894698 2.90004e-11 Force max component initial, final = 0.628513 1.25965e-11 Final line search alpha, max atom move = 1 1.25965e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.937 | 23.937 | 23.937 | 0.0 | 93.46 Neigh | 0.37309 | 0.37309 | 0.37309 | 0.0 | 1.46 Comm | 0.39116 | 0.39116 | 0.39116 | 0.0 | 1.53 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.08 Other | | 0.8879 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 7159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7159 -409.85868 -409.85868 105.69712 -668.33795 507.66707 477.76224 -409.85868 0 7200 -409.85951 -409.85951 -11.116778 8.9861931 -10.923628 -31.412898 -409.85951 0 7300 -409.85954 -409.85954 -1.2684192 -0.85739004 1.8003938 -4.7482615 -409.85954 0 7400 -409.85954 -409.85954 0.86692472 0.053224147 1.5745811 0.97296891 -409.85954 0 7500 -409.85954 -409.85954 -0.30681239 -1.0254462 -0.30314138 0.40815038 -409.85954 0 7600 -409.85954 -409.85954 0.17845307 -0.14000053 0.28073017 0.39462956 -409.85954 0 7700 -409.85954 -409.85954 0.002495893 0.0020519605 0.0034008281 0.0020348905 -409.85954 0 7800 -409.85954 -409.85954 0.00015938594 0.00022516981 5.2140448e-05 0.00020084757 -409.85954 0 7900 -409.85954 -409.85954 -2.8942057e-06 -8.4140424e-07 5.9005504e-07 -8.431268e-06 -409.85954 0 7901 -409.85954 -409.85954 1.7610498e-05 2.4088911e-05 2.6189099e-05 2.5534832e-06 -409.85954 0 Loop time of 34.1464 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 = -409.858682588 -409.8595388 -409.8595388 Force two-norm initial, final = 0.832138 3.06038e-08 Force max component initial, final = 0.567974 2.22525e-08 Final line search alpha, max atom move = 1 2.22525e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.82 | 31.82 | 31.82 | 0.0 | 93.19 Neigh | 0.50146 | 0.50146 | 0.50146 | 0.0 | 1.47 Comm | 0.46517 | 0.46517 | 0.46517 | 0.0 | 1.36 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.01 Other | | 1.358 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 7901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7901 -409.80786 -409.80786 99.457054 -568.02817 414.00579 452.39354 -409.80786 0 8000 -409.80858 -409.80858 13.280391 25.997885 -12.613121 26.456409 -409.80858 0 8100 -409.80858 -409.80858 1.4795535 1.2488675 2.4149211 0.77487194 -409.80858 0 8200 -409.80858 -409.80858 -0.0016917609 -0.037485732 -0.0020004811 0.034410931 -409.80858 0 8300 -409.80858 -409.80858 -3.3559819e-05 0.00015193103 -0.00028070777 2.8097287e-05 -409.80858 0 8400 -409.80858 -409.80858 5.388656e-09 3.2551286e-09 1.3038072e-08 -1.2723295e-10 -409.80858 0 8441 -409.80858 -409.80858 -1.1886245e-08 -7.9225145e-09 -2.1267703e-08 -6.4685175e-09 -409.80858 0 Loop time of 24.9974 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 = -409.807858676 -409.808580665 -409.808580665 Force two-norm initial, final = 0.721996 2.07026e-11 Force max component initial, final = 0.482765 1.80731e-11 Final line search alpha, max atom move = 1 1.80731e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.27 | 23.27 | 23.27 | 0.0 | 93.09 Neigh | 0.53779 | 0.53779 | 0.53779 | 0.0 | 2.15 Comm | 0.43219 | 0.43219 | 0.43219 | 0.0 | 1.73 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.07 Other | | 0.7401 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 8441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8441 -409.76661 -409.76661 86.565594 -426.98707 309.22863 377.45522 -409.76661 0 8500 -409.76707 -409.76707 2.1994464 3.5384931 -7.3607309 10.420577 -409.76707 0 8600 -409.76708 -409.76708 -0.40237586 -1.1634408 -0.065393163 0.021706354 -409.76708 0 8700 -409.76708 -409.76708 -1.0896584 -1.274011 -0.71843367 -1.2765307 -409.76708 0 8800 -409.76708 -409.76708 0.033121508 0.043593688 0.024046296 0.031724538 -409.76708 0 8900 -409.76708 -409.76708 1.5561498e-05 -0.00030317422 -2.345596e-05 0.00037331467 -409.76708 0 8972 -409.76708 -409.76708 8.7702329e-07 -1.4216847e-05 3.5108132e-06 1.3337104e-05 -409.76708 0 Loop time of 24.3069 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 = -409.766606205 -409.767079595 -409.767079595 Force two-norm initial, final = 0.561046 2.04909e-08 Force max component initial, final = 0.362921 1.2087e-08 Final line search alpha, max atom move = 1 1.2087e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.86 | 22.86 | 22.86 | 0.0 | 94.05 Neigh | 0.34829 | 0.34829 | 0.34829 | 0.0 | 1.43 Comm | 0.4126 | 0.4126 | 0.4126 | 0.0 | 1.70 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.6842 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 8972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8972 -409.73907 -409.73907 55.119728 -276.66558 194.72384 247.30092 -409.73907 0 9000 -409.73926 -409.73926 -0.64195983 10.875639 -5.9662464 -6.8352716 -409.73926 0 9100 -409.73927 -409.73927 -5.0840863 -5.7354515 -7.4992665 -2.017541 -409.73927 0 9200 -409.73927 -409.73927 -2.2825369 -1.1595907 -2.5902374 -3.0977826 -409.73927 0 9300 -409.73928 -409.73928 -0.88129063 -0.54866856 -0.80499019 -1.2902131 -409.73928 0 9400 -409.73928 -409.73928 -0.042700587 -0.29127331 0.067039346 0.096132207 -409.73928 0 9500 -409.73928 -409.73928 0.023435479 0.022280374 -0.022329494 0.070355558 -409.73928 0 9600 -409.73928 -409.73928 -0.0025647065 -0.0036598185 0.00012303308 -0.0041573341 -409.73928 0 9700 -409.73928 -409.73928 3.2460773e-05 9.2374881e-05 -3.7851803e-05 4.2859241e-05 -409.73928 0 9791 -409.73928 -409.73928 3.7179443e-08 6.5629554e-08 2.5306966e-08 2.060181e-08 -409.73928 0 Loop time of 37.1303 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 = -409.73906578 -409.739275316 -409.739275316 Force two-norm initial, final = 0.363146 6.48646e-11 Force max component initial, final = 0.23517 5.57955e-11 Final line search alpha, max atom move = 1 5.57955e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.121 | 35.121 | 35.121 | 0.0 | 94.59 Neigh | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.28 Comm | 0.45248 | 0.45248 | 0.45248 | 0.0 | 1.22 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 1.45 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9791 -409.72775 -409.72775 25.300055 -109.592 77.464246 108.02792 -409.72775 0 9800 -409.72778 -409.72778 3.9780755 5.815022 1.5976499 4.5215546 -409.72778 0 9900 -409.72779 -409.72779 -0.066292574 -0.0056367158 -0.62239934 0.42915833 -409.72779 0 10000 -409.72779 -409.72779 -0.041174395 -0.42728275 -0.025181066 0.32894063 -409.72779 0 10100 -409.72779 -409.72779 -0.26434053 -0.081849718 -0.42433692 -0.28683495 -409.72779 0 10200 -409.72779 -409.72779 -0.00052450881 0.027392785 -0.024255535 -0.0047107764 -409.72779 0 10300 -409.72779 -409.72779 -1.4178319e-05 -0.00011721776 0.00025877885 -0.00018409605 -409.72779 0 10400 -409.72779 -409.72779 -7.9596978e-08 5.0018623e-06 -8.0028372e-06 2.762184e-06 -409.72779 0 10500 -409.72779 -409.72779 -2.021007e-09 -6.1012874e-09 2.6607828e-09 -2.6225164e-09 -409.72779 0 10550 -409.72779 -409.72779 -1.2869308e-09 -2.3773161e-09 2.9761152e-10 -1.7810879e-09 -409.72779 0 Loop time of 34.4971 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 = -409.727749739 -409.727791364 -409.727791364 Force two-norm initial, final = 0.149729 6.24825e-12 Force max component initial, final = 0.0931586 2.02098e-12 Final line search alpha, max atom move = 1 2.02098e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.645 | 32.645 | 32.645 | 0.0 | 94.63 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.34 Comm | 0.40535 | 0.40535 | 0.40535 | 0.0 | 1.18 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.042479 | 0.042479 | 0.042479 | 0.0 | 0.12 Other | | 1.286 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10550 -409.73367 -409.73367 -16.531739 54.345388 -45.059309 -58.881297 -409.73367 0 10600 -409.73368 -409.73368 -5.0724188 -6.3434811 -4.9238837 -3.9498916 -409.73368 0 10700 -409.73368 -409.73368 0.074434527 1.94742 0.08782286 -1.8119393 -409.73368 0 10800 -409.73368 -409.73368 -0.59313038 -1.1778474 0.7334546 -1.3349983 -409.73368 0 10900 -409.73368 -409.73368 0.32500247 0.27517028 0.14864048 0.55119665 -409.73368 0 11000 -409.73368 -409.73368 0.00036586532 -0.0047301465 -0.00014062878 0.0059683712 -409.73368 0 11028 -409.73368 -409.73368 -1.6345948e-06 8.8311828e-05 -0.00020953408 0.00011631847 -409.73368 0 Loop time of 21.6885 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 = -409.733666885 -409.733683111 -409.733683111 Force two-norm initial, final = 0.080535 5.09113e-07 Force max component initial, final = 0.050053 1.78119e-07 Final line search alpha, max atom move = 1 1.78119e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.479 | 20.479 | 20.479 | 0.0 | 94.42 Neigh | 0.065011 | 0.065011 | 0.065011 | 0.0 | 0.30 Comm | 0.38841 | 0.38841 | 0.38841 | 0.0 | 1.79 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.01 Other | | 0.7552 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11028 -409.75626 -409.75626 -42.880396 225.38051 -156.13404 -197.88766 -409.75626 0 11100 -409.7564 -409.7564 -1.897569 -0.15102883 -3.7741063 -1.7675718 -409.7564 0 11200 -409.7564 -409.7564 -0.13528005 -1.8062255 0.21585218 1.1845332 -409.7564 0 11300 -409.7564 -409.7564 0.04295697 0.015864749 0.23075345 -0.11774729 -409.7564 0 11400 -409.7564 -409.7564 0.012631283 0.011868568 0.022660755 0.0033645252 -409.7564 0 11500 -409.7564 -409.7564 1.8136013e-06 2.8354507e-05 2.7378381e-05 -5.0292084e-05 -409.7564 0 11501 -409.7564 -409.7564 -8.1251189e-07 -4.6068533e-06 -2.8378325e-06 5.0071501e-06 -409.7564 0 Loop time of 21.683 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 = -409.756256977 -409.756397214 -409.756397214 Force two-norm initial, final = 0.293163 1.9383e-08 Force max component initial, final = 0.191586 4.27816e-09 Final line search alpha, max atom move = 1 4.27816e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 93.48 Neigh | 0.28883 | 0.28883 | 0.28883 | 0.0 | 1.33 Comm | 0.30803 | 0.30803 | 0.30803 | 0.0 | 1.42 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.01 Other | | 0.8151 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11501 -409.79342 -409.79342 -73.666411 377.69207 -266.61326 -332.07805 -409.79342 0 11600 -409.79379 -409.79379 -1.3297645 -1.9627891 -0.95867083 -1.0678334 -409.79379 0 11700 -409.7938 -409.7938 0.27953239 -1.725485 1.3565259 1.2075563 -409.7938 0 11773 -409.7938 -409.7938 0.012287335 0.010404084 -0.0082188403 0.03467676 -409.7938 0 Loop time of 12.872 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.793419933 -409.793797125 -409.793797125 Force two-norm initial, final = 0.492759 3.25283e-05 Force max component initial, final = 0.321048 2.94779e-05 Final line search alpha, max atom move = 1 2.94779e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 92.03 Neigh | 0.46033 | 0.46033 | 0.46033 | 0.0 | 3.58 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.83 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.16 Other | | 0.4383 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11773 -409.84151 -409.84151 -89.764971 517.3312 -371.45639 -415.16973 -409.84151 0 11800 -409.84209 -409.84209 -1.9731104 7.2490571 -23.722744 10.554355 -409.84209 0 11900 -409.84214 -409.84214 -3.110058 -7.8783155 -2.5516358 1.0997774 -409.84214 0 12000 -409.84214 -409.84214 -0.43621505 -0.74669894 -0.36906095 -0.19288525 -409.84214 0 12100 -409.84214 -409.84214 -0.25164002 -0.80800008 -0.57237966 0.62545969 -409.84214 0 12200 -409.84214 -409.84214 -0.011772432 -0.0060355332 -0.0154148 -0.013866964 -409.84214 0 12300 -409.84214 -409.84214 -0.00015873358 -0.0011736529 -0.00080164371 0.0014990959 -409.84214 0 12400 -409.84214 -409.84214 -8.2448991e-06 -1.2951977e-05 -4.9374929e-06 -6.8452274e-06 -409.84214 0 12473 -409.84214 -409.84214 9.4635573e-08 -1.3604098e-07 -1.1559238e-07 5.3554008e-07 -409.84214 0 Loop time of 32.6244 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 = -409.841506545 -409.842138707 -409.842138707 Force two-norm initial, final = 0.657156 8.26696e-10 Force max component initial, final = 0.439721 4.55233e-10 Final line search alpha, max atom move = 1 4.55233e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.275 | 30.275 | 30.275 | 0.0 | 92.80 Neigh | 0.74131 | 0.74131 | 0.74131 | 0.0 | 2.27 Comm | 0.45115 | 0.45115 | 0.45115 | 0.0 | 1.38 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.00 Other | | 1.155 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12473 -409.89511 -409.89511 -96.504393 630.93963 -463.77811 -456.6747 -409.89511 0 12500 -409.89585 -409.89585 -28.551864 -82.107605 -39.995453 36.447464 -409.89585 0 12600 -409.89591 -409.89591 1.2153561 2.6572475 0.69718105 0.29163979 -409.89591 0 12700 -409.89591 -409.89591 -0.52675856 -0.82542256 -0.74721883 -0.0076342992 -409.89591 0 12800 -409.89591 -409.89591 0.52685883 0.52031023 0.59120393 0.46906232 -409.89591 0 12900 -409.89591 -409.89591 -0.18650592 -0.13584976 -0.010247582 -0.41342043 -409.89591 0 13000 -409.89591 -409.89591 -0.004885964 -0.011396516 0.0018073014 -0.0050686773 -409.89591 0 13080 -409.89591 -409.89591 -4.7017353e-05 0.00031044976 -9.5597669e-05 -0.00035590415 -409.89591 0 Loop time of 27.951 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 = -409.89510762 -409.895912289 -409.895912289 Force two-norm initial, final = 0.781724 4.58213e-07 Force max component initial, final = 0.536248 3.02517e-07 Final line search alpha, max atom move = 1 3.02517e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.116 | 26.116 | 26.116 | 0.0 | 93.44 Neigh | 0.45622 | 0.45622 | 0.45622 | 0.0 | 1.63 Comm | 0.42957 | 0.42957 | 0.42957 | 0.0 | 1.54 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.06 Other | | 0.9311 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 36 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 : 13080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13080 -409.94713 -409.94713 -97.382486 707.679 -553.28138 -446.54508 -409.94713 0 13100 -409.94786 -409.94786 -28.184754 -13.215218 -54.573481 -16.765563 -409.94786 0 13200 -409.94795 -409.94795 0.098698258 -0.64873753 0.81999252 0.12483979 -409.94795 0 13300 -409.94795 -409.94795 -0.40616347 -1.7000787 0.28161444 0.19997382 -409.94795 0 13400 -409.94795 -409.94795 -0.020550305 -0.094545359 -0.036503756 0.069398201 -409.94795 0 13500 -409.94795 -409.94795 0.08021694 0.20840486 0.022548838 0.0096971179 -409.94795 0 13600 -409.94795 -409.94795 -0.00012642609 2.1778678e-05 -0.00019498824 -0.00020606872 -409.94795 0 13700 -409.94795 -409.94795 -5.5875849e-05 0.00019826776 -0.0002687097 -9.7185599e-05 -409.94795 0 13800 -409.94795 -409.94795 -4.9046024e-09 -4.9698085e-07 4.3867462e-08 4.3839959e-07 -409.94795 0 13869 -409.94795 -409.94795 -1.7362665e-08 -4.204817e-08 1.7014266e-10 -1.0209967e-08 -409.94795 0 Loop time of 36.6053 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947130273 -409.947949272 -409.947949272 Force two-norm initial, final = 0.862113 4.11175e-11 Force max component initial, final = 0.601427 3.5719e-11 Final line search alpha, max atom move = 1 3.5719e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.881 | 33.881 | 33.881 | 0.0 | 92.56 Neigh | 0.62353 | 0.62353 | 0.62353 | 0.0 | 1.70 Comm | 0.66178 | 0.66178 | 0.66178 | 0.0 | 1.81 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018506 | 0.0018506 | 0.0018506 | 0.0 | 0.01 Other | | 1.437 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 13869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13869 -409.98896 -409.98896 -79.325716 737.76548 -620.39346 -355.34917 -409.98896 0 13900 -409.98955 -409.98955 -25.365681 -29.459712 -42.474265 -4.1630659 -409.98955 0 14000 -409.98959 -409.98959 -2.4415117 -2.4317392 -3.1002791 -1.7925169 -409.98959 0 14100 -409.98959 -409.98959 -0.077988327 -0.62506067 0.25502842 0.13606727 -409.98959 0 14200 -409.98959 -409.98959 -0.083299559 -0.28251894 -0.13090048 0.16352074 -409.98959 0 14300 -409.98959 -409.98959 0.0075977248 0.053377792 0.02143596 -0.052020578 -409.98959 0 14363 -409.98959 -409.98959 0.00020730238 0.00042686777 0.00062606556 -0.00043102621 -409.98959 0 Loop time of 24.0366 on 1 procs for 494 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 = -409.988960658 -409.989592807 -409.989592807 Force two-norm initial, final = 0.879128 2.808e-06 Force max component initial, final = 0.62695 6.30121e-07 Final line search alpha, max atom move = 1 6.30121e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.579 | 22.579 | 22.579 | 0.0 | 93.94 Neigh | 0.35114 | 0.35114 | 0.35114 | 0.0 | 1.46 Comm | 0.25919 | 0.25919 | 0.25919 | 0.0 | 1.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.00 Other | | 0.8457 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 14363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14363 -410.01126 -410.01126 -38.787259 726.03949 -659.91888 -182.48238 -410.01126 0 14400 -410.0116 -410.0116 0.12036376 -0.39587456 1.3651245 -0.60815865 -410.0116 0 14500 -410.01161 -410.01161 0.02890264 3.2604903 0.90648391 -4.0802663 -410.01161 0 14600 -410.01161 -410.01161 -0.28802466 -0.19105261 -0.35314354 -0.31987783 -410.01161 0 14641 -410.01161 -410.01161 0.0063756122 0.0074286244 -0.019891919 0.031590131 -410.01161 0 Loop time of 13.5456 on 1 procs for 278 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 = -410.011255649 -410.011606323 -410.011606323 Force two-norm initial, final = 0.849909 6.95078e-05 Force max component initial, final = 0.616949 2.68446e-05 Final line search alpha, max atom move = 1 2.68446e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 95.11 Neigh | 0.19163 | 0.19163 | 0.19163 | 0.0 | 1.41 Comm | 0.13494 | 0.13494 | 0.13494 | 0.0 | 1.00 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.16 Other | | 0.3151 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 14641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14641 -410.00489 -410.00489 12.360537 658.58602 -677.52801 56.023608 -410.00489 0 14700 -410.00513 -410.00513 -2.3616998 -2.3667796 -5.1567499 0.43843013 -410.00513 0 14800 -410.00514 -410.00514 0.34863665 0.6598044 -0.30639307 0.69249863 -410.00514 0 14900 -410.00514 -410.00514 0.2850064 0.10221798 0.91302529 -0.16022408 -410.00514 0 15000 -410.00514 -410.00514 0.12127756 0.36717957 -0.15850187 0.15515498 -410.00514 0 15100 -410.00514 -410.00514 0.052679291 0.026131471 0.039280774 0.092625629 -410.00514 0 15200 -410.00514 -410.00514 0.00078136285 0.00046842846 -0.0028048441 0.0046805042 -410.00514 0 15300 -410.00514 -410.00514 4.4288111e-05 0.00042159335 -0.00033140529 4.2676278e-05 -410.00514 0 15400 -410.00514 -410.00514 2.2005652e-06 1.9031057e-07 -2.8465878e-06 9.2579729e-06 -410.00514 0 15500 -410.00514 -410.00514 -2.3011277e-08 1.1933908e-08 -7.3454948e-08 -7.5127897e-09 -410.00514 0 15600 -410.00514 -410.00514 -3.955528e-09 -1.6592169e-08 1.8932939e-09 2.832291e-09 -410.00514 0 15612 -410.00514 -410.00514 -2.1116762e-09 -7.0804414e-10 -1.1838805e-09 -4.4431039e-09 -410.00514 0 Loop time of 46.6016 on 1 procs for 971 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 = -410.004894935 -410.005135707 -410.005135707 Force two-norm initial, final = 0.804802 5.94601e-12 Force max component initial, final = 0.57571 3.77536e-12 Final line search alpha, max atom move = 1 3.77536e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.076 | 44.076 | 44.076 | 0.0 | 94.58 Neigh | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.26 Comm | 0.70653 | 0.70653 | 0.70653 | 0.0 | 1.52 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.022986 | 0.022986 | 0.022986 | 0.0 | 0.05 Other | | 1.672 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 15612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15612 -409.9628 -409.9628 81.222699 542.10088 -668.32316 369.89037 -409.9628 0 15700 -409.96342 -409.96342 -10.745226 -16.290376 -4.4529643 -11.492339 -409.96342 0 15800 -409.96342 -409.96342 0.94907752 2.2401594 0.839635 -0.23256184 -409.96342 0 15900 -409.96343 -409.96343 -0.073431235 -0.25999786 -0.011344195 0.051048348 -409.96343 0 16000 -409.96343 -409.96343 0.0055007183 -0.013137436 0.028820814 0.00081877614 -409.96343 0 16100 -409.96343 -409.96343 5.6193024e-05 0.00031085743 -0.00027973867 0.00013746031 -409.96343 0 16200 -409.96343 -409.96343 7.207864e-08 5.8778809e-08 -1.7828672e-07 3.3574383e-07 -409.96343 0 16300 -409.96343 -409.96343 -7.0876322e-09 -7.037486e-09 -7.9134631e-09 -6.3119474e-09 -409.96343 0 16313 -409.96343 -409.96343 5.4133232e-09 -6.4012667e-09 5.2884124e-10 2.2112395e-08 -409.96343 0 Loop time of 34.3327 on 1 procs for 701 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 = -409.962795656 -409.9634251 -409.9634251 Force two-norm initial, final = 0.803468 2.02237e-11 Force max component initial, final = 0.567894 1.87881e-11 Final line search alpha, max atom move = 1 1.87881e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.794 | 31.794 | 31.794 | 0.0 | 92.61 Neigh | 0.64622 | 0.64622 | 0.64622 | 0.0 | 1.88 Comm | 0.56989 | 0.56989 | 0.56989 | 0.0 | 1.66 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.00 Other | | 1.321 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16313 -409.88164 -409.88164 153.42599 373.53529 -629.82809 716.57076 -409.88164 0 16400 -409.88338 -409.88338 -14.901743 -13.837785 -33.032434 2.1649898 -409.88338 0 16500 -409.88339 -409.88339 -0.57289657 -2.4766242 2.2295154 -1.4715809 -409.88339 0 16600 -409.88339 -409.88339 -0.049608899 0.15087894 -0.19338937 -0.10631627 -409.88339 0 16700 -409.88339 -409.88339 -0.0038705058 0.053169294 -0.069816318 0.0050355056 -409.88339 0 16800 -409.88339 -409.88339 0.0025329862 0.013020318 -0.0030753948 -0.0023459644 -409.88339 0 16820 -409.88339 -409.88339 0.00073275964 0.0046092419 -0.00050605676 -0.0019049062 -409.88339 0 Loop time of 24.971 on 1 procs for 507 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 = -409.881644379 -409.883393725 -409.883393725 Force two-norm initial, final = 0.895202 9.77561e-06 Force max component initial, final = 0.608926 3.91659e-06 Final line search alpha, max atom move = 1 3.91659e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.354 | 23.354 | 23.354 | 0.0 | 93.53 Neigh | 0.67053 | 0.67053 | 0.67053 | 0.0 | 2.69 Comm | 0.25403 | 0.25403 | 0.25403 | 0.0 | 1.02 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.00 Other | | 0.6906 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16820 -409.76286 -409.76286 224.13644 184.31647 -576.94992 1065.0428 -409.76286 0 16900 -409.76637 -409.76637 -4.5001311 1.4883845 -2.4804989 -12.508279 -409.76637 0 17000 -409.76641 -409.76641 0.022156557 3.5554587 2.7738174 -6.2628064 -409.76641 0 17100 -409.76641 -409.76641 -0.14444796 -0.40567554 -0.10578193 0.078113599 -409.76641 0 17200 -409.76641 -409.76641 0.3895929 0.29407714 1.1945021 -0.31980059 -409.76641 0 17300 -409.76641 -409.76641 0.22653111 0.12873023 0.29246613 0.25839699 -409.76641 0 17400 -409.76641 -409.76641 0.081973556 0.0011692078 0.068687813 0.17606365 -409.76641 0 17500 -409.76641 -409.76641 0.0091518255 0.045515593 0.054202175 -0.072262291 -409.76641 0 17503 -409.76641 -409.76641 -0.054712091 -0.048767489 0.0088357057 -0.12420449 -409.76641 0 Loop time of 32.3555 on 1 procs for 683 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.762857781 -409.766409637 -409.766409637 Force two-norm initial, final = 1.08548 0.000152392 Force max component initial, final = 0.90515 0.000105537 Final line search alpha, max atom move = 1 0.000105537 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.704 | 29.704 | 29.704 | 0.0 | 91.81 Neigh | 0.92461 | 0.92461 | 0.92461 | 0.0 | 2.86 Comm | 0.47547 | 0.47547 | 0.47547 | 0.0 | 1.47 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.00 Other | | 1.249 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17503 -409.61241 -409.61241 288.05681 -13.934023 -506.45085 1384.5553 -409.61241 0 17600 -409.61806 -409.61806 -8.0896806 -19.745915 -17.246506 12.723379 -409.61806 0 17700 -409.61808 -409.61808 -4.0059926 -9.11763 1.7020316 -4.6023793 -409.61808 0 17800 -409.61808 -409.61808 -0.27042467 -0.28559304 -0.39350833 -0.13217266 -409.61808 0 17900 -409.61808 -409.61808 0.0054777562 0.014885235 -0.0080381327 0.0095861662 -409.61808 0 18000 -409.61808 -409.61808 -9.354646e-05 0.0001815646 -0.00050163636 3.9432373e-05 -409.61808 0 18100 -409.61808 -409.61808 -2.365475e-07 -8.5388162e-07 -7.2864112e-07 8.7288024e-07 -409.61808 0 18200 -409.61808 -409.61808 -1.1590605e-07 2.5356581e-08 -1.9758312e-07 -1.754916e-07 -409.61808 0 18211 -409.61808 -409.61808 6.0743354e-09 5.9752662e-08 1.7283855e-08 -5.8813511e-08 -409.61808 0 Loop time of 32.7717 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 = -409.612410239 -409.618077607 -409.618077607 Force two-norm initial, final = 1.31349 7.591e-11 Force max component initial, final = 1.17689 5.08049e-11 Final line search alpha, max atom move = 1 5.08049e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.167 | 30.167 | 30.167 | 0.0 | 92.05 Neigh | 0.81124 | 0.81124 | 0.81124 | 0.0 | 2.48 Comm | 0.70866 | 0.70866 | 0.70866 | 0.0 | 2.16 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.00 Other | | 1.083 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18211 -409.43924 -409.43924 332.97183 -196.07202 -432.89236 1627.8799 -409.43924 0 18300 -409.44674 -409.44674 -70.799983 -42.068654 -153.38922 -16.94207 -409.44674 0 18400 -409.4468 -409.4468 -0.60441262 2.1098882 2.7320919 -6.655218 -409.4468 0 18500 -409.4468 -409.4468 -3.1823277 -1.3665016 -3.0686492 -5.1118322 -409.4468 0 18600 -409.4468 -409.4468 0.19506678 0.31736737 0.13466978 0.13316318 -409.4468 0 18696 -409.4468 -409.4468 -0.0098838173 -0.0093702353 -0.009363614 -0.010917603 -409.4468 0 Loop time of 22.7887 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 = -409.439240934 -409.446800793 -409.446800793 Force two-norm initial, final = 1.51311 2.12145e-05 Force max component initial, final = 1.38403 9.27975e-06 Final line search alpha, max atom move = 1 9.27975e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 90.74 Neigh | 0.85959 | 0.85959 | 0.85959 | 0.0 | 3.77 Comm | 0.40583 | 0.40583 | 0.40583 | 0.0 | 1.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.00 Other | | 0.8429 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18696 -409.25355 -409.25355 366.68835 -344.23623 -350.95884 1795.2601 -409.25355 0 18700 -409.25929 -409.25929 179.32376 163.6275 -209.8241 584.16787 -409.25929 0 18800 -409.26233 -409.26233 -22.21352 -7.5653577 -39.024112 -20.05109 -409.26233 0 18900 -409.26235 -409.26235 0.18394761 -3.4092314 2.2621378 1.6989365 -409.26235 0 19000 -409.26235 -409.26235 -2.9532644 -2.6642938 -0.18447132 -6.0110282 -409.26235 0 19100 -409.26235 -409.26235 0.012555553 0.052861018 -0.029368382 0.014174022 -409.26235 0 19200 -409.26235 -409.26235 0.0066593649 -0.0063559811 0.025682855 0.00065122122 -409.26235 0 19300 -409.26235 -409.26235 0.00045312925 -0.0036400845 0.0027909834 0.0022084889 -409.26235 0 19400 -409.26235 -409.26235 2.8761916e-06 2.2135084e-05 -3.2435671e-05 1.8929162e-05 -409.26235 0 19405 -409.26235 -409.26235 -1.0802188e-06 -6.6184814e-05 9.7507706e-05 -3.4563549e-05 -409.26235 0 Loop time of 32.9479 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 = -409.253553902 -409.262353836 -409.262353836 Force two-norm initial, final = 1.65986 1.05098e-07 Force max component initial, final = 1.52674 8.29519e-08 Final line search alpha, max atom move = 1 8.29519e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.246 | 30.246 | 30.246 | 0.0 | 91.80 Neigh | 0.97974 | 0.97974 | 0.97974 | 0.0 | 2.97 Comm | 0.45786 | 0.45786 | 0.45786 | 0.0 | 1.39 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.00 Other | | 1.262 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 19405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19405 -409.06503 -409.06503 380.26609 -448.29434 -278.3816 1867.4742 -409.06503 0 19500 -409.07416 -409.07416 13.234815 13.722715 13.486485 12.495245 -409.07416 0 19600 -409.07422 -409.07422 -0.43996697 -0.053320382 -0.010884229 -1.2556963 -409.07422 0 19700 -409.07422 -409.07422 -0.52964542 -0.71166972 0.53760997 -1.4148765 -409.07422 0 19800 -409.07422 -409.07422 -0.0013086176 -0.0010945976 -0.0010528115 -0.0017784435 -409.07422 0 19900 -409.07422 -409.07422 -9.5522687e-07 -1.3688846e-06 -6.1737463e-07 -8.7942141e-07 -409.07422 0 19927 -409.07422 -409.07422 -2.232175e-07 -1.9735882e-07 -2.2869544e-07 -2.4359825e-07 -409.07422 0 Loop time of 24.4186 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 = -409.065034506 -409.0742248 -409.0742248 Force two-norm initial, final = 1.72883 3.42627e-10 Force max component initial, final = 1.58863 2.07176e-10 Final line search alpha, max atom move = 1 2.07176e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.322 | 22.322 | 22.322 | 0.0 | 91.41 Neigh | 0.89396 | 0.89396 | 0.89396 | 0.0 | 3.66 Comm | 0.33622 | 0.33622 | 0.33622 | 0.0 | 1.38 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.00 Other | | 0.8652 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 19927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19927 -408.88208 -408.88208 370.33268 -515.28435 -222.39336 1848.6757 -408.88208 0 20000 -408.89068 -408.89068 -14.806043 7.5584181 -30.965747 -21.010801 -408.89068 0 20100 -408.89083 -408.89083 -0.54326559 -0.28653431 -1.3685582 0.025295711 -408.89083 0 20200 -408.89083 -408.89083 -0.64979151 0.17684138 -2.2099603 0.083744351 -408.89083 0 20300 -408.89083 -408.89083 -0.027083773 -0.21280943 0.10358076 0.027977355 -408.89083 0 20400 -408.89083 -408.89083 -0.00010978629 -0.00058540144 0.00044985208 -0.00019380951 -408.89083 0 20500 -408.89083 -408.89083 -4.9394985e-06 -1.7947873e-06 -8.3743573e-06 -4.6493508e-06 -408.89083 0 20600 -408.89083 -408.89083 -1.0890963e-07 -3.1652144e-08 -1.981024e-07 -9.6974346e-08 -408.89083 0 20700 -408.89083 -408.89083 -8.2595612e-10 8.8317002e-09 -6.0469915e-09 -5.2625771e-09 -408.89083 0 20710 -408.89083 -408.89083 4.1269404e-10 6.6038212e-10 -7.6908945e-10 1.3467895e-09 -408.89083 0 Loop time of 36.6009 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.882083562 -408.89083381 -408.89083381 Force two-norm initial, final = 1.7193 2.56983e-12 Force max component initial, final = 1.57315 1.14582e-12 Final line search alpha, max atom move = 1 1.14582e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.586 | 33.586 | 33.586 | 0.0 | 91.76 Neigh | 1.1935 | 1.1935 | 1.1935 | 0.0 | 3.26 Comm | 0.5249 | 0.5249 | 0.5249 | 0.0 | 1.43 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.00 Other | | 1.294 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20710 -408.71132 -408.71132 350.18613 -533.36048 -171.8368 1755.7557 -408.71132 0 20800 -408.71897 -408.71897 -1.6170221 -14.547963 25.151403 -15.454506 -408.71897 0 20900 -408.71903 -408.71903 -0.49515387 0.72936087 0.66798189 -2.8828044 -408.71903 0 21000 -408.71903 -408.71903 -3.7075902 -3.5569912 -2.9780433 -4.5877361 -408.71903 0 21100 -408.71903 -408.71903 -0.035899038 -0.02132912 -0.018610862 -0.067757132 -408.71903 0 21200 -408.71903 -408.71903 -0.0019480584 -0.012871056 0.018292915 -0.011266034 -408.71903 0 21300 -408.71903 -408.71903 -0.0051328457 -0.0024820494 -0.0062939708 -0.0066225169 -408.71903 0 21400 -408.71903 -408.71903 -0.00010124633 -0.00013173703 -7.5650075e-05 -9.6351879e-05 -408.71903 0 21500 -408.71903 -408.71903 -4.6522421e-08 6.8627037e-09 1.6160227e-09 -1.4804599e-07 -408.71903 0 21600 -408.71903 -408.71903 8.2264855e-09 6.7982148e-09 1.162373e-08 6.2575116e-09 -408.71903 0 21663 -408.71903 -408.71903 -2.6483847e-09 -6.6853545e-09 -1.9746834e-09 7.148837e-10 -408.71903 0 Loop time of 44.2208 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.711321568 -408.719029314 -408.719029314 Force two-norm initial, final = 1.63858 7.60399e-12 Force max component initial, final = 1.49456 5.69395e-12 Final line search alpha, max atom move = 1 5.69395e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.002 | 41.002 | 41.002 | 0.0 | 92.72 Neigh | 0.90413 | 0.90413 | 0.90413 | 0.0 | 2.04 Comm | 0.73628 | 0.73628 | 0.73628 | 0.0 | 1.67 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0021765 | 0.0021765 | 0.0021765 | 0.0 | 0.00 Other | | 1.576 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 21663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21663 -408.55779 -408.55779 313.91325 -520.52709 -133.33852 1595.6054 -408.55779 0 21700 -408.5637 -408.5637 -101.17766 -195.79615 -94.39718 -13.339664 -408.5637 0 21800 -408.56406 -408.56406 -0.76447421 0.089857062 0.65689957 -3.0401793 -408.56406 0 21900 -408.56406 -408.56406 0.043867098 0.25397817 0.073765788 -0.19614266 -408.56406 0 22000 -408.56406 -408.56406 -0.12793969 -0.2471765 0.12468954 -0.26133212 -408.56406 0 22100 -408.56406 -408.56406 -0.0015697917 0.014239658 0.015791248 -0.034740281 -408.56406 0 22200 -408.56406 -408.56406 -0.00018560129 0.00044654761 7.6007087e-05 -0.0010793586 -408.56406 0 22271 -408.56406 -408.56406 4.7853976e-06 1.1542942e-05 5.6032891e-06 -2.7900382e-06 -408.56406 0 Loop time of 28.3651 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 = -408.557792335 -408.564063383 -408.564063383 Force two-norm initial, final = 1.49593 1.75825e-08 Force max component initial, final = 1.35867 9.83388e-09 Final line search alpha, max atom move = 1 9.83388e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 91.71 Neigh | 0.83795 | 0.83795 | 0.83795 | 0.0 | 2.95 Comm | 0.41382 | 0.41382 | 0.41382 | 0.0 | 1.46 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.06 Other | | 1.081 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 22271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22271 -408.42512 -408.42512 273.95837 -474.59368 -99.652058 1396.1209 -408.42512 0 22300 -408.42951 -408.42951 1.2311514 -0.10314596 -16.081326 19.877926 -408.42951 0 22400 -408.42982 -408.42982 -7.3341758 -2.9058717 -11.141946 -7.9547092 -408.42982 0 22500 -408.42983 -408.42983 0.037681136 0.097271169 0.17313689 -0.15736465 -408.42983 0 22600 -408.42983 -408.42983 -0.047397563 0.2666392 -0.10812826 -0.30070364 -408.42983 0 22700 -408.42983 -408.42983 -2.8682933e-06 0.0010773508 -0.0008780654 -0.0002078903 -408.42983 0 22800 -408.42983 -408.42983 -9.7097377e-07 8.3240271e-05 -4.6035816e-05 -4.0117377e-05 -408.42983 0 22900 -408.42983 -408.42983 2.7950479e-07 1.1576395e-07 2.9651227e-07 4.2623815e-07 -408.42983 0 22949 -408.42983 -408.42983 1.0404433e-07 5.7642092e-08 2.6946205e-07 -1.4971153e-08 -408.42983 0 Loop time of 31.2014 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 = -408.425118618 -408.429832659 -408.429832659 Force two-norm initial, final = 1.31214 2.36347e-10 Force max component initial, final = 1.18916 2.29563e-10 Final line search alpha, max atom move = 1 2.29563e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.84 | 28.84 | 28.84 | 0.0 | 92.43 Neigh | 0.63849 | 0.63849 | 0.63849 | 0.0 | 2.05 Comm | 0.51276 | 0.51276 | 0.51276 | 0.0 | 1.64 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.06 Other | | 1.192 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 58 Dangerous builds = 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 : 22949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22949 -408.31583 -408.31583 228.54421 -404.08507 -71.794497 1161.5122 -408.31583 0 23000 -408.31896 -408.31896 2.4163376 8.9434865 9.4018957 -11.09637 -408.31896 0 23100 -408.31905 -408.31905 -0.95847887 1.50424 -0.40484257 -3.9748341 -408.31905 0 23200 -408.31905 -408.31905 0.36967226 -0.24146899 0.79175073 0.55873505 -408.31905 0 23300 -408.31905 -408.31905 0.022239899 0.016865354 0.020093038 0.029761306 -408.31905 0 23400 -408.31905 -408.31905 -0.00050065909 -0.00019592991 9.3309317e-05 -0.0013993567 -408.31905 0 23485 -408.31905 -408.31905 6.6219813e-05 9.5606147e-05 3.6361447e-05 6.6691846e-05 -408.31905 0 Loop time of 24.9696 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 = -408.315830174 -408.319051685 -408.319051685 Force two-norm initial, final = 1.093 1.16227e-07 Force max component initial, final = 0.989591 8.1485e-08 Final line search alpha, max atom move = 1 8.1485e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.926 | 22.926 | 22.926 | 0.0 | 91.82 Neigh | 0.79122 | 0.79122 | 0.79122 | 0.0 | 3.17 Comm | 0.34882 | 0.34882 | 0.34882 | 0.0 | 1.40 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.00 Other | | 0.9022 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23485 -408.23169 -408.23169 172.74857 -324.2881 -51.918182 894.452 -408.23169 0 23500 -408.2333 -408.2333 -18.784569 -52.288438 24.526952 -28.592223 -408.2333 0 23600 -408.2336 -408.2336 -12.762059 -20.322939 -12.556479 -5.4067603 -408.2336 0 23700 -408.23361 -408.23361 -0.044371634 4.7236964 -2.4281744 -2.4286369 -408.23361 0 23800 -408.23361 -408.23361 0.0027506294 -1.1139854 1.0979811 0.024256222 -408.23361 0 23900 -408.23361 -408.23361 -0.0078234874 -0.0059519359 -0.11370306 0.096184536 -408.23361 0 24000 -408.23361 -408.23361 -0.0092671784 -0.021258008 -0.014101904 0.0075583767 -408.23361 0 24100 -408.23361 -408.23361 -0.0027682721 -0.0033527092 -0.0026644258 -0.0022876813 -408.23361 0 24200 -408.23361 -408.23361 2.5945045e-05 0.00070214398 -0.00045272335 -0.00017158549 -408.23361 0 24300 -408.23361 -408.23361 -1.3438485e-07 -2.9416622e-07 -3.6028185e-07 2.512935e-07 -408.23361 0 24375 -408.23361 -408.23361 3.6824957e-08 -1.4246083e-08 4.6221496e-08 7.8499459e-08 -408.23361 0 Loop time of 40.6618 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 = -408.231691073 -408.233606731 -408.233606731 Force two-norm initial, final = 0.845238 7.8774e-11 Force max component initial, final = 0.762231 6.68911e-11 Final line search alpha, max atom move = 1 6.68911e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.893 | 37.893 | 37.893 | 0.0 | 93.19 Neigh | 0.58487 | 0.58487 | 0.58487 | 0.0 | 1.44 Comm | 0.45638 | 0.45638 | 0.45638 | 0.0 | 1.12 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.022324 | 0.022324 | 0.022324 | 0.0 | 0.05 Other | | 1.705 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 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 : 24375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24375 -408.1738 -408.1738 117.94282 -227.72894 -33.79722 615.35462 -408.1738 0 24400 -408.17464 -408.17464 -11.071321 22.936455 -14.962753 -41.187663 -408.17464 0 24500 -408.17472 -408.17472 0.12245652 -1.5087681 0.78251236 1.0936253 -408.17472 0 24600 -408.17472 -408.17472 -0.41210406 -2.5919192 0.12517266 1.2304344 -408.17472 0 24700 -408.17472 -408.17472 -0.027354101 -0.040703576 -0.10274462 0.061385893 -408.17472 0 24800 -408.17472 -408.17472 0.011876935 0.0062242376 0.0076907029 0.021715865 -408.17472 0 24900 -408.17472 -408.17472 0.00023886514 -0.00054107481 0.00089180463 0.0003658656 -408.17472 0 25000 -408.17472 -408.17472 1.6150678e-07 -5.8887361e-07 -4.8796296e-07 1.5613569e-06 -408.17472 0 25100 -408.17472 -408.17472 -4.8350637e-08 3.8025176e-08 -4.766434e-08 -1.3541275e-07 -408.17472 0 25119 -408.17472 -408.17472 3.8472249e-08 1.0259437e-07 -8.8660555e-08 1.0148293e-07 -408.17472 0 Loop time of 34.0735 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 = -408.173802641 -408.174717504 -408.174717504 Force two-norm initial, final = 0.582912 1.49086e-10 Force max component initial, final = 0.524482 8.74608e-11 Final line search alpha, max atom move = 1 8.74608e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.981 | 31.981 | 31.981 | 0.0 | 93.86 Neigh | 0.41472 | 0.41472 | 0.41472 | 0.0 | 1.22 Comm | 0.45566 | 0.45566 | 0.45566 | 0.0 | 1.34 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.01 Other | | 1.22 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 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 : 25119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25119 -408.14284 -408.14284 65.439041 -118.85785 -17.473476 332.64845 -408.14284 0 25200 -408.14311 -408.14311 1.0683318 9.7563248 9.7138367 -16.265166 -408.14311 0 25300 -408.14312 -408.14312 -2.1395164 1.4314235 -6.1528461 -1.6971265 -408.14312 0 25400 -408.14312 -408.14312 0.034716402 0.07894512 0.032616698 -0.0074126127 -408.14312 0 25500 -408.14312 -408.14312 -0.00049353444 -0.0014886455 -0.0002502816 0.00025832378 -408.14312 0 25600 -408.14312 -408.14312 -5.1556454e-07 -1.0838087e-05 -7.2850136e-06 1.6576407e-05 -408.14312 0 25700 -408.14312 -408.14312 -3.7121981e-08 -6.2232141e-08 4.4039951e-08 -9.3173752e-08 -408.14312 0 25780 -408.14312 -408.14312 1.4142813e-09 9.7937514e-10 1.132208e-09 2.1312607e-09 -408.14312 0 Loop time of 30.1651 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 = -408.142839959 -408.143115654 -408.143115654 Force two-norm initial, final = 0.314141 3.5916e-12 Force max component initial, final = 0.283558 1.81671e-12 Final line search alpha, max atom move = 1 1.81671e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.368 | 28.368 | 28.368 | 0.0 | 94.04 Neigh | 0.33803 | 0.33803 | 0.33803 | 0.0 | 1.12 Comm | 0.46209 | 0.46209 | 0.46209 | 0.0 | 1.53 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 0.9952 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 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 : 25780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25780 -408.13915 -408.13915 5.8373146 -15.405486 -5.663339 38.580769 -408.13915 0 25800 -408.13917 -408.13917 -1.7659128 -3.1736646 -4.5145672 2.3904935 -408.13917 0 25900 -408.13917 -408.13917 0.4349167 -0.03676796 0.94293784 0.39858021 -408.13917 0 26000 -408.13917 -408.13917 0.079032422 -0.74914133 0.58321723 0.40302136 -408.13917 0 26100 -408.13917 -408.13917 -0.071812036 -0.087848627 -0.070758551 -0.056828929 -408.13917 0 26200 -408.13917 -408.13917 -5.4295863e-06 -0.00023906744 -0.00014905456 0.00037183324 -408.13917 0 26300 -408.13917 -408.13917 7.9152919e-09 -1.1393996e-07 1.5785012e-07 -2.0164284e-08 -408.13917 0 26400 -408.13917 -408.13917 1.811852e-08 1.2852922e-08 1.5829901e-08 2.5672738e-08 -408.13917 0 26475 -408.13917 -408.13917 -6.4968774e-09 5.1462206e-09 -1.2852669e-08 -1.1784184e-08 -408.13917 0 Loop time of 31.1962 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 = -408.139150743 -408.139170743 -408.139170743 Force two-norm initial, final = 0.042855 1.95911e-11 Force max component initial, final = 0.0328895 1.09568e-11 Final line search alpha, max atom move = 1 1.09568e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.587 | 29.587 | 29.587 | 0.0 | 94.84 Neigh | 0.044555 | 0.044555 | 0.044555 | 0.0 | 0.14 Comm | 0.42161 | 0.42161 | 0.42161 | 0.0 | 1.35 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.00 Other | | 1.142 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 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 : 26475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26475 -408.16275 -408.16275 -50.189801 91.96858 6.3230745 -248.86106 -408.16275 0 26500 -408.16289 -408.16289 5.3757547 27.099817 7.3337535 -18.306307 -408.16289 0 26600 -408.16291 -408.16291 -2.5291384 -0.71577749 -6.3700092 -0.5016284 -408.16291 0 26700 -408.16291 -408.16291 -1.6113421 -1.554077 -0.81798496 -2.4619644 -408.16291 0 26800 -408.16292 -408.16292 -0.19660159 0.88638093 -0.25953717 -1.2166485 -408.16292 0 26900 -408.16292 -408.16292 -0.024771502 0.16769518 -0.14206664 -0.09994305 -408.16292 0 27000 -408.16292 -408.16292 -0.0017058701 -0.0062627086 0.0030918635 -0.0019467651 -408.16292 0 27100 -408.16292 -408.16292 0.00022262134 -6.0739321e-05 0.0005068113 0.00022179205 -408.16292 0 27200 -408.16292 -408.16292 -4.2165862e-08 5.4475593e-08 -8.2632496e-08 -9.8340683e-08 -408.16292 0 27300 -408.16292 -408.16292 5.9849763e-08 -1.6344424e-09 1.3197243e-07 4.9211302e-08 -408.16292 0 27322 -408.16292 -408.16292 3.0922931e-08 3.4436083e-08 -1.0701494e-08 6.9034204e-08 -408.16292 0 Loop time of 38.7033 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 = -408.162753313 -408.162915314 -408.162915314 Force two-norm initial, final = 0.235894 6.94254e-11 Force max component initial, final = 0.212151 5.88518e-11 Final line search alpha, max atom move = 1 5.88518e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.233 | 36.233 | 36.233 | 0.0 | 93.62 Neigh | 0.55264 | 0.55264 | 0.55264 | 0.0 | 1.43 Comm | 0.49124 | 0.49124 | 0.49124 | 0.0 | 1.27 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.424 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71134 ave 71134 max 71134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71134 Ave neighs/atom = 613.224 Neighbor list builds = 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 : 27322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27322 -408.21342 -408.21342 -100.47659 195.59567 25.571652 -522.59709 -408.21342 0 27400 -408.21408 -408.21408 4.7137131 -16.766905 30.157191 0.75085361 -408.21408 0 27500 -408.2141 -408.2141 1.0204126 -4.5367645 5.5813578 2.0166444 -408.2141 0 27600 -408.2141 -408.2141 0.82197281 1.5239064 2.0336412 -1.0916292 -408.2141 0 27700 -408.2141 -408.2141 0.13135675 0.73874692 -0.29065965 -0.054017019 -408.2141 0 27800 -408.2141 -408.2141 -0.00063816609 0.013558081 -0.021999963 0.0065273838 -408.2141 0 27900 -408.2141 -408.2141 6.4788918e-06 -9.9865563e-05 7.3774931e-05 4.5527308e-05 -408.2141 0 28000 -408.2141 -408.2141 -1.6090036e-07 1.9754946e-06 -1.6154257e-06 -8.4276998e-07 -408.2141 0 28063 -408.2141 -408.2141 3.6988681e-07 3.35536e-07 3.4211312e-07 4.3201133e-07 -408.2141 0 Loop time of 34.5998 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 = -408.213422311 -408.214104665 -408.214104665 Force two-norm initial, final = 0.495518 7.28741e-10 Force max component initial, final = 0.445486 3.6828e-10 Final line search alpha, max atom move = 1 3.6828e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.89 | 31.89 | 31.89 | 0.0 | 92.17 Neigh | 1.0707 | 1.0707 | 1.0707 | 0.0 | 3.09 Comm | 0.40473 | 0.40473 | 0.40473 | 0.0 | 1.17 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.06 Other | | 1.212 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 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 : 28063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28063 -408.29055 -408.29055 -152.08665 288.57176 43.288661 -788.12036 -408.29055 0 28100 -408.29196 -408.29196 3.0152334 -20.423162 64.053478 -34.584615 -408.29196 0 28200 -408.29211 -408.29211 0.091539163 -1.7259439 -1.9563222 3.9568836 -408.29211 0 28300 -408.29211 -408.29211 0.72469188 0.10188945 0.73507856 1.3371076 -408.29211 0 28400 -408.29211 -408.29211 0.0028239717 0.071735254 -0.10556445 0.042301112 -408.29211 0 28500 -408.29211 -408.29211 -0.00056891017 -0.0004542156 -3.4190928e-05 -0.001218324 -408.29211 0 28588 -408.29211 -408.29211 -4.7115662e-06 -3.2101708e-05 -4.3161153e-05 6.1128162e-05 -408.29211 0 Loop time of 24.4844 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 = -408.29055393 -408.292109229 -408.292109229 Force two-norm initial, final = 0.745302 7.11023e-08 Force max component initial, final = 0.671759 5.2106e-08 Final line search alpha, max atom move = 1 5.2106e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.367 | 22.367 | 22.367 | 0.0 | 91.35 Neigh | 0.80791 | 0.80791 | 0.80791 | 0.0 | 3.30 Comm | 0.34426 | 0.34426 | 0.34426 | 0.0 | 1.41 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.00 Other | | 0.9642 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 70 Dangerous builds = 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 : 28588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28588 -408.39316 -408.39316 -206.76428 360.51409 60.514169 -1041.3211 -408.39316 0 28600 -408.39526 -408.39526 -100.91508 -150.61672 -20.856728 -131.2718 -408.39526 0 28700 -408.39587 -408.39587 10.812106 23.558455 28.897027 -20.019163 -408.39587 0 28800 -408.39589 -408.39589 -0.33630306 -1.0944529 0.015771947 0.069771742 -408.39589 0 28900 -408.39589 -408.39589 -0.054375093 -0.17615398 -0.010615492 0.023644191 -408.39589 0 29000 -408.39589 -408.39589 -0.0047067679 -0.0043916861 -0.0046592818 -0.0050693359 -408.39589 0 29100 -408.39589 -408.39589 -5.9176871e-06 6.6394711e-06 1.8933006e-05 -4.3325538e-05 -408.39589 0 29126 -408.39589 -408.39589 -8.8183992e-07 -2.5652898e-06 1.6724429e-06 -1.7526729e-06 -408.39589 0 Loop time of 25.2926 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.39316155 -408.395893334 -408.395893334 Force two-norm initial, final = 0.978808 9.79036e-09 Force max component initial, final = 0.887435 2.18544e-09 Final line search alpha, max atom move = 1 2.18544e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.04 | 23.04 | 23.04 | 0.0 | 91.10 Neigh | 1.0258 | 1.0258 | 1.0258 | 0.0 | 4.06 Comm | 0.35494 | 0.35494 | 0.35494 | 0.0 | 1.40 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.00 Other | | 0.87 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 29126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29126 -408.5197 -408.5197 -248.83918 426.20168 85.597231 -1258.3165 -408.5197 0 29200 -408.52364 -408.52364 28.679924 -24.692641 58.406789 52.325626 -408.52364 0 29300 -408.5238 -408.5238 2.105531 3.9548607 2.9397257 -0.57799346 -408.5238 0 29400 -408.5238 -408.5238 -2.8325844 -1.6782197 -1.5382701 -5.2812634 -408.5238 0 29500 -408.5238 -408.5238 3.108692 3.8121712 0.82367937 4.6902253 -408.5238 0 29600 -408.5238 -408.5238 -0.017444457 0.040443824 -0.069274484 -0.023502711 -408.5238 0 29700 -408.5238 -408.5238 -0.024917999 -0.070070656 0.0021127045 -0.0067960448 -408.5238 0 29800 -408.5238 -408.5238 -0.00069379485 0.0017187977 -0.0040514464 0.00025126422 -408.5238 0 29900 -408.5238 -408.5238 7.7902316e-08 -6.5720321e-08 -8.1627417e-08 3.8105468e-07 -408.5238 0 30000 -408.5238 -408.5238 1.3349396e-08 1.2847194e-08 1.7440248e-08 9.7607454e-09 -408.5238 0 30010 -408.5238 -408.5238 -5.5971854e-09 -8.3611476e-09 -7.2564675e-09 -1.1739411e-09 -408.5238 0 Loop time of 41.0124 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 = -408.51969792 -408.5237994 -408.5237994 Force two-norm initial, final = 1.18148 1.65797e-11 Force max component initial, final = 1.07213 7.12102e-12 Final line search alpha, max atom move = 1 7.12102e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.075 | 38.075 | 38.075 | 0.0 | 92.84 Neigh | 1.0683 | 1.0683 | 1.0683 | 0.0 | 2.60 Comm | 0.49289 | 0.49289 | 0.49289 | 0.0 | 1.20 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.022364 | 0.022364 | 0.022364 | 0.0 | 0.05 Other | | 1.353 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 30010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30010 -408.66784 -408.66784 -286.6223 473.80069 114.24022 -1447.9078 -408.66784 0 30100 -408.67322 -408.67322 16.035722 61.85964 -38.595736 24.843262 -408.67322 0 30200 -408.67339 -408.67339 8.685647 8.2752479 5.4062228 12.37547 -408.67339 0 30300 -408.67339 -408.67339 1.845961 3.4583947 -0.016971425 2.0964596 -408.67339 0 30400 -408.67339 -408.67339 0.25428505 0.019960234 0.50756899 0.23532592 -408.67339 0 30500 -408.67339 -408.67339 -0.13515735 -0.35592189 0.079388568 -0.12893874 -408.67339 0 30600 -408.67339 -408.67339 -0.003743485 -0.0012520639 -0.0065131981 -0.0034651931 -408.67339 0 30700 -408.67339 -408.67339 -0.00017602627 -0.00047792996 -0.0012775345 0.0012273856 -408.67339 0 30800 -408.67339 -408.67339 -4.4998071e-08 -4.5148478e-08 -9.9098635e-08 9.2529009e-09 -408.67339 0 30838 -408.67339 -408.67339 3.6768602e-08 5.470724e-08 1.2466824e-07 -6.9069673e-08 -408.67339 0 Loop time of 38.7896 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.667844022 -408.673390974 -408.673390974 Force two-norm initial, final = 1.35641 1.54664e-10 Force max component initial, final = 1.23336 1.06171e-10 Final line search alpha, max atom move = 1 1.06171e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.369 | 35.369 | 35.369 | 0.0 | 91.18 Neigh | 1.2711 | 1.2711 | 1.2711 | 0.0 | 3.28 Comm | 0.7632 | 0.7632 | 0.7632 | 0.0 | 1.97 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.042665 | 0.042665 | 0.042665 | 0.0 | 0.11 Other | | 1.343 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 30838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30838 -408.83417 -408.83417 -318.65598 493.08928 149.59661 -1598.6538 -408.83417 0 30900 -408.8408 -408.8408 -28.188323 -36.043392 0.10795063 -48.629529 -408.8408 0 31000 -408.84109 -408.84109 -1.7288781 -2.0932723 -1.1496505 -1.9437114 -408.84109 0 31100 -408.8411 -408.8411 -0.20001702 0.68696932 -0.70424183 -0.58277853 -408.8411 0 31200 -408.8411 -408.8411 -1.8264005 -1.3115115 -2.705236 -1.462454 -408.8411 0 31262 -408.8411 -408.8411 0.014859946 -0.0026083191 0.019169498 0.02801866 -408.8411 0 Loop time of 20.5178 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 = -408.834174847 -408.841097085 -408.841097085 Force two-norm initial, final = 1.49211 4.70501e-05 Force max component initial, final = 1.36137 2.3864e-05 Final line search alpha, max atom move = 1 2.3864e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.32 | 18.32 | 18.32 | 0.0 | 89.29 Neigh | 1.138 | 1.138 | 1.138 | 0.0 | 5.55 Comm | 0.3302 | 0.3302 | 0.3302 | 0.0 | 1.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0173 | 0.0173 | 0.0173 | 0.0 | 0.08 Other | | 0.712 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31262 -409.01403 -409.01403 -338.91332 483.35053 193.29951 -1693.39 -409.01403 0 31300 -409.02136 -409.02136 14.102233 120.0522 -118.28024 40.534741 -409.02136 0 31400 -409.02202 -409.02202 5.0354481 13.451858 -2.1082193 3.7627052 -409.02202 0 31500 -409.02203 -409.02203 -4.6742257 -4.8567681 -3.0389953 -6.1269137 -409.02203 0 31600 -409.02203 -409.02203 -0.13740997 -0.10600042 -0.22066332 -0.085566168 -409.02203 0 31700 -409.02203 -409.02203 -0.30582845 -0.42168617 -0.062159937 -0.43363923 -409.02203 0 31800 -409.02203 -409.02203 -0.00027615523 -0.0026708323 0.00037793226 0.0014644344 -409.02203 0 31900 -409.02203 -409.02203 -0.0015050391 -5.0913064e-05 -0.0027873709 -0.0016768334 -409.02203 0 32000 -409.02203 -409.02203 -8.0847185e-08 -0.00013976156 -0.00025792144 0.00039744046 -409.02203 0 32100 -409.02203 -409.02203 1.7267263e-07 1.5329524e-07 2.9463058e-07 7.0092064e-08 -409.02203 0 32200 -409.02203 -409.02203 -4.7479033e-09 -7.0070669e-09 -7.772864e-10 -6.4593565e-09 -409.02203 0 32300 -409.02203 -409.02203 3.8697197e-10 -5.0222223e-10 1.3697158e-09 2.9342235e-10 -409.02203 0 32400 -409.02203 -409.02203 -1.1898631e-09 -2.5067128e-09 -2.5098905e-09 1.4470139e-09 -409.02203 0 32447 -409.02203 -409.02203 -8.368984e-10 -1.2288409e-09 -1.1505514e-09 -1.3130293e-10 -409.02203 0 Loop time of 54.4278 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.014033127 -409.02203462 -409.02203462 Force two-norm initial, final = 1.57514 2.38327e-12 Force max component initial, final = 1.4416 1.04553e-12 Final line search alpha, max atom move = 1 1.04553e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.53 | 50.53 | 50.53 | 0.0 | 92.84 Neigh | 1.0165 | 1.0165 | 1.0165 | 0.0 | 1.87 Comm | 0.78466 | 0.78466 | 0.78466 | 0.0 | 1.44 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.00 Modify | 0.002851 | 0.002851 | 0.002851 | 0.0 | 0.01 Other | | 2.093 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32447 -409.20125 -409.20125 -347.93637 436.10075 245.76388 -1725.6737 -409.20125 0 32500 -409.2093 -409.2093 -27.617887 37.127916 -116.9842 -2.9973748 -409.2093 0 32600 -409.20979 -409.20979 -12.100849 -34.399681 -10.685101 8.7822371 -409.20979 0 32700 -409.20982 -409.20982 0.84533519 -7.136408 6.9387352 2.7336784 -409.20982 0 32800 -409.20982 -409.20982 0.75752971 -0.68924136 3.2724279 -0.31059735 -409.20982 0 32900 -409.20982 -409.20982 0.079333465 0.071985862 -7.1142519e-05 0.16608568 -409.20982 0 33000 -409.20982 -409.20982 -0.0048883373 -0.014201417 -0.0041133261 0.0036497308 -409.20982 0 33100 -409.20982 -409.20982 -0.00020417374 0.00041032274 -0.001124264 0.00010142002 -409.20982 0 33200 -409.20982 -409.20982 -2.5691231e-06 -1.3976886e-05 8.7692474e-06 -2.4997308e-06 -409.20982 0 33242 -409.20982 -409.20982 -2.5327737e-09 3.4585633e-09 3.5018216e-09 -1.4558706e-08 -409.20982 0 Loop time of 37.5764 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 = -409.20124573 -409.209818938 -409.209818938 Force two-norm initial, final = 1.59916 2.38108e-11 Force max component initial, final = 1.4686 1.23928e-11 Final line search alpha, max atom move = 1 1.23928e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.248 | 34.248 | 34.248 | 0.0 | 91.14 Neigh | 1.5394 | 1.5394 | 1.5394 | 0.0 | 4.10 Comm | 0.54684 | 0.54684 | 0.54684 | 0.0 | 1.46 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 0.01 Other | | 1.24 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33242 -409.38799 -409.38799 -343.23715 348.61275 307.39294 -1685.7171 -409.38799 0 33300 -409.3962 -409.3962 139.08002 63.204332 134.52848 219.50726 -409.3962 0 33400 -409.39643 -409.39643 -2.0426955 -3.3613834 -0.61655465 -2.1501483 -409.39643 0 33500 -409.39644 -409.39644 1.5077903 0.014298365 2.5682787 1.9407939 -409.39644 0 33600 -409.39644 -409.39644 -0.083067393 -0.13967582 0.23440788 -0.34393424 -409.39644 0 33700 -409.39644 -409.39644 -0.12218666 -0.73431092 0.042116487 0.32563444 -409.39644 0 33800 -409.39644 -409.39644 0.018131376 -0.0098608279 0.10626761 -0.042012653 -409.39644 0 33900 -409.39644 -409.39644 0.0014588929 0.00010127461 -0.000969488 0.0052448921 -409.39644 0 34000 -409.39644 -409.39644 -0.0010032107 -0.0026614351 -0.0027802893 0.0024320923 -409.39644 0 34100 -409.39644 -409.39644 3.3917964e-07 6.6800378e-07 5.3177805e-07 -1.8224291e-07 -409.39644 0 34159 -409.39644 -409.39644 -6.6395589e-09 2.4940761e-09 -4.9780113e-09 -1.7434742e-08 -409.39644 0 Loop time of 42.231 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.387991957 -409.39643642 -409.39643642 Force two-norm initial, final = 1.55785 2.33372e-11 Force max component initial, final = 1.43413 1.48364e-11 Final line search alpha, max atom move = 1 1.48364e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.016 | 39.016 | 39.016 | 0.0 | 92.39 Neigh | 0.8647 | 0.8647 | 0.8647 | 0.0 | 2.05 Comm | 0.71473 | 0.71473 | 0.71473 | 0.0 | 1.69 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 0.00 Other | | 1.633 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 34159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34159 -409.56509 -409.56509 -321.85889 227.50331 379.06002 -1572.14 -409.56509 0 34200 -409.57218 -409.57218 -1.3116841 -17.782202 16.741538 -2.8943884 -409.57218 0 34300 -409.57262 -409.57262 14.491331 19.757163 47.891491 -24.174661 -409.57262 0 34400 -409.57263 -409.57263 2.9760533 2.8141133 3.2748276 2.8392189 -409.57263 0 34500 -409.57263 -409.57263 0.18814077 0.37628788 0.36125879 -0.17312435 -409.57263 0 34600 -409.57263 -409.57263 -0.0012456304 -0.0021821807 -0.0026697105 0.0011150001 -409.57263 0 34700 -409.57263 -409.57263 -5.3802627e-06 -4.8132853e-06 -3.017213e-06 -8.3102897e-06 -409.57263 0 34800 -409.57263 -409.57263 -1.0610791e-08 8.4553347e-09 -1.1510821e-07 7.4820506e-08 -409.57263 0 34853 -409.57263 -409.57263 -9.1048753e-09 -3.1782662e-09 3.0877085e-08 -5.5013445e-08 -409.57263 0 Loop time of 32.4487 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 = -409.56509387 -409.572633001 -409.572633001 Force two-norm initial, final = 1.45543 5.81602e-11 Force max component initial, final = 1.33709 4.68008e-11 Final line search alpha, max atom move = 1 4.68008e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.801 | 29.801 | 29.801 | 0.0 | 91.84 Neigh | 1.0404 | 1.0404 | 1.0404 | 0.0 | 3.21 Comm | 0.57979 | 0.57979 | 0.57979 | 0.0 | 1.79 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.07 Other | | 1.005 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 34853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34853 -409.7227 -409.7227 -284.05468 67.39262 451.91153 -1371.4682 -409.7227 0 34900 -409.72832 -409.72832 -97.346612 -128.73085 -218.71412 55.405133 -409.72832 0 35000 -409.72862 -409.72862 -0.40676489 -0.21085565 -0.69397768 -0.31546135 -409.72862 0 35100 -409.72863 -409.72863 0.12880503 0.99580292 -2.0825392 1.4731514 -409.72863 0 35200 -409.72863 -409.72863 0.011175318 0.054124808 -0.0035703865 -0.017028469 -409.72863 0 35300 -409.72863 -409.72863 -0.0045654016 -0.0025205424 0.000495372 -0.011671034 -409.72863 0 35304 -409.72863 -409.72863 0.00021764766 -0.00017555909 -6.6038688e-05 0.00089454076 -409.72863 0 Loop time of 21.4221 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 = -409.722698735 -409.728628532 -409.728628532 Force two-norm initial, final = 1.28784 1.63324e-06 Force max component initial, final = 1.1661 7.6078e-07 Final line search alpha, max atom move = 1 7.6078e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.405 | 19.405 | 19.405 | 0.0 | 90.58 Neigh | 0.96712 | 0.96712 | 0.96712 | 0.0 | 4.51 Comm | 0.29766 | 0.29766 | 0.29766 | 0.0 | 1.39 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.01 Other | | 0.7512 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35304 -409.85144 -409.85144 -236.86087 -126.27658 527.23751 -1111.5435 -409.85144 0 35400 -409.85534 -409.85534 -51.590748 -69.169214 -113.60194 27.998913 -409.85534 0 35500 -409.85543 -409.85543 4.8969938 1.5905353 5.7189576 7.3814885 -409.85543 0 35600 -409.85543 -409.85543 -0.21226234 -0.28672942 0.65785364 -1.0079113 -409.85543 0 35700 -409.85543 -409.85543 0.13623775 0.14695515 -0.079326341 0.34108445 -409.85543 0 35800 -409.85543 -409.85543 4.138546e-06 -0.0003420971 9.8032437e-05 0.00025648031 -409.85543 0 35867 -409.85543 -409.85543 8.7942715e-05 0.0002218703 0.00016250142 -0.00012054358 -409.85543 0 Loop time of 27.0676 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 = -409.851440988 -409.855429297 -409.855429297 Force two-norm initial, final = 1.09695 2.72217e-07 Force max component initial, final = 0.944876 1.88572e-07 Final line search alpha, max atom move = 1 1.88572e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.022 | 24.022 | 24.022 | 0.0 | 88.75 Neigh | 1.3858 | 1.3858 | 1.3858 | 0.0 | 5.12 Comm | 0.48929 | 0.48929 | 0.48929 | 0.0 | 1.81 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.08 Other | | 1.148 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35867 -409.94434 -409.94434 -167.20942 -312.30227 595.77987 -785.10587 -409.94434 0 35900 -409.94624 -409.94624 -52.782541 -86.268943 -72.342933 0.26425218 -409.94624 0 36000 -409.94647 -409.94647 16.985136 26.016103 -0.043468659 24.982775 -409.94647 0 36100 -409.94647 -409.94647 3.0352609 2.2263757 3.8218195 3.0575876 -409.94647 0 36200 -409.94647 -409.94647 0.85592578 2.3666154 0.66126653 -0.46010464 -409.94647 0 36300 -409.94647 -409.94647 0.018423332 0.074030801 -0.10544605 0.08668525 -409.94647 0 36400 -409.94647 -409.94647 3.3224836e-05 2.4943933e-05 -7.5299366e-05 0.00015002994 -409.94647 0 36500 -409.94647 -409.94647 -8.2982857e-06 2.4321806e-05 -5.9352083e-05 1.0135419e-05 -409.94647 0 36593 -409.94647 -409.94647 5.3406158e-07 9.8863104e-07 1.8566622e-07 4.2788747e-07 -409.94647 0 Loop time of 34.0926 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 = -409.944342513 -409.94647394 -409.94647394 Force two-norm initial, final = 0.907317 9.8514e-10 Force max component initial, final = 0.667261 8.4025e-10 Final line search alpha, max atom move = 1 8.4025e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.107 | 31.107 | 31.107 | 0.0 | 91.24 Neigh | 1.266 | 1.266 | 1.266 | 0.0 | 3.71 Comm | 0.42228 | 0.42228 | 0.42228 | 0.0 | 1.24 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 1.295 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36593 -409.9982 -409.9982 -96.497725 -484.56415 648.29321 -453.22223 -409.9982 0 36600 -409.99879 -409.99879 22.7678 47.220632 7.7764074 13.306361 -409.99879 0 36700 -409.99904 -409.99904 0.76673807 -3.9225498 2.8692503 3.3535137 -409.99904 0 36800 -409.99904 -409.99904 -1.664061 1.1797753 -1.4608016 -4.7111567 -409.99904 0 36900 -409.99904 -409.99904 -0.076307407 0.26909767 -0.049023114 -0.44899677 -409.99904 0 37000 -409.99904 -409.99904 0.087892548 0.083685523 0.086765194 0.093226926 -409.99904 0 37100 -409.99904 -409.99904 0.0014598679 0.010552544 0.0034412975 -0.0096142374 -409.99904 0 37173 -409.99904 -409.99904 -0.00021022789 -0.0018335182 -0.00095515752 0.0021579921 -409.99904 0 Loop time of 26.7794 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 = -409.998196845 -409.999044948 -409.999044948 Force two-norm initial, final = 0.799397 2.55066e-06 Force max component initial, final = 0.550914 1.83402e-06 Final line search alpha, max atom move = 1 1.83402e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.715 | 24.715 | 24.715 | 0.0 | 92.29 Neigh | 0.54983 | 0.54983 | 0.54983 | 0.0 | 2.05 Comm | 0.44029 | 0.44029 | 0.44029 | 0.0 | 1.64 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.00 Other | | 1.073 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 37173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37173 -410.01471 -410.01471 -29.074186 -626.6817 675.98537 -136.52623 -410.01471 0 37200 -410.01499 -410.01499 -35.682578 -45.752808 -27.710348 -33.584577 -410.01499 0 37300 -410.015 -410.015 0.83445579 4.1550833 0.080417859 -1.7321337 -410.015 0 37400 -410.015 -410.015 0.26578525 1.1102718 0.97375649 -1.2866726 -410.015 0 37500 -410.015 -410.015 0.050786722 -0.035951509 0.084800693 0.10351098 -410.015 0 37552 -410.015 -410.015 0.00050236254 0.0004424775 5.0125879e-05 0.0010144843 -410.015 0 Loop time of 17.2629 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 = -410.014713703 -410.014997254 -410.014997254 Force two-norm initial, final = 0.793165 1.46897e-05 Force max component initial, final = 0.574406 2.7661e-06 Final line search alpha, max atom move = 1 2.7661e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.073 | 16.073 | 16.073 | 0.0 | 93.11 Neigh | 0.19022 | 0.19022 | 0.19022 | 0.0 | 1.10 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 1.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.00 Other | | 0.7376 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37552 -410.00969 -410.00969 8.4481859 -1.2701244 -16.382662 42.997344 -410.00969 0 37600 -410.0097 -410.0097 2.0926806 1.8174934 2.8772903 1.5832581 -410.0097 0 37700 -410.0097 -410.0097 -0.55443966 -1.1698486 -0.54106097 0.047590568 -410.0097 0 37800 -410.0097 -410.0097 -0.05286096 0.27472108 -0.052012215 -0.38129175 -410.0097 0 37900 -410.0097 -410.0097 0.070761022 -0.026176382 0.076484748 0.1619747 -410.0097 0 38000 -410.0097 -410.0097 4.0831233e-06 3.5926938e-05 -2.0533695e-05 -3.1438738e-06 -410.0097 0 38100 -410.0097 -410.0097 4.6736063e-06 -7.7294971e-07 1.7802262e-07 1.4615746e-05 -410.0097 0 38178 -410.0097 -410.0097 -1.3525915e-07 -2.1917122e-07 -1.0602098e-07 -8.0585245e-08 -410.0097 0 Loop time of 28.1655 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009688684 -410.009695416 -410.009695416 Force two-norm initial, final = 0.0412875 2.19261e-10 Force max component initial, final = 0.0365354 1.86234e-10 Final line search alpha, max atom move = 1 1.86234e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.579 | 26.579 | 26.579 | 0.0 | 94.37 Neigh | 0.060798 | 0.060798 | 0.060798 | 0.0 | 0.22 Comm | 0.39815 | 0.39815 | 0.39815 | 0.0 | 1.41 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.01 Other | | 1.126 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38178 -409.99343 -409.99343 32.002586 -717.17457 669.29046 143.89187 -409.99343 0 38200 -409.99372 -409.99372 -5.1610154 -7.9115728 -6.1986264 -1.3728471 -409.99372 0 38300 -409.99373 -409.99373 -3.68206 -4.3205949 -0.24246168 -6.4831233 -409.99373 0 38400 -409.99373 -409.99373 0.30337082 0.33238542 0.0051082141 0.57261882 -409.99373 0 38500 -409.99373 -409.99373 -0.002335848 -0.00059138038 0.010318247 -0.016734411 -409.99373 0 38560 -409.99373 -409.99373 -0.0021396986 -0.0083702289 0.0040233735 -0.0020722405 -409.99373 0 Loop time of 17.3776 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 = -409.993428359 -409.993729997 -409.993729997 Force two-norm initial, final = 0.84366 8.16514e-06 Force max component initial, final = 0.609397 7.11531e-06 Final line search alpha, max atom move = 1 7.11531e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.204 | 16.204 | 16.204 | 0.0 | 93.25 Neigh | 0.20635 | 0.20635 | 0.20635 | 0.0 | 1.19 Comm | 0.22404 | 0.22404 | 0.22404 | 0.0 | 1.29 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.7419 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38560 -409.95498 -409.95498 72.883606 -755.35857 638.29782 335.71157 -409.95498 0 38600 -409.95554 -409.95554 14.311292 19.053811 -5.7557406 29.635805 -409.95554 0 38700 -409.95556 -409.95556 1.488769 2.4825476 0.99655468 0.98720466 -409.95556 0 38800 -409.95556 -409.95556 0.14508714 0.21471843 0.44222751 -0.2216845 -409.95556 0 38900 -409.95556 -409.95556 0.015092348 0.024317188 0.018616807 0.0023430487 -409.95556 0 39000 -409.95556 -409.95556 -2.5581443e-07 -2.4918362e-07 -2.1429697e-07 -3.039627e-07 -409.95556 0 39052 -409.95556 -409.95556 1.2076845e-08 1.8949321e-08 1.937939e-10 1.7087422e-08 -409.95556 0 Loop time of 22.6833 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 = -409.954981558 -409.955564099 -409.955564099 Force two-norm initial, final = 0.89276 3.46096e-11 Force max component initial, final = 0.641857 1.61093e-11 Final line search alpha, max atom move = 1 1.61093e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 92.87 Neigh | 0.38857 | 0.38857 | 0.38857 | 0.0 | 1.71 Comm | 0.3409 | 0.3409 | 0.3409 | 0.0 | 1.50 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.09 Other | | 0.865 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 39052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39052 -409.90372 -409.90372 95.006899 -737.45423 578.43775 444.03719 -409.90372 0 39100 -409.90452 -409.90452 -25.219661 1.445685 -57.898075 -19.206592 -409.90452 0 39200 -409.90454 -409.90454 -0.30130278 3.1438308 1.370471 -5.4182102 -409.90454 0 39300 -409.90454 -409.90454 -2.9148418 -6.3774674 -2.3312 -0.035857942 -409.90454 0 39400 -409.90454 -409.90454 0.14737545 1.201054 0.25212561 -1.0110532 -409.90454 0 39495 -409.90454 -409.90454 -0.0011861256 0.021145267 -0.0072151127 -0.017488531 -409.90454 0 Loop time of 20.4189 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 = -409.903722529 -409.904540019 -409.904540019 Force two-norm initial, final = 0.890722 3.33639e-05 Force max component initial, final = 0.626675 1.7977e-05 Final line search alpha, max atom move = 1 1.7977e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.947 | 18.947 | 18.947 | 0.0 | 92.79 Neigh | 0.44846 | 0.44846 | 0.44846 | 0.0 | 2.20 Comm | 0.36797 | 0.36797 | 0.36797 | 0.0 | 1.80 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.01 Other | | 0.6541 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 39495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39495 -409.84871 -409.84871 109.76656 -664.48556 504.09626 489.68899 -409.84871 0 39500 -409.84933 -409.84933 -22.815138 -73.259845 38.823086 -34.008653 -409.84933 0 39600 -409.84959 -409.84959 -0.50956285 0.49562615 -1.3240747 -0.70023998 -409.84959 0 39700 -409.84959 -409.84959 -0.061443695 -0.40520775 -0.29229249 0.51316915 -409.84959 0 39800 -409.84959 -409.84959 -0.018821511 -0.021694101 0.0028832641 -0.037653696 -409.84959 0 39900 -409.84959 -409.84959 0.00029386794 0.0074208472 -0.0068973181 0.00035807475 -409.84959 0 40000 -409.84959 -409.84959 1.1096806e-09 -2.6523108e-07 5.8608672e-07 -3.1752659e-07 -409.84959 0 40100 -409.84959 -409.84959 1.1730081e-08 7.6189067e-09 1.9739569e-08 7.8317666e-09 -409.84959 0 40126 -409.84959 -409.84959 -2.3895523e-09 -2.7791794e-09 -1.6884222e-09 -2.7010554e-09 -409.84959 0 Loop time of 28.8825 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 = -409.848714836 -409.849590479 -409.849590479 Force two-norm initial, final = 0.833644 5.25974e-12 Force max component initial, final = 0.564707 2.36284e-12 Final line search alpha, max atom move = 1 2.36284e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.011 | 27.011 | 27.011 | 0.0 | 93.52 Neigh | 0.46676 | 0.46676 | 0.46676 | 0.0 | 1.62 Comm | 0.47246 | 0.47246 | 0.47246 | 0.0 | 1.64 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.93 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 40126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40126 -409.79763 -409.79763 101.10021 -561.69191 408.16082 456.83173 -409.79763 0 40200 -409.79836 -409.79836 5.8438812 9.0701345 11.880012 -3.4185033 -409.79836 0 40300 -409.79836 -409.79836 0.33824542 -0.24725846 1.1379645 0.12403021 -409.79836 0 40400 -409.79836 -409.79836 0.30711322 0.64985113 -0.13115094 0.40263947 -409.79836 0 40500 -409.79836 -409.79836 -0.0049354462 -0.0057036794 -0.0047640288 -0.0043386303 -409.79836 0 40600 -409.79836 -409.79836 -1.7457751e-05 -7.4619711e-05 7.1545351e-05 -4.9298892e-05 -409.79836 0 40700 -409.79836 -409.79836 -1.1860585e-07 7.8955697e-07 -1.3516227e-06 2.0624814e-07 -409.79836 0 40800 -409.79836 -409.79836 -7.0711709e-09 -2.4553323e-09 -1.5232825e-08 -3.5253559e-09 -409.79836 0 40900 -409.79836 -409.79836 -1.2564634e-08 -1.4333488e-08 -1.3231677e-08 -1.0128735e-08 -409.79836 0 40941 -409.79836 -409.79836 -5.3013981e-09 -8.3981938e-09 -6.1193713e-09 -1.3866291e-09 -409.79836 0 Loop time of 37.3848 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 = -409.797632774 -409.798361039 -409.798361039 Force two-norm initial, final = 0.718182 9.53317e-12 Force max component initial, final = 0.477387 7.14019e-12 Final line search alpha, max atom move = 1 7.14019e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.885 | 34.885 | 34.885 | 0.0 | 93.31 Neigh | 0.4455 | 0.4455 | 0.4455 | 0.0 | 1.19 Comm | 0.57401 | 0.57401 | 0.57401 | 0.0 | 1.54 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 0.01 Other | | 1.478 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40941 -409.75636 -409.75636 82.918732 -424.88555 302.72878 370.91297 -409.75636 0 41000 -409.75682 -409.75682 -1.1298674 3.4697851 -5.5085039 -1.3508833 -409.75682 0 41100 -409.75683 -409.75683 -0.95228786 -2.7296207 2.9520406 -3.0792835 -409.75683 0 41200 -409.75683 -409.75683 -0.63755248 -0.89812408 -0.066864993 -0.94766836 -409.75683 0 41300 -409.75683 -409.75683 3.0453899 3.8584331 4.0752648 1.2024719 -409.75683 0 41400 -409.75683 -409.75683 0.015680031 0.065176455 -0.033938128 0.015801765 -409.75683 0 41500 -409.75683 -409.75683 0.028441416 0.045869216 -0.011575171 0.051030203 -409.75683 0 41600 -409.75683 -409.75683 0.0017908841 0.010670323 -0.007926573 0.0026289021 -409.75683 0 41659 -409.75683 -409.75683 0.00016458028 -0.00034034457 -0.00025863807 0.0010927235 -409.75683 0 Loop time of 33.0281 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756362617 -409.756830586 -409.756830586 Force two-norm initial, final = 0.554148 1.25383e-06 Force max component initial, final = 0.361141 9.28726e-07 Final line search alpha, max atom move = 1 9.28726e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.05 | 31.05 | 31.05 | 0.0 | 94.01 Neigh | 0.40498 | 0.40498 | 0.40498 | 0.0 | 1.23 Comm | 0.32874 | 0.32874 | 0.32874 | 0.0 | 1.00 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.06 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 1.222 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 41659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41659 -409.729 -409.729 55.114871 -272.29157 188.90283 248.73335 -409.729 0 41700 -409.7292 -409.7292 9.7362982 -2.0524449 15.229156 16.032183 -409.7292 0 41800 -409.72921 -409.72921 -1.7205023 -2.9429593 -1.4709333 -0.74761424 -409.72921 0 41900 -409.72921 -409.72921 -0.037042063 0.095393272 -0.20770531 0.0011858505 -409.72921 0 42000 -409.72921 -409.72921 -0.059707313 -0.03312404 0.15107465 -0.29707255 -409.72921 0 42100 -409.72921 -409.72921 -0.003098093 -0.0054683244 -0.003822136 -3.8186671e-06 -409.72921 0 42181 -409.72921 -409.72921 0.00057402313 0.00055242526 0.00067749718 0.00049214695 -409.72921 0 Loop time of 24.1098 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 = -409.7289983 -409.729205783 -409.729205783 Force two-norm initial, final = 0.359161 8.58515e-07 Force max component initial, final = 0.231455 5.75866e-07 Final line search alpha, max atom move = 1 5.75866e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.533 | 22.533 | 22.533 | 0.0 | 93.46 Neigh | 0.34148 | 0.34148 | 0.34148 | 0.0 | 1.42 Comm | 0.36824 | 0.36824 | 0.36824 | 0.0 | 1.53 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.01 Other | | 0.8649 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 42181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42181 -409.718 -409.718 22.080425 -106.81416 72.03939 101.01604 -409.718 0 42200 -409.71803 -409.71803 -0.74049952 2.0161721 2.624727 -6.8623976 -409.71803 0 42300 -409.71804 -409.71804 -1.1200236 -1.0395435 -1.0053046 -1.3152226 -409.71804 0 42400 -409.71804 -409.71804 0.8763429 -0.98619296 0.99977613 2.6154455 -409.71804 0 42500 -409.71804 -409.71804 0.29278697 0.1150688 0.44889586 0.31439626 -409.71804 0 42600 -409.71804 -409.71804 0.014042547 -0.0081875606 -0.0099279873 0.060243189 -409.71804 0 42700 -409.71804 -409.71804 -0.020553444 -0.017765025 -0.0074806727 -0.036414633 -409.71804 0 42748 -409.71804 -409.71804 -0.011143525 -0.029522003 -0.021536438 0.017627867 -409.71804 0 Loop time of 25.8256 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 = -409.71799886 -409.718037509 -409.718037509 Force two-norm initial, final = 0.142441 3.46951e-05 Force max component initial, final = 0.0907986 2.50972e-05 Final line search alpha, max atom move = 1 2.50972e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 93.72 Neigh | 0.07294 | 0.07294 | 0.07294 | 0.0 | 0.28 Comm | 0.41813 | 0.41813 | 0.41813 | 0.0 | 1.62 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.01 Other | | 1.13 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 42748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42748 -409.72433 -409.72433 -11.772573 61.021644 -41.846341 -54.493021 -409.72433 0 42800 -409.72434 -409.72434 1.5786753 1.9381116 2.5874213 0.21049304 -409.72434 0 42900 -409.72434 -409.72434 -0.62427649 -0.11726247 0.043052086 -1.7986191 -409.72434 0 43000 -409.72434 -409.72434 1.1154027 1.5997823 1.2665618 0.47986393 -409.72434 0 43100 -409.72434 -409.72434 0.00073605476 -0.0073795775 -0.010686611 0.020274353 -409.72434 0 43200 -409.72434 -409.72434 -0.000403285 0.0003735583 0.00013275307 -0.0017161664 -409.72434 0 43300 -409.72434 -409.72434 -0.00023519078 -0.00065714223 0.0012290848 -0.0012775149 -409.72434 0 43400 -409.72434 -409.72434 3.9214824e-05 8.1619418e-05 0.00010425569 -6.8230634e-05 -409.72434 0 43500 -409.72434 -409.72434 -8.2118208e-07 -2.0098079e-05 2.5223834e-05 -7.5893014e-06 -409.72434 0 43600 -409.72434 -409.72434 6.5587422e-08 1.1774201e-07 -1.3324191e-08 9.2344445e-08 -409.72434 0 43679 -409.72434 -409.72434 5.6915344e-09 5.9210006e-09 7.5824207e-09 3.5711819e-09 -409.72434 0 Loop time of 42.3733 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 = -409.724327623 -409.724344402 -409.724344402 Force two-norm initial, final = 0.0806726 1.09144e-11 Force max component initial, final = 0.051873 6.44569e-12 Final line search alpha, max atom move = 1 6.44569e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.07 | 40.07 | 40.07 | 0.0 | 94.56 Neigh | 0.19497 | 0.19497 | 0.19497 | 0.0 | 0.46 Comm | 0.57021 | 0.57021 | 0.57021 | 0.0 | 1.35 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 0.01 Other | | 1.536 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 43679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43679 -409.74739 -409.74739 -44.508041 227.68048 -156.97644 -204.22816 -409.74739 0 43700 -409.74752 -409.74752 -1.7612348 -1.1844658 1.3997488 -5.4989874 -409.74752 0 43800 -409.74754 -409.74754 0.33488062 2.185161 -0.054394799 -1.1261243 -409.74754 0 43900 -409.74754 -409.74754 0.056431778 0.27697769 -0.10232878 -0.0053535772 -409.74754 0 44000 -409.74754 -409.74754 -0.07940081 -0.22203603 0.16578057 -0.18194697 -409.74754 0 44100 -409.74754 -409.74754 -0.0011229034 0.00039264278 -0.0024951997 -0.0012661534 -409.74754 0 44200 -409.74754 -409.74754 3.7111997e-06 3.9979268e-06 4.7881352e-06 2.3475371e-06 -409.74754 0 44289 -409.74754 -409.74754 1.7275279e-08 1.6243229e-08 2.0411337e-08 1.5171271e-08 -409.74754 0 Loop time of 27.9359 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 = -409.747392124 -409.747538835 -409.747538835 Force two-norm initial, final = 0.298123 2.76308e-11 Force max component initial, final = 0.193544 1.73516e-11 Final line search alpha, max atom move = 1 1.73516e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.349 | 26.349 | 26.349 | 0.0 | 94.32 Neigh | 0.26818 | 0.26818 | 0.26818 | 0.0 | 0.96 Comm | 0.33076 | 0.33076 | 0.33076 | 0.0 | 1.18 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.07 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.9654 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 44289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44289 -409.7851 -409.7851 -72.854 379.95549 -267.14253 -331.37496 -409.7851 0 44300 -409.78541 -409.78541 8.8111785 3.7461364 -0.69535279 23.382752 -409.78541 0 44400 -409.78548 -409.78548 2.8599138 2.4872084 2.8400556 3.2524774 -409.78548 0 44500 -409.78548 -409.78548 -0.0058055648 0.053356138 0.31553752 -0.38631035 -409.78548 0 44600 -409.78548 -409.78548 -0.053718376 -0.09467508 -0.13689101 0.070410959 -409.78548 0 44694 -409.78548 -409.78548 0.031244789 -0.012714517 0.073401043 0.033047842 -409.78548 0 Loop time of 18.9957 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 = -409.785095455 -409.785479639 -409.785479639 Force two-norm initial, final = 0.494139 7.41387e-05 Force max component initial, final = 0.322977 6.23979e-05 Final line search alpha, max atom move = 1 6.23979e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.431 | 17.431 | 17.431 | 0.0 | 91.76 Neigh | 0.51229 | 0.51229 | 0.51229 | 0.0 | 2.70 Comm | 0.28017 | 0.28017 | 0.28017 | 0.0 | 1.47 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.7709 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 44694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44694 -409.83374 -409.83374 -93.414706 518.98149 -372.26637 -426.95923 -409.83374 0 44700 -409.83419 -409.83419 -35.26879 18.444597 -11.774319 -112.47665 -409.83419 0 44800 -409.83439 -409.83439 -6.6849014 -0.91141816 -0.45575307 -18.687533 -409.83439 0 44900 -409.83439 -409.83439 -0.38437938 -0.59580801 -0.98928617 0.43195603 -409.83439 0 45000 -409.83439 -409.83439 -0.0081163395 -0.12903472 -0.15657152 0.26125722 -409.83439 0 45100 -409.83439 -409.83439 0.0030590941 -0.0045337902 0.0083888436 0.005322229 -409.83439 0 45200 -409.83439 -409.83439 -4.7807534e-05 -0.0003203638 -0.00013358467 0.00031052587 -409.83439 0 45300 -409.83439 -409.83439 -1.8817961e-07 -1.5346992e-07 -2.2364381e-07 -1.874251e-07 -409.83439 0 45400 -409.83439 -409.83439 3.5290823e-07 1.5371138e-07 5.098946e-07 3.9511872e-07 -409.83439 0 45461 -409.83439 -409.83439 6.0729781e-09 -5.980907e-09 2.7168572e-08 -2.9687306e-09 -409.83439 0 Loop time of 35.5353 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 = -409.833744449 -409.834393351 -409.834393351 Force two-norm initial, final = 0.664133 2.70096e-11 Force max component initial, final = 0.441129 2.30955e-11 Final line search alpha, max atom move = 1 2.30955e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.947 | 32.947 | 32.947 | 0.0 | 92.72 Neigh | 0.61341 | 0.61341 | 0.61341 | 0.0 | 1.73 Comm | 0.50613 | 0.50613 | 0.50613 | 0.0 | 1.42 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.01 Other | | 1.466 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45461 -409.88793 -409.88793 -103.13037 627.18188 -466.52071 -470.05228 -409.88793 0 45500 -409.88871 -409.88871 -3.7263659 31.743625 -30.101687 -12.821036 -409.88871 0 45600 -409.88876 -409.88876 -3.0978374 -2.8160627 -1.7465184 -4.7309311 -409.88876 0 45700 -409.88876 -409.88876 -0.43944107 -0.057950926 -1.0200011 -0.24037122 -409.88876 0 45800 -409.88876 -409.88876 -0.016209073 -0.024772587 -0.0073990438 -0.016455587 -409.88876 0 45900 -409.88876 -409.88876 2.7147011e-05 0.00069377719 0.001259858 -0.0018721941 -409.88876 0 45915 -409.88876 -409.88876 -0.00021404502 -0.00021172172 -0.00026958935 -0.00016082399 -409.88876 0 Loop time of 21.1442 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887928658 -409.888756156 -409.888756156 Force two-norm initial, final = 0.786735 3.24528e-07 Force max component initial, final = 0.533061 2.29167e-07 Final line search alpha, max atom move = 1 2.29167e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 92.14 Neigh | 0.49196 | 0.49196 | 0.49196 | 0.0 | 2.33 Comm | 0.38258 | 0.38258 | 0.38258 | 0.0 | 1.81 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.01 Other | | 0.7859 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 45915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45915 -409.94056 -409.94056 -92.890387 709.74366 -544.24997 -444.16485 -409.94056 0 46000 -409.94137 -409.94137 -7.5495663 -16.266149 1.634343 -8.0168924 -409.94137 0 46100 -409.94138 -409.94138 0.50669907 -1.0882042 0.12351301 2.4847884 -409.94138 0 46200 -409.94138 -409.94138 -0.16922619 0.99420233 0.2724168 -1.7742977 -409.94138 0 46300 -409.94138 -409.94138 0.0085988313 0.18340306 -0.19130108 0.033694517 -409.94138 0 46400 -409.94138 -409.94138 0.00011104736 0.00062758674 -5.0533961e-05 -0.0002439107 -409.94138 0 46500 -409.94138 -409.94138 -1.5903194e-06 3.338995e-06 3.1219201e-06 -1.1231873e-05 -409.94138 0 46600 -409.94138 -409.94138 1.4966835e-06 1.2616816e-06 3.1133722e-06 1.1499664e-07 -409.94138 0 46700 -409.94138 -409.94138 -3.2150091e-09 -6.1538649e-09 -5.5269001e-09 2.0357378e-09 -409.94138 0 46781 -409.94138 -409.94138 -7.9543174e-09 -1.3461783e-08 -5.7160807e-09 -4.6850884e-09 -409.94138 0 Loop time of 40.0027 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 = -409.940555103 -409.941380597 -409.941380597 Force two-norm initial, final = 0.858501 1.33311e-11 Force max component initial, final = 0.603185 1.14356e-11 Final line search alpha, max atom move = 1 1.14356e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.148 | 37.148 | 37.148 | 0.0 | 92.86 Neigh | 0.744 | 0.744 | 0.744 | 0.0 | 1.86 Comm | 0.78227 | 0.78227 | 0.78227 | 0.0 | 1.96 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.05 Modify | 0.0023959 | 0.0023959 | 0.0023959 | 0.0 | 0.01 Other | | 1.305 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46781 -409.98298 -409.98298 -78.94245 738.51734 -612.86328 -362.48141 -409.98298 0 46800 -409.98356 -409.98356 -0.72790411 0.10521991 -8.2854111 5.9964789 -409.98356 0 46900 -409.98362 -409.98362 -4.1834406 -7.5438279 -8.9571223 3.9506285 -409.98362 0 47000 -409.98362 -409.98362 -0.41308122 -0.74892675 -1.7702944 1.2799775 -409.98362 0 47100 -409.98362 -409.98362 -0.33559646 0.68658998 -1.5423818 -0.15099758 -409.98362 0 47200 -409.98362 -409.98362 -0.031122027 -0.015991081 -0.04578514 -0.031589859 -409.98362 0 47300 -409.98362 -409.98362 0.00063175937 0.00058892813 0.00098880652 0.00031754348 -409.98362 0 47400 -409.98362 -409.98362 -1.9353015e-05 -3.0837738e-05 -1.2285841e-05 -1.4935466e-05 -409.98362 0 47500 -409.98362 -409.98362 3.5259422e-08 3.4891272e-06 -3.5315557e-06 1.4820676e-07 -409.98362 0 47586 -409.98362 -409.98362 6.1981628e-09 -4.5423415e-08 6.7394975e-08 -3.3770714e-09 -409.98362 0 Loop time of 36.9823 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 = -409.982975992 -409.98361707 -409.98361707 Force two-norm initial, final = 0.878049 7.06871e-11 Force max component initial, final = 0.627596 5.72881e-11 Final line search alpha, max atom move = 1 5.72881e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.771 | 34.771 | 34.771 | 0.0 | 94.02 Neigh | 0.4189 | 0.4189 | 0.4189 | 0.0 | 1.13 Comm | 0.33371 | 0.33371 | 0.33371 | 0.0 | 0.90 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0025148 | 0.0025148 | 0.0025148 | 0.0 | 0.01 Other | | 1.456 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 47586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47586 -410.00584 -410.00584 -44.952452 719.08729 -659.09767 -194.84698 -410.00584 0 47600 -410.00617 -410.00617 -33.420154 -41.799672 -39.157807 -19.302982 -410.00617 0 47700 -410.00619 -410.00619 2.5412146 2.4498283 -0.4843591 5.6581747 -410.00619 0 47800 -410.00619 -410.00619 1.159309 3.3880334 1.9824692 -1.8925756 -410.00619 0 47900 -410.00619 -410.00619 1.3842573 1.9944807 0.56533231 1.5929588 -410.00619 0 48000 -410.0062 -410.0062 0.1373271 0.33741915 0.27565605 -0.2010939 -410.0062 0 48100 -410.0062 -410.0062 -0.1125954 -0.1260871 -0.1283919 -0.083307197 -410.0062 0 48196 -410.0062 -410.0062 -0.081647958 -0.011291413 -0.11959938 -0.11405308 -410.0062 0 Loop time of 27.8992 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 = -410.005837139 -410.00619515 -410.00619515 Force two-norm initial, final = 0.847279 0.000184163 Force max component initial, final = 0.611048 0.000101664 Final line search alpha, max atom move = 1 0.000101664 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.263 | 26.263 | 26.263 | 0.0 | 94.14 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 0.70 Comm | 0.35065 | 0.35065 | 0.35065 | 0.0 | 1.26 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.08 Other | | 1.068 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 48196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48196 -410.00004 -410.00004 12.036839 655.19451 -672.56769 53.483703 -410.00004 0 48200 -410.00026 -410.00026 6.0090191 -54.905176 123.96842 -51.036191 -410.00026 0 48300 -410.00028 -410.00028 0.74076625 1.1656223 1.2672173 -0.21054079 -410.00028 0 48400 -410.00028 -410.00028 -0.13141302 -0.2120193 0.34540305 -0.52762281 -410.00028 0 48500 -410.00028 -410.00028 -0.14033571 -0.34242121 0.1404902 -0.21907611 -410.00028 0 48600 -410.00028 -410.00028 -0.014089726 0.0042200364 -0.020844068 -0.025645147 -410.00028 0 48674 -410.00028 -410.00028 -7.365739e-05 -0.0026792566 0.0006071618 0.0018511226 -410.00028 0 Loop time of 21.6488 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 = -410.000042762 -410.000279198 -410.000279198 Force two-norm initial, final = 0.799635 2.8256e-06 Force max component initial, final = 0.571499 2.27583e-06 Final line search alpha, max atom move = 1 2.27583e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.4 | 20.4 | 20.4 | 0.0 | 94.23 Neigh | 0.089123 | 0.089123 | 0.089123 | 0.0 | 0.41 Comm | 0.38388 | 0.38388 | 0.38388 | 0.0 | 1.77 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.01 Other | | 0.7742 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48674 -409.95851 -409.95851 82.050474 539.26766 -659.78622 366.66998 -409.95851 0 48700 -409.95908 -409.95908 -40.617754 -18.820634 -55.122523 -47.910104 -409.95908 0 48800 -409.95912 -409.95912 -1.0095954 -2.4015644 0.48293404 -1.1101559 -409.95912 0 48900 -409.95912 -409.95912 0.33709148 0.26986408 0.13678995 0.6046204 -409.95912 0 49000 -409.95912 -409.95912 0.048474714 -0.021191071 -0.011086782 0.17770199 -409.95912 0 49100 -409.95912 -409.95912 2.6842357e-06 1.0661048e-05 5.2479335e-06 -7.8562746e-06 -409.95912 0 49200 -409.95912 -409.95912 -1.4694638e-08 -1.9621185e-08 -9.6481564e-09 -1.4814573e-08 -409.95912 0 49204 -409.95912 -409.95912 8.7527137e-08 -5.4699939e-08 2.0244538e-07 1.1483598e-07 -409.95912 0 Loop time of 24.3798 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.958507556 -409.959123914 -409.959123914 Force two-norm initial, final = 0.795722 2.09182e-10 Force max component initial, final = 0.560643 1.72096e-10 Final line search alpha, max atom move = 1 1.72096e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 22.866 | 22.866 | 0.0 | 93.79 Neigh | 0.3175 | 0.3175 | 0.3175 | 0.0 | 1.30 Comm | 0.35531 | 0.35531 | 0.35531 | 0.0 | 1.46 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.017538 | 0.017538 | 0.017538 | 0.0 | 0.07 Other | | 0.8227 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49204 -409.87792 -409.87792 149.78902 368.82755 -628.38177 708.92128 -409.87792 0 49300 -409.87964 -409.87964 1.3382655 -3.2734104 7.26093 0.027277059 -409.87964 0 49400 -409.87964 -409.87964 1.5723124 1.6150664 -0.19063376 3.2925047 -409.87964 0 49500 -409.87964 -409.87964 0.040508628 -0.31525576 0.40463083 0.032150812 -409.87964 0 49600 -409.87964 -409.87964 -0.0028507166 -0.17371669 0.18336019 -0.018195649 -409.87964 0 49700 -409.87964 -409.87964 0.035630714 0.022754602 0.025824981 0.05831256 -409.87964 0 49800 -409.87964 -409.87964 7.2389551e-05 -4.2403815e-05 0.00046616633 -0.00020659386 -409.87964 0 49900 -409.87964 -409.87964 1.1899628e-06 5.104535e-06 6.003759e-06 -7.5384056e-06 -409.87964 0 50000 -409.87964 -409.87964 -3.4997356e-08 2.0716008e-08 -1.4170752e-07 1.5999444e-08 -409.87964 0 50085 -409.87964 -409.87964 1.6003796e-09 1.3566119e-09 -2.5706657e-09 6.0151924e-09 -409.87964 0 Loop time of 40.5028 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877918313 -409.879638035 -409.879638035 Force two-norm initial, final = 0.888287 6.24168e-12 Force max component initial, final = 0.60243 5.11089e-12 Final line search alpha, max atom move = 1 5.11089e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.714 | 37.714 | 37.714 | 0.0 | 93.11 Neigh | 0.61341 | 0.61341 | 0.61341 | 0.0 | 1.51 Comm | 0.43973 | 0.43973 | 0.43973 | 0.0 | 1.09 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.059218 | 0.059218 | 0.059218 | 0.0 | 0.15 Other | | 1.676 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 50085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50085 -409.75968 -409.75968 224.60022 181.16538 -570.71763 1063.3529 -409.75968 0 50100 -409.76255 -409.76255 -7.2773654 26.614802 41.156759 -89.603658 -409.76255 0 50200 -409.76319 -409.76319 -9.6826128 -54.106998 20.949741 4.1094193 -409.76319 0 50300 -409.7632 -409.7632 -0.68248394 -3.4111921 -2.053754 3.4174943 -409.7632 0 50400 -409.7632 -409.7632 -0.69847294 0.2361131 -0.43836038 -1.8931715 -409.7632 0 50500 -409.7632 -409.7632 0.016464316 0.0078360148 -0.0042592593 0.045816193 -409.7632 0 50600 -409.7632 -409.7632 0.00050356489 0.0016794137 -0.0041807977 0.0040120786 -409.7632 0 50700 -409.7632 -409.7632 -7.4267964e-07 -2.4040937e-05 5.960428e-06 1.5852471e-05 -409.7632 0 50783 -409.7632 -409.7632 -3.3302065e-07 -2.2149561e-07 -3.3628898e-07 -4.4127735e-07 -409.7632 0 Loop time of 32.5808 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 = -409.759676592 -409.763199019 -409.763199019 Force two-norm initial, final = 1.08113 6.43153e-10 Force max component initial, final = 0.903718 3.74956e-10 Final line search alpha, max atom move = 1 3.74956e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.895 | 29.895 | 29.895 | 0.0 | 91.76 Neigh | 0.8848 | 0.8848 | 0.8848 | 0.0 | 2.72 Comm | 0.53796 | 0.53796 | 0.53796 | 0.0 | 1.65 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.01 Other | | 1.261 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 50783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50783 -409.60979 -409.60979 286.32485 -18.851378 -501.05339 1378.8793 -409.60979 0 50800 -409.61448 -409.61448 -69.396484 -217.67738 216.06472 -206.57678 -409.61448 0 50900 -409.6154 -409.6154 -7.2043543 -3.8941993 -3.3478523 -14.371011 -409.6154 0 51000 -409.61541 -409.61541 0.91247916 3.3400088 2.2872709 -2.8898423 -409.61541 0 51100 -409.61541 -409.61541 1.5145158 1.4188539 2.5210007 0.60369284 -409.61541 0 51200 -409.61541 -409.61541 0.19067393 0.29186735 0.16074341 0.11941104 -409.61541 0 51300 -409.61541 -409.61541 -0.018941706 -0.038820963 -0.028398481 0.010394327 -409.61541 0 51400 -409.61541 -409.61541 0.0074067434 0.010915055 -0.011024635 0.02232981 -409.61541 0 51401 -409.61541 -409.61541 -0.0095487502 -0.0059583851 -0.01338833 -0.0092995352 -409.61541 0 Loop time of 28.8336 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609790035 -409.615413408 -409.615413408 Force two-norm initial, final = 1.30725 1.7555e-05 Force max component initial, final = 1.17207 1.13848e-05 Final line search alpha, max atom move = 1 1.13848e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.767 | 26.767 | 26.767 | 0.0 | 92.83 Neigh | 0.79329 | 0.79329 | 0.79329 | 0.0 | 2.75 Comm | 0.34113 | 0.34113 | 0.34113 | 0.0 | 1.18 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.00 Other | | 0.9309 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 51401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51401 -409.4372 -409.4372 336.25281 -196.87186 -423.0229 1628.6532 -409.4372 0 51500 -409.44467 -409.44467 0.049082165 -1.4802506 3.5849209 -1.9574239 -409.44467 0 51600 -409.44473 -409.44473 -3.1557653 0.73853015 -8.6689261 -1.5369001 -409.44473 0 51700 -409.44473 -409.44473 -0.176969 0.17388208 -0.40630939 -0.2984797 -409.44473 0 51800 -409.44473 -409.44473 -0.0023884559 0.023946594 -0.0043259407 -0.02678602 -409.44473 0 51900 -409.44473 -409.44473 3.529824e-05 -0.00068493199 0.00079602073 -5.1940236e-06 -409.44473 0 52000 -409.44473 -409.44473 8.1896291e-08 -6.3549608e-07 -6.2686163e-07 1.5080466e-06 -409.44473 0 52100 -409.44473 -409.44473 1.3638116e-08 1.8157678e-08 1.1199355e-08 1.1557314e-08 -409.44473 0 52165 -409.44473 -409.44473 -2.4790588e-10 -6.3905677e-09 -6.1280835e-10 6.2596585e-09 -409.44473 0 Loop time of 35.5099 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.437202821 -409.44472649 -409.44472649 Force two-norm initial, final = 1.51136 1.05051e-11 Force max component initial, final = 1.38469 5.43556e-12 Final line search alpha, max atom move = 1 5.43556e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.88 | 32.88 | 32.88 | 0.0 | 92.59 Neigh | 0.89305 | 0.89305 | 0.89305 | 0.0 | 2.51 Comm | 0.57833 | 0.57833 | 0.57833 | 0.0 | 1.63 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 1.156 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 52165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52165 -409.25214 -409.25214 362.15739 -348.14212 -351.03788 1785.6522 -409.25214 0 52200 -409.26048 -409.26048 64.831896 13.067957 155.83849 25.589243 -409.26048 0 52300 -409.26087 -409.26087 -0.50174696 -6.0548399 2.7796058 1.7699932 -409.26087 0 52400 -409.26087 -409.26087 2.7356742 -2.5255224 7.529719 3.202826 -409.26087 0 52500 -409.26087 -409.26087 0.29581494 -0.29499948 1.1914948 -0.0090505325 -409.26087 0 52600 -409.26087 -409.26087 0.24576824 0.20348303 0.30220939 0.2316123 -409.26087 0 52700 -409.26087 -409.26087 0.00036043784 -0.01004065 -0.0031624737 0.014284437 -409.26087 0 52800 -409.26087 -409.26087 7.7371066e-05 -4.0023134e-05 5.0874896e-05 0.00022126144 -409.26087 0 52900 -409.26087 -409.26087 2.5974067e-07 -1.5140669e-06 1.983926e-06 3.0936294e-07 -409.26087 0 53000 -409.26087 -409.26087 -2.9049098e-08 -3.7425196e-08 -4.5365347e-08 -4.3567499e-09 -409.26087 0 53100 -409.26087 -409.26087 -9.7819104e-09 -9.2102203e-09 -4.6682156e-09 -1.5467295e-08 -409.26087 0 53200 -409.26087 -409.26087 3.2250296e-09 5.5218291e-09 1.2379927e-09 2.9152671e-09 -409.26087 0 53226 -409.26087 -409.26087 -7.7816436e-10 -1.7644777e-09 6.0614314e-10 -1.1761585e-09 -409.26087 0 Loop time of 48.6998 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.252138134 -409.260872205 -409.260872205 Force two-norm initial, final = 1.65242 2.37276e-12 Force max component initial, final = 1.51858 1.50133e-12 Final line search alpha, max atom move = 1 1.50133e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.35 | 45.35 | 45.35 | 0.0 | 93.12 Neigh | 0.89177 | 0.89177 | 0.89177 | 0.0 | 1.83 Comm | 0.67632 | 0.67632 | 0.67632 | 0.0 | 1.39 Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 Modify | 0.002377 | 0.002377 | 0.002377 | 0.0 | 0.00 Other | | 1.779 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53226 -409.06424 -409.06424 374.88713 -452.82565 -280.42158 1857.9086 -409.06424 0 53300 -409.07324 -409.07324 7.7870741 -0.010916532 7.3682464 16.003892 -409.07324 0 53400 -409.07335 -409.07335 -2.339212 5.7317295 -15.185576 2.4362106 -409.07335 0 53500 -409.07336 -409.07336 0.24321702 0.56630208 1.0045558 -0.84120684 -409.07336 0 53600 -409.07336 -409.07336 -0.60867552 -1.1842829 -0.31862862 -0.32311501 -409.07336 0 53700 -409.07336 -409.07336 0.10542234 0.032319952 0.20796441 0.075982651 -409.07336 0 53800 -409.07336 -409.07336 2.2554728e-05 -0.00017977089 0.00041430347 -0.0001668684 -409.07336 0 53900 -409.07336 -409.07336 -6.288587e-05 -0.00010890838 0.00010349736 -0.00018324659 -409.07336 0 54000 -409.07336 -409.07336 -1.3937015e-07 -1.5546361e-07 -1.3425082e-07 -1.2839601e-07 -409.07336 0 54020 -409.07336 -409.07336 -9.8867989e-08 -8.3099543e-08 -3.9101854e-08 -1.7440257e-07 -409.07336 0 Loop time of 36.6383 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.064235336 -409.073355913 -409.073355913 Force two-norm initial, final = 1.7219 1.6836e-10 Force max component initial, final = 1.5805 1.48327e-10 Final line search alpha, max atom move = 1 1.48327e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.861 | 33.861 | 33.861 | 0.0 | 92.42 Neigh | 0.88031 | 0.88031 | 0.88031 | 0.0 | 2.40 Comm | 0.49354 | 0.49354 | 0.49354 | 0.0 | 1.35 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.01 Other | | 1.401 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 54020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54020 -408.8819 -408.8819 367.54047 -517.25996 -221.13015 1841.0115 -408.8819 0 54100 -408.89048 -408.89048 -24.77527 -38.685165 -3.3786139 -32.26203 -408.89048 0 54200 -408.89059 -408.89059 -0.72079103 -1.1786818 -1.5595612 0.5758699 -408.89059 0 54300 -408.89059 -408.89059 1.4348763 1.9694547 1.3297918 1.0053825 -408.89059 0 54400 -408.89059 -408.89059 0.01221918 0.048923346 -0.003606557 -0.0086592508 -408.89059 0 54482 -408.89059 -408.89059 0.0032529403 -0.014130381 -0.012824561 0.036713764 -408.89059 0 Loop time of 22.1037 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 = -408.881898508 -408.890591239 -408.890591239 Force two-norm initial, final = 1.71311 3.80624e-05 Force max component initial, final = 1.56662 3.12354e-05 Final line search alpha, max atom move = 1 3.12354e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.88 | 19.88 | 19.88 | 0.0 | 89.94 Neigh | 1.1389 | 1.1389 | 1.1389 | 0.0 | 5.15 Comm | 0.34935 | 0.34935 | 0.34935 | 0.0 | 1.58 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.10 Other | | 0.7139 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 97 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 : 54482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54482 -408.71178 -408.71178 346.19781 -534.83478 -171.91324 1745.3415 -408.71178 0 54500 -408.7184 -408.7184 -310.61125 26.944091 -571.74102 -387.03682 -408.7184 0 54600 -408.71941 -408.71941 4.4843773 -6.0217277 13.330588 6.1442718 -408.71941 0 54700 -408.71942 -408.71942 2.5740709 3.7665881 3.9169601 0.038664539 -408.71942 0 54800 -408.71942 -408.71942 0.0018444296 -0.0044391139 -0.018978795 0.028951198 -408.71942 0 54900 -408.71942 -408.71942 -3.7524155e-05 -0.0020922005 0.0032834852 -0.0013038572 -408.71942 0 55000 -408.71942 -408.71942 -1.4088401e-07 -4.9513367e-07 5.0573257e-07 -4.3325094e-07 -408.71942 0 55100 -408.71942 -408.71942 3.1944828e-08 1.2195692e-07 -1.7331154e-08 -8.7912839e-09 -408.71942 0 55200 -408.71942 -408.71942 2.3011897e-09 3.1661622e-09 -9.1463556e-10 4.6520425e-09 -408.71942 0 55288 -408.71942 -408.71942 6.8584028e-09 1.7700951e-08 -1.0406154e-08 1.3280411e-08 -408.71942 0 Loop time of 37.6781 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 = -408.711784974 -408.719423431 -408.719423431 Force two-norm initial, final = 1.63031 2.65987e-11 Force max component initial, final = 1.4857 1.5076e-11 Final line search alpha, max atom move = 1 1.5076e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.706 | 34.706 | 34.706 | 0.0 | 92.11 Neigh | 1.0111 | 1.0111 | 1.0111 | 0.0 | 2.68 Comm | 0.48367 | 0.48367 | 0.48367 | 0.0 | 1.28 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0026116 | 0.0026116 | 0.0026116 | 0.0 | 0.01 Other | | 1.474 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 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 : 55288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55288 -408.55889 -408.55889 313.97414 -518.88708 -130.26754 1591.077 -408.55889 0 55300 -408.56391 -408.56391 22.902033 -285.11405 421.83633 -68.01618 -408.56391 0 55400 -408.5651 -408.5651 -6.6940052 -9.8222028 -5.9778631 -4.2819498 -408.5651 0 55500 -408.56511 -408.56511 -0.22226568 -1.1329995 1.5839129 -1.1177105 -408.56511 0 55600 -408.56511 -408.56511 0.57232096 0.26803753 1.1250441 0.32388129 -408.56511 0 55700 -408.56511 -408.56511 0.30916598 0.44293529 0.24666987 0.23789277 -408.56511 0 55800 -408.56511 -408.56511 -0.0022794546 -0.017026974 -0.0042513998 0.01444001 -408.56511 0 55900 -408.56511 -408.56511 -0.002271272 0.0093756098 0.016286822 -0.032476247 -408.56511 0 56000 -408.56511 -408.56511 1.0505176e-05 9.1401401e-06 8.5980737e-06 1.3777314e-05 -408.56511 0 56100 -408.56511 -408.56511 -1.5823741e-08 1.5368978e-07 -1.2774111e-07 -7.3419895e-08 -408.56511 0 56190 -408.56511 -408.56511 -8.5531448e-09 -9.9854012e-09 3.1575131e-09 -1.8831546e-08 -408.56511 0 Loop time of 41.7589 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 = -408.558889169 -408.565109564 -408.565109564 Force two-norm initial, final = 1.4913 2.16534e-11 Force max component initial, final = 1.35481 1.60329e-11 Final line search alpha, max atom move = 1 1.60329e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.701 | 38.701 | 38.701 | 0.0 | 92.68 Neigh | 0.73452 | 0.73452 | 0.73452 | 0.0 | 1.76 Comm | 0.75949 | 0.75949 | 0.75949 | 0.0 | 1.82 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.023257 | 0.023257 | 0.023257 | 0.0 | 0.06 Other | | 1.54 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56190 -408.42684 -408.42684 272.61099 -473.2692 -98.045543 1389.1477 -408.42684 0 56200 -408.43055 -408.43055 47.219235 60.604163 28.968204 52.085337 -408.43055 0 56300 -408.4315 -408.4315 -11.585466 9.4465665 -4.2383178 -39.964647 -408.4315 0 56400 -408.43151 -408.43151 -0.62096877 4.5337443 -6.9382057 0.54155511 -408.43151 0 56500 -408.43151 -408.43151 0.99813422 -0.64183007 1.8529829 1.7832498 -408.43151 0 56600 -408.43151 -408.43151 0.44315461 1.417502 0.49940613 -0.58744426 -408.43151 0 56700 -408.43151 -408.43151 -0.0053677538 0.029704412 -0.026407368 -0.019400305 -408.43151 0 56800 -408.43151 -408.43151 -0.00042878432 0.00050599321 -0.0019244993 0.00013215315 -408.43151 0 56900 -408.43151 -408.43151 -3.1785525e-08 -1.0715358e-06 7.3597356e-07 2.4020563e-07 -408.43151 0 56916 -408.43151 -408.43151 2.3005348e-06 -7.4279969e-06 1.2790984e-05 1.5386173e-06 -408.43151 0 Loop time of 33.9788 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 = -408.426844473 -408.431514485 -408.431514485 Force two-norm initial, final = 1.30579 1.33243e-08 Force max component initial, final = 1.18322 1.0897e-08 Final line search alpha, max atom move = 1 1.0897e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.141 | 31.141 | 31.141 | 0.0 | 91.65 Neigh | 0.92865 | 0.92865 | 0.92865 | 0.0 | 2.73 Comm | 0.58373 | 0.58373 | 0.58373 | 0.0 | 1.72 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.039025 | 0.039025 | 0.039025 | 0.0 | 0.11 Other | | 1.286 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 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 : 56916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56916 -408.3182 -408.3182 226.39956 -402.65099 -70.5817 1152.4314 -408.3182 0 57000 -408.32137 -408.32137 1.7030904 -9.9683528 30.987547 -15.909923 -408.32137 0 57100 -408.32138 -408.32138 -1.3893633 2.3821659 -5.1497037 -1.4005522 -408.32138 0 57200 -408.32138 -408.32138 -0.33130126 -0.03241212 -0.44675632 -0.51473535 -408.32138 0 57300 -408.32138 -408.32138 -0.015137281 -0.13607801 0.072849077 0.017817094 -408.32138 0 57400 -408.32138 -408.32138 -0.00036888181 0.0065972494 -0.0062821013 -0.0014217935 -408.32138 0 57500 -408.32138 -408.32138 -5.3225064e-06 -2.1571547e-05 2.410166e-06 3.1938616e-06 -408.32138 0 57600 -408.32138 -408.32138 -2.3611724e-06 -1.7124902e-06 -1.1425288e-06 -4.2284983e-06 -408.32138 0 57688 -408.32138 -408.32138 2.0623128e-07 3.557227e-07 -3.6134905e-07 6.2432018e-07 -408.32138 0 Loop time of 35.5986 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 = -408.318195688 -408.321378964 -408.321378964 Force two-norm initial, final = 1.08503 6.94241e-10 Force max component initial, final = 0.981851 5.31863e-10 Final line search alpha, max atom move = 1 5.31863e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.21 | 33.21 | 33.21 | 0.0 | 93.29 Neigh | 0.54829 | 0.54829 | 0.54829 | 0.0 | 1.54 Comm | 0.51589 | 0.51589 | 0.51589 | 0.0 | 1.45 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.043222 | 0.043222 | 0.043222 | 0.0 | 0.12 Other | | 1.281 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 48 Dangerous builds = 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 : 57688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57688 -408.23469 -408.23469 169.88451 -322.461 -52.35044 884.46497 -408.23469 0 57700 -408.23622 -408.23622 6.2008473 -129.59006 237.14806 -88.95546 -408.23622 0 57800 -408.23657 -408.23657 10.853576 -2.685112 -15.675174 50.921014 -408.23657 0 57900 -408.23657 -408.23657 0.12414002 -0.28861641 -0.13832631 0.79936279 -408.23657 0 58000 -408.23657 -408.23657 -0.504701 -0.27340935 -0.3787046 -0.86198904 -408.23657 0 58100 -408.23657 -408.23657 0.057026656 0.11421579 0.080097462 -0.023233285 -408.23657 0 58200 -408.23657 -408.23657 0.0087644199 0.012420954 0.0017080006 0.012164305 -408.23657 0 58300 -408.23657 -408.23657 -3.521182e-05 0.00012991552 1.820994e-05 -0.00025376092 -408.23657 0 58360 -408.23657 -408.23657 8.6226035e-06 1.2510633e-05 8.8549709e-06 4.5022067e-06 -408.23657 0 Loop time of 31.319 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 = -408.234688319 -408.236573491 -408.236573491 Force two-norm initial, final = 0.836565 1.89829e-08 Force max component initial, final = 0.753716 1.06642e-08 Final line search alpha, max atom move = 1 1.06642e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.898 | 28.898 | 28.898 | 0.0 | 92.27 Neigh | 0.79957 | 0.79957 | 0.79957 | 0.0 | 2.55 Comm | 0.47441 | 0.47441 | 0.47441 | 0.0 | 1.51 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0021093 | 0.0021093 | 0.0021093 | 0.0 | 0.01 Other | | 1.145 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 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 : 58360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58360 -408.17742 -408.17742 116.58756 -224.62717 -33.571069 607.96093 -408.17742 0 58400 -408.17828 -408.17828 0.2387665 -0.67661789 7.758634 -6.3657166 -408.17828 0 58500 -408.17832 -408.17832 -0.18490343 -0.22132704 -0.27561526 -0.057767987 -408.17832 0 58600 -408.17832 -408.17832 0.026143743 -0.0090074588 0.018252697 0.06918599 -408.17832 0 58700 -408.17832 -408.17832 -0.001989561 0.0087324943 0.0086736413 -0.023374819 -408.17832 0 58800 -408.17832 -408.17832 -1.5286219e-06 -0.00022665139 -0.00030477137 0.0005268369 -408.17832 0 58900 -408.17832 -408.17832 -2.5041475e-08 2.7934181e-08 -5.4066555e-08 -4.8992051e-08 -408.17832 0 58970 -408.17832 -408.17832 1.5771182e-08 2.2114119e-08 1.55398e-08 9.659627e-09 -408.17832 0 Loop time of 28.0778 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.1774237 -408.178318745 -408.178318745 Force two-norm initial, final = 0.575842 2.55445e-11 Force max component initial, final = 0.518176 1.88519e-11 Final line search alpha, max atom move = 1 1.88519e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.325 | 26.325 | 26.325 | 0.0 | 93.76 Neigh | 0.32874 | 0.32874 | 0.32874 | 0.0 | 1.17 Comm | 0.23076 | 0.23076 | 0.23076 | 0.0 | 0.82 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.06 Other | | 1.175 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 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 : 58970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58970 -408.14709 -408.14709 63.345432 -117.59597 -17.821882 325.45415 -408.14709 0 59000 -408.14733 -408.14733 -26.845661 6.557627 -70.507278 -16.587331 -408.14733 0 59100 -408.14735 -408.14735 1.6260168 -0.29064202 1.9660422 3.2026501 -408.14735 0 59200 -408.14735 -408.14735 0.11862186 -0.20944325 -0.0014560182 0.56676486 -408.14735 0 59300 -408.14735 -408.14735 -0.0077916064 -0.044498556 0.1477156 -0.12659187 -408.14735 0 59400 -408.14735 -408.14735 0.019603439 0.0050678059 0.040151341 0.01359117 -408.14735 0 59441 -408.14735 -408.14735 -0.020082012 -0.019865708 -0.028113802 -0.012266525 -408.14735 0 Loop time of 21.6091 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 = -408.147085036 -408.147349864 -408.147349864 Force two-norm initial, final = 0.307804 3.12e-05 Force max component initial, final = 0.277424 2.39659e-05 Final line search alpha, max atom move = 1 2.39659e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 93.45 Neigh | 0.21873 | 0.21873 | 0.21873 | 0.0 | 1.01 Comm | 0.24781 | 0.24781 | 0.24781 | 0.0 | 1.15 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.08 Other | | 0.9301 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 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 : 59441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59441 -408.14399 -408.14399 6.0649645 -12.774098 -3.0778217 34.046813 -408.14399 0 59500 -408.14401 -408.14401 -0.5485775 -0.87917959 -0.52476123 -0.24179169 -408.14401 0 59600 -408.14401 -408.14401 -0.81066899 -0.84596397 0.28084846 -1.8668915 -408.14401 0 59700 -408.14401 -408.14401 -0.12510653 0.016901331 -0.23223216 -0.15998877 -408.14401 0 59800 -408.14401 -408.14401 -0.0068827593 -0.0073913633 -0.007929643 -0.0053272716 -408.14401 0 59900 -408.14401 -408.14401 -3.2983311e-05 -2.3512131e-05 -4.7143756e-05 -2.8294045e-05 -408.14401 0 60000 -408.14401 -408.14401 3.0787402e-08 -1.1280729e-07 -2.9646048e-08 2.3481555e-07 -408.14401 0 60100 -408.14401 -408.14401 -2.2251697e-09 -3.6270505e-09 -7.3867055e-10 -2.309788e-09 -408.14401 0 60123 -408.14401 -408.14401 -7.0835362e-10 -1.9181208e-09 4.0449097e-10 -6.1143097e-10 -408.14401 0 Loop time of 30.9756 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 = -408.143993392 -408.144012215 -408.144012215 Force two-norm initial, final = 0.0386376 2.80712e-12 Force max component initial, final = 0.0290241 1.63517e-12 Final line search alpha, max atom move = 1 1.63517e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.174 | 29.174 | 29.174 | 0.0 | 94.18 Neigh | 0.097368 | 0.097368 | 0.097368 | 0.0 | 0.31 Comm | 0.33272 | 0.33272 | 0.33272 | 0.0 | 1.07 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.01 Other | | 1.369 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 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 : 60123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60123 -408.16818 -408.16818 -48.421459 94.995584 10.922908 -251.18287 -408.16818 0 60200 -408.16834 -408.16834 -2.0897384 1.0548968 5.804405 -13.128517 -408.16834 0 60300 -408.16835 -408.16835 0.20952701 -1.9346934 1.7221459 0.84112858 -408.16835 0 60400 -408.16835 -408.16835 -0.22415578 1.4071013 -0.78849415 -1.2910745 -408.16835 0 60500 -408.16835 -408.16835 -1.2818625 -1.2916525 -1.6221685 -0.93176657 -408.16835 0 60600 -408.16835 -408.16835 -0.0059623057 0.02640973 0.015470473 -0.05976712 -408.16835 0 60700 -408.16835 -408.16835 -0.00035630472 0.0013497716 0.0013433447 -0.0037620305 -408.16835 0 60791 -408.16835 -408.16835 4.2492397e-06 -9.6739884e-07 1.0164696e-05 3.5504221e-06 -408.16835 0 Loop time of 30.5901 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 = -408.168181561 -408.168349286 -408.168349286 Force two-norm initial, final = 0.239051 2.75825e-08 Force max component initial, final = 0.214129 8.6649e-09 Final line search alpha, max atom move = 1 8.6649e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.676 | 28.676 | 28.676 | 0.0 | 93.74 Neigh | 0.40545 | 0.40545 | 0.40545 | 0.0 | 1.33 Comm | 0.38711 | 0.38711 | 0.38711 | 0.0 | 1.27 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.01 Other | | 1.12 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 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 : 60791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60791 -408.21939 -408.21939 -101.15284 197.3849 25.99272 -526.83614 -408.21939 0 60800 -408.21989 -408.21989 -118.85064 -5.4785538 -215.78212 -135.29126 -408.21989 0 60900 -408.22008 -408.22008 4.3502906 -2.402638 1.4035091 14.050001 -408.22008 0 61000 -408.22009 -408.22009 0.17917257 -3.3736137 1.4893162 2.4218152 -408.22009 0 61100 -408.22009 -408.22009 0.25789082 0.08614553 0.37608853 0.31143839 -408.22009 0 61200 -408.22009 -408.22009 -0.010369099 0.058210706 -0.058686256 -0.030631746 -408.22009 0 61300 -408.22009 -408.22009 0.00019635979 -0.002280962 0.002807874 6.2167379e-05 -408.22009 0 61400 -408.22009 -408.22009 -0.00019129363 0.00028348233 5.1188011e-05 -0.00090855124 -408.22009 0 61500 -408.22009 -408.22009 -1.5326814e-07 -9.2303131e-06 1.0419011e-06 7.7286075e-06 -408.22009 0 61588 -408.22009 -408.22009 -2.1535323e-09 2.4237754e-08 -2.2789815e-08 -7.9085358e-09 -408.22009 0 Loop time of 36.7 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.219394264 -408.220091634 -408.220091634 Force two-norm initial, final = 0.499676 7.03853e-11 Force max component initial, final = 0.449095 2.06576e-11 Final line search alpha, max atom move = 1 2.06576e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.276 | 34.276 | 34.276 | 0.0 | 93.39 Neigh | 0.65182 | 0.65182 | 0.65182 | 0.0 | 1.78 Comm | 0.48091 | 0.48091 | 0.48091 | 0.0 | 1.31 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.06 Other | | 1.269 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 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 : 61588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61588 -408.29703 -408.29703 -153.74922 290.04655 42.006027 -793.30023 -408.29703 0 61600 -408.29825 -408.29825 -86.257623 -122.94983 -20.567991 -115.25505 -408.29825 0 61700 -408.29859 -408.29859 -16.632252 -19.49754 -51.100033 20.700818 -408.29859 0 61800 -408.29861 -408.29861 0.14123593 -1.9344951 0.25560921 2.1025937 -408.29861 0 61900 -408.29861 -408.29861 -0.096062251 -0.13678677 -0.14468921 -0.0067107692 -408.29861 0 61983 -408.29861 -408.29861 -0.0055474425 -0.0045992702 -0.0053345977 -0.0067084595 -408.29861 0 Loop time of 18.7928 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 = -408.297030171 -408.298606241 -408.298606241 Force two-norm initial, final = 0.75001 1.13587e-05 Force max component initial, final = 0.676166 5.71826e-06 Final line search alpha, max atom move = 1 5.71826e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.906 | 16.906 | 16.906 | 0.0 | 89.96 Neigh | 0.92497 | 0.92497 | 0.92497 | 0.0 | 4.92 Comm | 0.33181 | 0.33181 | 0.33181 | 0.0 | 1.77 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.00 Other | | 0.6293 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 78 Dangerous builds = 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 : 61983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61983 -408.40009 -408.40009 -206.82807 364.53221 59.345041 -1044.3615 -408.40009 0 62000 -408.40232 -408.40232 104.87154 204.42969 206.86996 -96.685035 -408.40232 0 62100 -408.40281 -408.40281 -0.71722623 40.455597 1.0326335 -43.639909 -408.40281 0 62200 -408.40284 -408.40284 0.02035352 -1.6740198 0.59802778 1.1370526 -408.40284 0 62300 -408.40284 -408.40284 0.64520534 -0.13629525 1.8043593 0.26755194 -408.40284 0 62400 -408.40284 -408.40284 -0.010834613 0.050539768 0.0024219554 -0.085465561 -408.40284 0 62500 -408.40284 -408.40284 0.00069200044 -0.0010681438 0.00032137468 0.0028227704 -408.40284 0 62600 -408.40284 -408.40284 1.5924022e-06 1.5680929e-05 4.8926572e-06 -1.5796379e-05 -408.40284 0 62695 -408.40284 -408.40284 4.6906297e-09 1.9568585e-08 -1.0473761e-08 4.977065e-09 -408.40284 0 Loop time of 33.3175 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 = -408.400088794 -408.402844729 -408.402844729 Force two-norm initial, final = 0.982476 6.21793e-11 Force max component initial, final = 0.890015 1.66707e-11 Final line search alpha, max atom move = 1 1.66707e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.45 | 30.45 | 30.45 | 0.0 | 91.39 Neigh | 1.0803 | 1.0803 | 1.0803 | 0.0 | 3.24 Comm | 0.54914 | 0.54914 | 0.54914 | 0.0 | 1.65 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.017866 | 0.017866 | 0.017866 | 0.0 | 0.05 Other | | 1.22 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62695 -408.52699 -408.52699 -250.91143 426.02632 84.388615 -1263.1492 -408.52699 0 62700 -408.52971 -408.52971 -60.376596 151.37282 -146.40096 -186.10164 -408.52971 0 62800 -408.53103 -408.53103 -11.173213 25.027625 -51.347775 -7.199489 -408.53103 0 62900 -408.53111 -408.53111 10.820302 9.9474865 4.9367395 17.57668 -408.53111 0 63000 -408.53111 -408.53111 -0.28060726 2.5346979 -0.90373185 -2.4727878 -408.53111 0 63100 -408.53111 -408.53111 0.032879031 -0.091386209 -0.32166877 0.51169207 -408.53111 0 63200 -408.53111 -408.53111 0.060312412 0.18888707 0.13982383 -0.14777367 -408.53111 0 63300 -408.53111 -408.53111 0.0036422371 0.0042223307 -0.00052095877 0.0072253394 -408.53111 0 63400 -408.53111 -408.53111 -2.8075961e-07 5.0595357e-05 3.7461632e-06 -5.5183799e-05 -408.53111 0 63500 -408.53111 -408.53111 -5.4249095e-08 -1.5687304e-07 6.1092853e-08 -6.6967101e-08 -408.53111 0 63600 -408.53111 -408.53111 -5.0160389e-09 8.6899479e-09 -1.7120809e-08 -6.6172559e-09 -408.53111 0 63618 -408.53111 -408.53111 -2.1129164e-09 -1.822859e-09 -1.1671435e-09 -3.3487467e-09 -408.53111 0 Loop time of 42.9969 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.526990311 -408.531114136 -408.531114136 Force two-norm initial, final = 1.18535 5.13514e-12 Force max component initial, final = 1.07624 2.85353e-12 Final line search alpha, max atom move = 1 2.85353e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.127 | 39.127 | 39.127 | 0.0 | 91.00 Neigh | 1.4467 | 1.4467 | 1.4467 | 0.0 | 3.36 Comm | 0.66375 | 0.66375 | 0.66375 | 0.0 | 1.54 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.05 Other | | 1.736 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 63618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63618 -408.67537 -408.67537 -286.92233 475.06557 113.29993 -1449.1325 -408.67537 0 63700 -408.68074 -408.68074 54.343208 48.546487 85.30438 29.178757 -408.68074 0 63800 -408.68093 -408.68093 -1.038927 -7.6187173 5.4580219 -0.95608557 -408.68093 0 63900 -408.68093 -408.68093 0.84703056 -1.6782218 1.7186242 2.5006893 -408.68093 0 64000 -408.68093 -408.68093 -3.9112699 -7.5431063 -5.5051915 1.314488 -408.68093 0 64100 -408.68093 -408.68093 -0.064087758 0.0246851 -0.36755924 0.15061087 -408.68093 0 64200 -408.68093 -408.68093 0.083989291 0.06207877 0.052833299 0.1370558 -408.68093 0 64300 -408.68093 -408.68093 0.11605786 0.32001603 0.32014494 -0.29198739 -408.68093 0 64400 -408.68093 -408.68093 0.0085170679 0.040733951 -0.024805215 0.0096224677 -408.68093 0 64500 -408.68093 -408.68093 -7.2089957e-05 -0.00011011279 -5.7881003e-05 -4.8276084e-05 -408.68093 0 64600 -408.68093 -408.68093 8.4800128e-08 1.34621e-07 3.4145767e-08 8.563362e-08 -408.68093 0 64700 -408.68093 -408.68093 1.0412717e-08 2.3216245e-08 9.5461851e-09 -1.524278e-09 -408.68093 0 64721 -408.68093 -408.68093 1.8128119e-08 3.3683235e-08 2.1610682e-08 -9.0955921e-10 -408.68093 0 Loop time of 51.2224 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.675372272 -408.68093488 -408.68093488 Force two-norm initial, final = 1.35776 3.59874e-11 Force max component initial, final = 1.23438 2.86776e-11 Final line search alpha, max atom move = 1 2.86776e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.199 | 47.199 | 47.199 | 0.0 | 92.15 Neigh | 1.2732 | 1.2732 | 1.2732 | 0.0 | 2.49 Comm | 0.76776 | 0.76776 | 0.76776 | 0.0 | 1.50 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.023319 | 0.023319 | 0.023319 | 0.0 | 0.05 Other | | 1.958 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 114 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 : 64721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64721 -408.84177 -408.84177 -318.60833 493.72704 148.53154 -1598.0836 -408.84177 0 64800 -408.84849 -408.84849 14.335543 5.3417623 33.049546 4.6153205 -408.84849 0 64900 -408.84869 -408.84869 1.1007303 2.2256638 5.6398526 -4.5633254 -408.84869 0 65000 -408.84869 -408.84869 -1.4122316 -0.77628916 -4.7234192 1.2630136 -408.84869 0 65100 -408.84869 -408.84869 0.00884337 -0.073706907 0.10345357 -0.0032165521 -408.84869 0 65200 -408.84869 -408.84869 0.093117919 0.11809287 0.074933785 0.086327099 -408.84869 0 65300 -408.84869 -408.84869 0.00077803063 0.00040796852 0.00035099471 0.0015751287 -408.84869 0 65400 -408.84869 -408.84869 0.00010246236 -0.00082220522 0.00016635509 0.00096323722 -408.84869 0 65500 -408.84869 -408.84869 -1.1415862e-08 -2.9861105e-08 4.0733494e-08 -4.5119975e-08 -408.84869 0 65587 -408.84869 -408.84869 -5.7734547e-09 5.6416409e-10 -1.9915747e-08 2.0312192e-09 -408.84869 0 Loop time of 40.6132 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 = -408.841765817 -408.848691324 -408.848691324 Force two-norm initial, final = 1.49174 1.80941e-11 Force max component initial, final = 1.36087 1.69552e-11 Final line search alpha, max atom move = 1 1.69552e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.226 | 37.226 | 37.226 | 0.0 | 91.66 Neigh | 1.2636 | 1.2636 | 1.2636 | 0.0 | 3.11 Comm | 0.59003 | 0.59003 | 0.59003 | 0.0 | 1.45 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.002811 | 0.002811 | 0.002811 | 0.0 | 0.01 Other | | 1.53 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65587 -409.02146 -409.02146 -338.07432 484.17371 192.1679 -1690.5646 -409.02146 0 65600 -409.02757 -409.02757 -168.47682 184.86008 -236.77116 -453.51937 -409.02757 0 65700 -409.02938 -409.02938 4.337447 -2.7517039 7.2006616 8.5633833 -409.02938 0 65800 -409.02944 -409.02944 -0.061457466 0.091502898 -0.40187322 0.12599792 -409.02944 0 65900 -409.02944 -409.02944 -1.654276 -0.44527193 -2.4837841 -2.033772 -409.02944 0 66000 -409.02944 -409.02944 0.0018944544 0.0057386075 -0.016782808 0.016727564 -409.02944 0 66100 -409.02944 -409.02944 -2.6285231e-07 2.0669318e-06 -2.1713498e-06 -6.8413893e-07 -409.02944 0 66200 -409.02944 -409.02944 2.4827296e-08 -8.8633174e-08 -1.0047692e-07 2.6359198e-07 -409.02944 0 66211 -409.02944 -409.02944 -3.0235979e-08 -6.8016849e-08 -2.5757467e-08 3.0663782e-09 -409.02944 0 Loop time of 29.3997 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.021456522 -409.029440943 -409.029440943 Force two-norm initial, final = 1.57285 6.26445e-11 Force max component initial, final = 1.43917 5.78695e-11 Final line search alpha, max atom move = 1 5.78695e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.824 | 26.824 | 26.824 | 0.0 | 91.24 Neigh | 1.0741 | 1.0741 | 1.0741 | 0.0 | 3.65 Comm | 0.33837 | 0.33837 | 0.33837 | 0.0 | 1.15 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.161 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66211 -409.2082 -409.2082 -347.27848 434.05125 244.39111 -1720.2778 -409.2082 0 66300 -409.21651 -409.21651 65.491041 -15.61522 165.03403 47.054312 -409.21651 0 66400 -409.21673 -409.21673 -0.11831841 1.1846367 -1.6259692 0.086377206 -409.21673 0 66500 -409.21673 -409.21673 0.80496018 2.4022962 -0.094187952 0.10677232 -409.21673 0 66600 -409.21673 -409.21673 0.3777756 1.4234495 0.1209618 -0.4110845 -409.21673 0 66700 -409.21673 -409.21673 0.033581212 0.25623075 0.045170113 -0.20065722 -409.21673 0 66800 -409.21673 -409.21673 -0.017710964 0.039380511 -0.02450242 -0.068010985 -409.21673 0 66851 -409.21673 -409.21673 0.022401533 -0.012263068 0.018124083 0.061343584 -409.21673 0 Loop time of 30.4018 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 = -409.208202178 -409.216731369 -409.216731369 Force two-norm initial, final = 1.594 5.62846e-05 Force max component initial, final = 1.46399 5.22166e-05 Final line search alpha, max atom move = 1 5.22166e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.464 | 27.464 | 27.464 | 0.0 | 90.34 Neigh | 1.3026 | 1.3026 | 1.3026 | 0.0 | 4.28 Comm | 0.52987 | 0.52987 | 0.52987 | 0.0 | 1.74 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.07 Other | | 1.083 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66851 -409.39412 -409.39412 -341.20516 347.13821 306.40176 -1677.1555 -409.39412 0 66900 -409.40222 -409.40222 -16.931424 10.90857 -54.798166 -6.9046767 -409.40222 0 67000 -409.40248 -409.40248 -5.8936658 -1.9523332 4.6757527 -20.404417 -409.40248 0 67100 -409.40249 -409.40249 -0.70737719 -3.1099397 -1.6254583 2.6132664 -409.40249 0 67200 -409.40249 -409.40249 -0.21490284 0.1563562 -0.13122765 -0.66983705 -409.40249 0 67300 -409.40249 -409.40249 0.28607106 0.71791853 0.079676446 0.060618213 -409.40249 0 67400 -409.40249 -409.40249 0.025711933 0.048908529 0.023713019 0.0045142515 -409.40249 0 67500 -409.40249 -409.40249 0.0041216585 0.0081563102 -0.00038204503 0.0045907103 -409.40249 0 67600 -409.40249 -409.40249 -3.3878208e-05 3.776931e-05 1.8560707e-05 -0.00015796464 -409.40249 0 67700 -409.40249 -409.40249 1.1693592e-08 -4.8387842e-09 1.4145192e-08 2.5774368e-08 -409.40249 0 67800 -409.40249 -409.40249 -3.2972295e-09 -9.5755394e-09 2.3042155e-09 -2.6203644e-09 -409.40249 0 67833 -409.40249 -409.40249 -1.0894191e-09 9.7120887e-10 -1.8648919e-09 -2.3745742e-09 -409.40249 0 Loop time of 45.8121 on 1 procs for 982 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.394123027 -409.402491122 -409.402491122 Force two-norm initial, final = 1.55011 4.29774e-12 Force max component initial, final = 1.42683 2.02067e-12 Final line search alpha, max atom move = 1 2.02067e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.263 | 42.263 | 42.263 | 0.0 | 92.25 Neigh | 1.0837 | 1.0837 | 1.0837 | 0.0 | 2.37 Comm | 0.75921 | 0.75921 | 0.75921 | 0.0 | 1.66 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.023332 | 0.023332 | 0.023332 | 0.0 | 0.05 Other | | 1.682 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 67833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67833 -409.56999 -409.56999 -320.27761 223.22763 376.54428 -1560.6047 -409.56999 0 67900 -409.57713 -409.57713 47.34364 46.377492 57.655357 37.998071 -409.57713 0 68000 -409.57742 -409.57742 1.8043336 2.6863385 14.669268 -11.942606 -409.57742 0 68100 -409.57742 -409.57742 0.60804558 0.57440209 0.9067864 0.34294824 -409.57742 0 68200 -409.57742 -409.57742 -0.027340534 0.59459082 -0.41937839 -0.25723402 -409.57742 0 68300 -409.57742 -409.57742 0.034735309 -0.11964289 0.055070419 0.16877839 -409.57742 0 68400 -409.57742 -409.57742 0.011655441 0.05907178 0.0063128973 -0.030418354 -409.57742 0 68500 -409.57742 -409.57742 0.00066634543 -0.00059616041 0.00039023931 0.0022049574 -409.57742 0 68570 -409.57742 -409.57742 0.0045990646 0.004868125 0.0046484771 0.0042805917 -409.57742 0 Loop time of 36.6675 on 1 procs for 737 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 = -409.569988834 -409.577424074 -409.577424074 Force two-norm initial, final = 1.44455 6.79671e-06 Force max component initial, final = 1.32727 4.13842e-06 Final line search alpha, max atom move = 1 4.13842e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.582 | 33.582 | 33.582 | 0.0 | 91.59 Neigh | 0.94356 | 0.94356 | 0.94356 | 0.0 | 2.57 Comm | 0.64306 | 0.64306 | 0.64306 | 0.0 | 1.75 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.01 Other | | 1.496 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 77 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68570 -409.72595 -409.72595 -280.32605 64.289324 450.55054 -1355.818 -409.72595 0 68600 -409.73122 -409.73122 46.194914 -55.120064 98.798832 94.905975 -409.73122 0 68700 -409.73175 -409.73175 -2.8527352 -4.2507618 -4.3690969 0.061653168 -409.73175 0 68800 -409.73175 -409.73175 -1.1973548 -0.75026527 -1.3071144 -1.5346848 -409.73175 0 68900 -409.73175 -409.73175 0.35920179 0.35176884 -0.21199454 0.93783109 -409.73175 0 69000 -409.73175 -409.73175 -0.036333745 -0.0079022517 -0.0098280893 -0.091270895 -409.73175 0 69100 -409.73175 -409.73175 0.072337091 0.070017826 0.10437738 0.042616072 -409.73175 0 69200 -409.73175 -409.73175 0.011987182 0.014180589 0.016027992 0.0057529662 -409.73175 0 69300 -409.73175 -409.73175 0.0020064569 0.0041266847 0.0041740737 -0.0022813877 -409.73175 0 69400 -409.73175 -409.73175 -0.00010713084 -0.00020045105 -5.2837873e-05 -6.8103597e-05 -409.73175 0 69500 -409.73175 -409.73175 7.3280762e-06 1.3769087e-05 4.6046331e-06 3.6105087e-06 -409.73175 0 69600 -409.73175 -409.73175 -5.905673e-08 9.1512032e-08 -1.7949139e-08 -2.5073308e-07 -409.73175 0 69604 -409.73175 -409.73175 1.45394e-07 6.326449e-08 2.0762169e-07 1.6529581e-07 -409.73175 0 Loop time of 50.6393 on 1 procs for 1034 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 = -409.725950347 -409.731753598 -409.731753598 Force two-norm initial, final = 1.27412 2.33145e-10 Force max component initial, final = 1.15279 1.76461e-10 Final line search alpha, max atom move = 1 1.76461e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.976 | 46.976 | 46.976 | 0.0 | 92.77 Neigh | 0.75977 | 0.75977 | 0.75977 | 0.0 | 1.50 Comm | 0.85966 | 0.85966 | 0.85966 | 0.0 | 1.70 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.05 Other | | 2.02 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69604 -409.85269 -409.85269 -233.68093 -131.89333 524.61457 -1093.764 -409.85269 0 69700 -409.85647 -409.85647 -110.67428 -41.782678 -189.68811 -100.55206 -409.85647 0 69800 -409.85655 -409.85655 1.0077024 2.002263 -1.7494285 2.7702727 -409.85655 0 69900 -409.85655 -409.85655 -0.045441721 -0.28630686 0.30319728 -0.15321559 -409.85655 0 70000 -409.85655 -409.85655 0.061538686 -0.05376306 0.013841538 0.22453758 -409.85655 0 70100 -409.85655 -409.85655 -0.0003222073 -0.00066510513 0.00085892929 -0.0011604461 -409.85655 0 70200 -409.85655 -409.85655 -6.3843138e-06 0.00010989519 -0.00011830563 -1.0742504e-05 -409.85655 0 70300 -409.85655 -409.85655 3.557014e-05 2.9616475e-05 2.1800878e-05 5.5293067e-05 -409.85655 0 70364 -409.85655 -409.85655 -6.8478164e-07 -5.6087193e-07 -7.8680799e-07 -7.06665e-07 -409.85655 0 Loop time of 37.4916 on 1 procs for 760 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 = -409.852685129 -409.856552124 -409.856552124 Force two-norm initial, final = 1.08214 1.02882e-09 Force max component initial, final = 0.929759 6.68549e-10 Final line search alpha, max atom move = 1 6.68549e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.424 | 34.424 | 34.424 | 0.0 | 91.82 Neigh | 0.86401 | 0.86401 | 0.86401 | 0.0 | 2.30 Comm | 0.63447 | 0.63447 | 0.63447 | 0.0 | 1.69 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0024192 | 0.0024192 | 0.0024192 | 0.0 | 0.01 Other | | 1.566 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 70364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70364 -409.94336 -409.94336 -162.5313 -314.62649 592.93148 -765.89888 -409.94336 0 70400 -409.94519 -409.94519 1.3395969 -36.008689 1.8410522 38.186427 -409.94519 0 70500 -409.94539 -409.94539 5.6829323 7.5495474 10.978352 -1.4791024 -409.94539 0 70600 -409.94539 -409.94539 -0.9293301 -2.8163851 0.13842154 -0.11002677 -409.94539 0 70700 -409.94539 -409.94539 -0.49816131 -0.58159786 -0.28164422 -0.63124186 -409.94539 0 70800 -409.94539 -409.94539 -0.015974049 -0.11506265 0.22722204 -0.16008154 -409.94539 0 70900 -409.94539 -409.94539 -0.073668079 -0.10365032 -0.10720339 -0.010150527 -409.94539 0 71000 -409.94539 -409.94539 -0.00090025298 -0.0074203001 0.00047284591 0.0042466952 -409.94539 0 71100 -409.94539 -409.94539 -2.83283e-06 -5.7782948e-05 -0.00018498298 0.00023426744 -409.94539 0 71200 -409.94539 -409.94539 -1.7869725e-07 -9.653817e-08 -2.0850467e-07 -2.3104893e-07 -409.94539 0 71262 -409.94539 -409.94539 1.3612441e-08 -7.437839e-08 2.1338565e-08 9.3877149e-08 -409.94539 0 Loop time of 44.2683 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 = -409.943356812 -409.945391127 -409.945391127 Force two-norm initial, final = 0.893266 1.04014e-10 Force max component initial, final = 0.650936 7.97985e-11 Final line search alpha, max atom move = 1 7.97985e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.774 | 40.774 | 40.774 | 0.0 | 92.11 Neigh | 1.0274 | 1.0274 | 1.0274 | 0.0 | 2.32 Comm | 0.66348 | 0.66348 | 0.66348 | 0.0 | 1.50 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 1.8 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 71262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71262 -409.99495 -409.99495 -92.505684 -487.59717 644.26132 -434.18121 -409.99495 0 71300 -409.99571 -409.99571 0.79335108 1.1430129 -1.6796851 2.9167254 -409.99571 0 71400 -409.99574 -409.99574 -0.63769654 -1.3483449 3.6211741 -4.1859188 -409.99574 0 71500 -409.99574 -409.99574 -0.40449683 0.21861131 -0.52365218 -0.90844961 -409.99574 0 71600 -409.99574 -409.99574 -0.033666946 -0.035120435 -0.052544545 -0.013335858 -409.99574 0 71698 -409.99574 -409.99574 -7.4235798e-05 -0.00073048546 0.00073878135 -0.00023100329 -409.99574 0 Loop time of 21.539 on 1 procs for 436 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 = -409.994950285 -409.995742125 -409.995742125 Force two-norm initial, final = 0.789813 2.8322e-06 Force max component initial, final = 0.547489 6.47218e-07 Final line search alpha, max atom move = 1 6.47218e-07 Iterations, force evaluations = 436 872 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 | 0.57462 | 0.57462 | 0.57462 | 0.0 | 2.67 Comm | 0.29018 | 0.29018 | 0.29018 | 0.0 | 1.35 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.01 Other | | 1.068 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71698 -410.00938 -410.00938 -26.83459 -628.71787 669.93362 -121.71952 -410.00938 0 71700 -410.00958 -410.00958 -21.834812 6.5893061 -56.569635 -15.524108 -410.00958 0 71800 -410.00965 -410.00965 -1.5857861 -1.2753899 -1.5919512 -1.8900173 -410.00965 0 71900 -410.00965 -410.00965 -0.6231463 -0.65908187 0.14810831 -1.3584653 -410.00965 0 72000 -410.00965 -410.00965 -0.65972672 -0.51253558 -0.59291622 -0.87372836 -410.00965 0 72100 -410.00965 -410.00965 0.029948613 0.024347567 0.11187264 -0.046374366 -410.00965 0 72200 -410.00965 -410.00965 -0.00010410073 0.00069439773 0.00028973513 -0.001296435 -410.00965 0 72300 -410.00965 -410.00965 -2.1789573e-05 0.00014921159 -0.00017201846 -4.2561841e-05 -410.00965 0 72400 -410.00965 -410.00965 -8.7296587e-07 -7.4222623e-07 -1.0333315e-06 -8.4333995e-07 -410.00965 0 72407 -410.00965 -410.00965 6.6975548e-08 7.2155215e-07 -4.9967007e-07 -2.0955436e-08 -410.00965 0 Loop time of 34.4368 on 1 procs for 709 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 = -410.009378929 -410.009646095 -410.009646095 Force two-norm initial, final = 0.788628 1.59453e-09 Force max component initial, final = 0.569266 6.13328e-10 Final line search alpha, max atom move = 1 6.13328e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.411 | 32.411 | 32.411 | 0.0 | 94.12 Neigh | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.74 Comm | 0.54241 | 0.54241 | 0.54241 | 0.0 | 1.58 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.01 Other | | 1.226 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 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 : 72407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72407 -409.99376 -409.99376 29.71703 -2.7472939 -45.891316 137.7897 -409.99376 0 72500 -409.99382 -409.99382 -9.422346 -12.154875 0.91571917 -17.027883 -409.99382 0 72600 -409.99382 -409.99382 -0.031463587 -0.12066272 -0.13553541 0.16180736 -409.99382 0 72700 -409.99382 -409.99382 0.10710111 0.073155304 0.085194473 0.16295354 -409.99382 0 72800 -409.99382 -409.99382 0.013531342 0.011852517 0.014361317 0.014380193 -409.99382 0 72900 -409.99382 -409.99382 4.083965e-07 7.1274111e-07 7.2769631e-07 -2.1524794e-07 -409.99382 0 73000 -409.99382 -409.99382 -5.7050421e-09 -6.2855947e-10 -9.4229639e-09 -7.0636029e-09 -409.99382 0 73031 -409.99382 -409.99382 1.6951355e-08 3.1770732e-08 1.7081309e-09 1.7375202e-08 -409.99382 0 Loop time of 30.4933 on 1 procs for 624 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 = -409.993756573 -409.993819109 -409.993819109 Force two-norm initial, final = 0.129682 3.4556e-11 Force max component initial, final = 0.117082 2.69968e-11 Final line search alpha, max atom move = 1 2.69968e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.391 | 28.391 | 28.391 | 0.0 | 93.10 Neigh | 0.18469 | 0.18469 | 0.18469 | 0.0 | 0.61 Comm | 0.62673 | 0.62673 | 0.62673 | 0.0 | 2.06 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0021245 | 0.0021245 | 0.0021245 | 0.0 | 0.01 Other | | 1.289 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73031 -409.97355 -409.97355 39.32202 -714.64478 653.02611 179.58473 -409.97355 0 73100 -409.97387 -409.97387 1.2484843 -0.96247832 6.0864839 -1.3785528 -409.97387 0 73200 -409.97388 -409.97388 1.8362706 2.6947624 0.80910221 2.0049472 -409.97388 0 73300 -409.97388 -409.97388 -1.0071757 -0.28007455 -0.059010296 -2.6824423 -409.97388 0 73400 -409.97388 -409.97388 0.26315669 0.46225725 0.13061877 0.19659405 -409.97388 0 73500 -409.97388 -409.97388 0.058531142 0.11324166 0.077590245 -0.015238474 -409.97388 0 73600 -409.97388 -409.97388 0.15887923 0.3060326 0.087397259 0.083207822 -409.97388 0 73700 -409.97388 -409.97388 0.02150881 0.024748647 0.032756377 0.0070214057 -409.97388 0 73800 -409.97388 -409.97388 5.8095802e-07 1.1805058e-05 -6.3016242e-06 -3.7605602e-06 -409.97388 0 73884 -409.97388 -409.97388 3.2415615e-07 2.8846474e-06 3.2940598e-06 -5.2062388e-06 -409.97388 0 Loop time of 41.1853 on 1 procs for 853 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 = -409.973545501 -409.97387636 -409.97387636 Force two-norm initial, final = 0.838394 5.84535e-09 Force max component initial, final = 0.60726 4.42377e-09 Final line search alpha, max atom move = 1 4.42377e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.858 | 38.858 | 38.858 | 0.0 | 94.35 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.44 Comm | 0.55503 | 0.55503 | 0.55503 | 0.0 | 1.35 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.06 Other | | 1.569 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 73884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73884 -409.93186 -409.93186 77.363112 -750.99047 620.60665 362.47316 -409.93186 0 73900 -409.93244 -409.93244 -1.5569455 -7.9583154 -1.6387949 4.9262739 -409.93244 0 74000 -409.9325 -409.9325 -0.97057479 -1.3034889 -0.10384327 -1.5043922 -409.9325 0 74100 -409.9325 -409.9325 0.24755539 -1.5120018 1.0506883 1.2039797 -409.9325 0 74200 -409.9325 -409.9325 -0.010098845 0.10548084 -0.075648273 -0.0601291 -409.9325 0 74300 -409.9325 -409.9325 0.00028056816 -0.00097857907 -0.0023384855 0.004158769 -409.9325 0 74400 -409.9325 -409.9325 -1.4310913e-06 0.00027973387 0.00022968139 -0.00051370853 -409.9325 0 74500 -409.9325 -409.9325 3.8198372e-06 -1.9467021e-05 -2.9677495e-05 6.0604027e-05 -409.9325 0 74600 -409.9325 -409.9325 1.5534264e-08 1.8940122e-08 1.0379058e-08 1.7283613e-08 -409.9325 0 74677 -409.9325 -409.9325 2.7660873e-08 2.0836707e-08 2.2635232e-08 3.9510678e-08 -409.9325 0 Loop time of 38.8413 on 1 procs for 793 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 = -409.931864071 -409.932501458 -409.932501458 Force two-norm initial, final = 0.889609 6.50051e-11 Force max component initial, final = 0.638162 3.35721e-11 Final line search alpha, max atom move = 1 3.35721e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.421 | 36.421 | 36.421 | 0.0 | 93.77 Neigh | 0.5457 | 0.5457 | 0.5457 | 0.0 | 1.40 Comm | 0.59747 | 0.59747 | 0.59747 | 0.0 | 1.54 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.05 Modify | 0.0024567 | 0.0024567 | 0.0024567 | 0.0 | 0.01 Other | | 1.254 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74677 -409.87818 -409.87818 104.39463 -727.72552 565.73552 475.1739 -409.87818 0 74700 -409.87898 -409.87898 -6.9560192 5.0352598 -10.959692 -14.943625 -409.87898 0 74800 -409.87906 -409.87906 2.4326275 -7.0107893 2.5544396 11.754232 -409.87906 0 74900 -409.87906 -409.87906 -0.043471503 0.24612219 0.1384087 -0.5149454 -409.87906 0 75000 -409.87906 -409.87906 0.027392208 0.75284884 0.01852268 -0.6891949 -409.87906 0 75100 -409.87906 -409.87906 0.00058220271 -0.0097863424 0.0095592569 0.0019736937 -409.87906 0 75108 -409.87906 -409.87906 0.0020786226 0.00043190192 -0.0001984683 0.0060024343 -409.87906 0 Loop time of 21.1415 on 1 procs for 431 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 = -409.878179204 -409.879060754 -409.879060754 Force two-norm initial, final = 0.891676 5.63666e-06 Force max component initial, final = 0.618427 5.10045e-06 Final line search alpha, max atom move = 1 5.10045e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.726 | 19.726 | 19.726 | 0.0 | 93.30 Neigh | 0.46391 | 0.46391 | 0.46391 | 0.0 | 2.19 Comm | 0.2189 | 0.2189 | 0.2189 | 0.0 | 1.04 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.00 Other | | 0.7319 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 75108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75108 -409.8215 -409.8215 108.92459 -661.62199 487.3116 501.08415 -409.8215 0 75200 -409.82241 -409.82241 2.9712602 4.2701099 11.223514 -6.5798434 -409.82241 0 75300 -409.82241 -409.82241 2.8001745 -3.0475224 3.7776201 7.6704259 -409.82241 0 75400 -409.82242 -409.82242 -0.37175695 -0.95903396 0.35817372 -0.5144106 -409.82242 0 75500 -409.82242 -409.82242 0.12671386 0.15700201 0.39191625 -0.16877668 -409.82242 0 75600 -409.82242 -409.82242 0.0023287841 -0.003181059 -0.0013125187 0.01147993 -409.82242 0 75700 -409.82242 -409.82242 4.8135811e-05 0.00015506584 0.0001834685 -0.00019412691 -409.82242 0 75800 -409.82242 -409.82242 7.4656066e-07 9.9385737e-07 2.6541687e-07 9.8040774e-07 -409.82242 0 75900 -409.82242 -409.82242 1.8912753e-07 2.6306166e-07 1.6303354e-07 1.4128739e-07 -409.82242 0 75939 -409.82242 -409.82242 -4.9183117e-08 -2.0335628e-08 -3.3806029e-08 -9.3407696e-08 -409.82242 0 Loop time of 40.4727 on 1 procs for 831 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 = -409.821498664 -409.822415101 -409.822415101 Force two-norm initial, final = 0.830476 8.93153e-11 Force max component initial, final = 0.562294 7.93773e-11 Final line search alpha, max atom move = 1 7.93773e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.695 | 37.695 | 37.695 | 0.0 | 93.14 Neigh | 0.66789 | 0.66789 | 0.66789 | 0.0 | 1.65 Comm | 0.6137 | 0.6137 | 0.6137 | 0.0 | 1.52 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022431 | 0.022431 | 0.022431 | 0.0 | 0.06 Other | | 1.473 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 75939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75939 -409.76938 -409.76938 102.71656 -554.42113 394.66555 467.90525 -409.76938 0 76000 -409.77011 -409.77011 2.4823312 28.555918 9.0861116 -30.195035 -409.77011 0 76100 -409.77013 -409.77013 0.55259727 0.56478798 0.42607848 0.66692534 -409.77013 0 76200 -409.77013 -409.77013 0.14754837 0.066752987 0.11513429 0.26075782 -409.77013 0 76300 -409.77013 -409.77013 0.0043449449 0.0044644606 0.0042089518 0.0043614222 -409.77013 0 76375 -409.77013 -409.77013 -1.2236639e-07 -1.2500184e-07 -1.3746681e-07 -1.0463051e-07 -409.77013 0 Loop time of 21.3081 on 1 procs for 436 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 = -409.769377073 -409.770129389 -409.770129389 Force two-norm initial, final = 0.714375 2.25174e-10 Force max component initial, final = 0.471226 1.16826e-10 Final line search alpha, max atom move = 1 1.16826e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.931 | 19.931 | 19.931 | 0.0 | 93.54 Neigh | 0.45719 | 0.45719 | 0.45719 | 0.0 | 2.15 Comm | 0.24657 | 0.24657 | 0.24657 | 0.0 | 1.16 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.00 Other | | 0.6722 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76375 -409.72756 -409.72756 83.26494 -419.02317 291.43668 377.38131 -409.72756 0 76400 -409.72801 -409.72801 11.500714 13.026707 12.445348 9.0300868 -409.72801 0 76500 -409.72804 -409.72804 1.813694 3.0982016 4.9504063 -2.607526 -409.72804 0 76600 -409.72804 -409.72804 0.46800953 1.0624201 1.3824147 -1.0408062 -409.72804 0 76700 -409.72804 -409.72804 0.19978565 0.71092389 0.037318143 -0.14888509 -409.72804 0 76800 -409.72804 -409.72804 0.00052836625 0.01844927 0.017098468 -0.033962639 -409.72804 0 76900 -409.72804 -409.72804 -6.1966895e-05 4.8290808e-05 1.6497731e-05 -0.00025068922 -409.72804 0 77000 -409.72804 -409.72804 -2.2095407e-05 -3.2782428e-05 -3.1505013e-05 -1.9987791e-06 -409.72804 0 77100 -409.72804 -409.72804 -3.5772738e-08 1.9081187e-07 8.8009058e-08 -3.8613914e-07 -409.72804 0 77181 -409.72804 -409.72804 -1.9667772e-09 -2.028105e-09 -4.7933874e-10 -3.3928879e-09 -409.72804 0 Loop time of 38.7723 on 1 procs for 806 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 = -409.727562066 -409.728040429 -409.728040429 Force two-norm initial, final = 0.550032 4.28578e-12 Force max component initial, final = 0.356173 2.88379e-12 Final line search alpha, max atom move = 1 2.88379e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.627 | 36.627 | 36.627 | 0.0 | 94.47 Neigh | 0.31298 | 0.31298 | 0.31298 | 0.0 | 0.81 Comm | 0.3335 | 0.3335 | 0.3335 | 0.0 | 0.86 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.06 Other | | 1.476 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 77181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77181 -409.70007 -409.70007 55.745765 -265.6808 180.40511 252.51299 -409.70007 0 77200 -409.70025 -409.70025 29.845345 28.855674 67.862744 -7.1823839 -409.70025 0 77300 -409.70028 -409.70028 5.400453 10.218731 3.225735 2.7568932 -409.70028 0 77400 -409.70028 -409.70028 1.0360005 -0.0057447454 1.8675425 1.2462037 -409.70028 0 77500 -409.70028 -409.70028 0.32529177 0.7828436 0.001476455 0.19155526 -409.70028 0 77600 -409.70028 -409.70028 0.021019411 0.017942243 0.020538006 0.024577984 -409.70028 0 77700 -409.70028 -409.70028 9.748958e-05 0.00011506496 9.7996388e-05 7.9407396e-05 -409.70028 0 77800 -409.70028 -409.70028 1.2634254e-07 3.6387285e-07 2.6090557e-07 -2.4575081e-07 -409.70028 0 77900 -409.70028 -409.70028 -1.2337188e-08 -9.3895148e-08 1.2019916e-07 -6.3315578e-08 -409.70028 0 77922 -409.70028 -409.70028 2.2161315e-08 7.6741399e-08 -2.537782e-08 1.5120365e-08 -409.70028 0 Loop time of 35.2957 on 1 procs for 741 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 = -409.70006902 -409.700279006 -409.700279006 Force two-norm initial, final = 0.35442 7.15799e-11 Force max component initial, final = 0.225845 6.52457e-11 Final line search alpha, max atom move = 1 6.52457e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.239 | 33.239 | 33.239 | 0.0 | 94.17 Neigh | 0.39503 | 0.39503 | 0.39503 | 0.0 | 1.12 Comm | 0.48125 | 0.48125 | 0.48125 | 0.0 | 1.36 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021338 | 0.0021338 | 0.0021338 | 0.0 | 0.01 Other | | 1.178 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77922 -409.6893 -409.6893 18.61281 -103.04813 66.61329 92.273271 -409.6893 0 78000 -409.68933 -409.68933 -0.80145041 2.5487284 -0.89185303 -4.0612266 -409.68933 0 78100 -409.68933 -409.68933 1.0679967 -0.71754094 0.7455671 3.1759639 -409.68933 0 78200 -409.68933 -409.68933 0.21783742 0.7913946 1.5453127 -1.6831951 -409.68933 0 78300 -409.68933 -409.68933 0.22894382 0.67514186 1.2116507 -1.1999611 -409.68933 0 78400 -409.68933 -409.68933 -0.0015503319 0.0055461903 -0.003478513 -0.0067186729 -409.68933 0 78451 -409.68933 -409.68933 -0.0041722395 -0.0026664387 -0.0012058517 -0.0086444283 -409.68933 0 Loop time of 24.1066 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 = -409.689296073 -409.689332103 -409.689332103 Force two-norm initial, final = 0.133899 7.97386e-06 Force max component initial, final = 0.087601 7.34849e-06 Final line search alpha, max atom move = 1 7.34849e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.693 | 22.693 | 22.693 | 0.0 | 94.13 Neigh | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.47 Comm | 0.32517 | 0.32517 | 0.32517 | 0.0 | 1.35 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.01 Other | | 0.9734 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78451 -409.6961 -409.6961 -10.055206 65.162856 -41.11 -54.218474 -409.6961 0 78500 -409.69612 -409.69612 -4.6798121 1.1184675 -3.5436611 -11.614243 -409.69612 0 78600 -409.69612 -409.69612 0.32794904 -0.14548006 -0.66555698 1.7948842 -409.69612 0 78700 -409.69612 -409.69612 0.24003654 0.98354323 0.13702506 -0.40045869 -409.69612 0 78800 -409.69612 -409.69612 -0.20686104 -0.3043566 -0.34725668 0.031030152 -409.69612 0 78900 -409.69612 -409.69612 0.0069983763 0.013855902 0.012992582 -0.0058533555 -409.69612 0 78977 -409.69612 -409.69612 8.8303767e-07 -4.697905e-07 1.5250217e-06 1.5938818e-06 -409.69612 0 Loop time of 24.0105 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 = -409.696100081 -409.696117861 -409.696117861 Force two-norm initial, final = 0.0828492 4.88371e-09 Force max component initial, final = 0.0553956 1.35499e-09 Final line search alpha, max atom move = 1 1.35499e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 93.77 Neigh | 0.17045 | 0.17045 | 0.17045 | 0.0 | 0.71 Comm | 0.40662 | 0.40662 | 0.40662 | 0.0 | 1.69 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.01 Other | | 0.9163 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 78977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78977 -409.71991 -409.71991 -47.0382 228.04554 -154.37983 -214.7803 -409.71991 0 79000 -409.72005 -409.72005 -15.611246 -6.6375334 -2.0554036 -38.1408 -409.72005 0 79100 -409.72006 -409.72006 -0.72267541 -2.7038371 3.0676035 -2.5317926 -409.72006 0 79200 -409.72006 -409.72006 1.5575768 0.16290881 2.0666459 2.4431757 -409.72006 0 79300 -409.72007 -409.72007 -0.32054469 -0.6241202 -0.35687873 0.019364868 -409.72007 0 79400 -409.72007 -409.72007 -0.36938794 -0.26041079 -0.57658617 -0.27116687 -409.72007 0 79452 -409.72007 -409.72007 -0.0030071438 -0.0048495892 -0.0013486791 -0.0028231632 -409.72007 0 Loop time of 21.9012 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 = -409.719908492 -409.720065083 -409.720065083 Force two-norm initial, final = 0.30309 6.50361e-06 Force max component initial, final = 0.193862 4.12206e-06 Final line search alpha, max atom move = 1 4.12206e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.323 | 20.323 | 20.323 | 0.0 | 92.79 Neigh | 0.36561 | 0.36561 | 0.36561 | 0.0 | 1.67 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 1.50 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.8815 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 79452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79452 -409.75864 -409.75864 -75.588715 379.83457 -264.09351 -342.5072 -409.75864 0 79500 -409.75903 -409.75903 -2.384797 10.059991 -5.8120439 -11.402338 -409.75903 0 79600 -409.75904 -409.75904 3.413165 8.4771306 2.4359673 -0.67360299 -409.75904 0 79700 -409.75904 -409.75904 -1.1328618 -1.3357771 -1.0366152 -1.0261933 -409.75904 0 79800 -409.75904 -409.75904 -0.19146034 -0.11061941 -0.61667641 0.15291482 -409.75904 0 79900 -409.75904 -409.75904 0.029764944 0.04912159 0.02283082 0.017342423 -409.75904 0 80000 -409.75904 -409.75904 -7.8358965e-05 0.0010109743 -0.0015147643 0.00026871311 -409.75904 0 80100 -409.75904 -409.75904 -8.2178908e-06 1.7135191e-05 -2.4712152e-05 -1.7076711e-05 -409.75904 0 80200 -409.75904 -409.75904 -3.8174105e-08 -1.3446035e-07 1.51382e-07 -1.3144397e-07 -409.75904 0 80300 -409.75904 -409.75904 -9.3391277e-09 -1.6547596e-08 8.7586922e-09 -2.0228479e-08 -409.75904 0 80392 -409.75904 -409.75904 -3.5825091e-09 6.698502e-11 -6.8255529e-09 -3.9889593e-09 -409.75904 0 Loop time of 43.0848 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758639874 -409.75904455 -409.75904455 Force two-norm initial, final = 0.498913 7.84165e-12 Force max component initial, final = 0.322887 5.80258e-12 Final line search alpha, max atom move = 1 5.80258e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.301 | 40.301 | 40.301 | 0.0 | 93.54 Neigh | 0.45337 | 0.45337 | 0.45337 | 0.0 | 1.05 Comm | 0.58277 | 0.58277 | 0.58277 | 0.0 | 1.35 Output | 0.016749 | 0.016749 | 0.016749 | 0.0 | 0.04 Modify | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.01 Other | | 1.729 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80392 -409.8086 -409.8086 -94.788051 516.86057 -364.08828 -437.13644 -409.8086 0 80400 -409.80907 -409.80907 -19.010606 -51.825404 -34.766477 29.560065 -409.80907 0 80500 -409.80927 -409.80927 6.9235539 9.3772165 -6.5267956 17.920241 -409.80927 0 80600 -409.80927 -409.80927 0.18363534 -0.88299071 -0.15832712 1.5922239 -409.80927 0 80700 -409.80927 -409.80927 -0.61591817 -0.033892246 -1.2807175 -0.53314477 -409.80927 0 80800 -409.80927 -409.80927 0.032494736 0.0079971346 0.011132175 0.078354899 -409.80927 0 80840 -409.80927 -409.80927 0.027332188 0.045026067 -0.025819576 0.062790073 -409.80927 0 Loop time of 21.4744 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 = -409.808595931 -409.809273647 -409.809273647 Force two-norm initial, final = 0.665114 7.00866e-05 Force max component initial, final = 0.439343 5.33772e-05 Final line search alpha, max atom move = 1 5.33772e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.33 | 19.33 | 19.33 | 0.0 | 90.01 Neigh | 1.118 | 1.118 | 1.118 | 0.0 | 5.21 Comm | 0.2904 | 0.2904 | 0.2904 | 0.0 | 1.35 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.7348 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 80840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80840 -409.86441 -409.86441 -103.18219 626.92778 -452.44428 -484.03006 -409.86441 0 80900 -409.86525 -409.86525 3.4284749 13.598039 7.3935572 -10.706171 -409.86525 0 81000 -409.86528 -409.86528 -0.65438875 -0.77795892 -0.57491435 -0.61029297 -409.86528 0 81100 -409.86528 -409.86528 0.082514678 0.41115372 -0.37248881 0.20887912 -409.86528 0 81200 -409.86528 -409.86528 -0.074635929 -0.0009287499 -0.069489035 -0.15349 -409.86528 0 81277 -409.86528 -409.86528 0.00021279097 0.00063963556 0.00054408319 -0.00054534584 -409.86528 0 Loop time of 20.6021 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 = -409.86441131 -409.865278393 -409.865278393 Force two-norm initial, final = 0.78753 1.34223e-06 Force max component initial, final = 0.532864 5.43448e-07 Final line search alpha, max atom move = 1 5.43448e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 91.26 Neigh | 0.70212 | 0.70212 | 0.70212 | 0.0 | 3.41 Comm | 0.37412 | 0.37412 | 0.37412 | 0.0 | 1.82 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.041707 | 0.041707 | 0.041707 | 0.0 | 0.20 Other | | 0.6821 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81277 -409.91902 -409.91902 -100.97317 701.04913 -533.53377 -470.43487 -409.91902 0 81300 -409.91979 -409.91979 -51.664386 -5.3606039 -99.584095 -50.048459 -409.91979 0 81400 -409.9199 -409.9199 -0.23858913 5.4489337 -5.530844 -0.63385711 -409.9199 0 81500 -409.9199 -409.9199 -0.090435724 -0.23801172 -1.2914729 1.2581774 -409.9199 0 81600 -409.9199 -409.9199 0.55462282 -0.19707887 0.89600963 0.96493771 -409.9199 0 81700 -409.9199 -409.9199 0.018145472 0.016450076 0.014474921 0.023511419 -409.9199 0 81800 -409.9199 -409.9199 0.0014040454 0.0019238904 0.001361426 0.00092681985 -409.9199 0 81900 -409.9199 -409.9199 2.7739445e-05 0.00015790866 -3.5681779e-05 -3.9008546e-05 -409.9199 0 82000 -409.9199 -409.9199 5.7500604e-09 1.0062645e-07 -8.0900187e-08 -2.4760847e-09 -409.9199 0 82082 -409.9199 -409.9199 -3.2433675e-09 -4.1383735e-09 -1.609968e-09 -3.981761e-09 -409.9199 0 Loop time of 37.0139 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 = -409.91902257 -409.919902454 -409.919902454 Force two-norm initial, final = 0.859441 7.66763e-12 Force max component initial, final = 0.595817 3.51561e-12 Final line search alpha, max atom move = 1 3.51561e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.467 | 34.467 | 34.467 | 0.0 | 93.12 Neigh | 0.63161 | 0.63161 | 0.63161 | 0.0 | 1.71 Comm | 0.24451 | 0.24451 | 0.24451 | 0.0 | 0.66 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.06 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.648 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82082 -409.96384 -409.96384 -80.684708 733.77168 -595.2245 -380.6013 -409.96384 0 82100 -409.96444 -409.96444 19.347296 68.003661 42.613761 -52.575535 -409.96444 0 82200 -409.96452 -409.96452 -0.68747255 -2.3081202 -0.22255845 0.46826096 -409.96452 0 82300 -409.96452 -409.96452 -1.301853 -3.9009225 -0.18040917 0.17577271 -409.96452 0 82400 -409.96452 -409.96452 -0.007734173 0.2497291 0.075356502 -0.34828812 -409.96452 0 82500 -409.96452 -409.96452 0.011755103 0.0206274 -0.010120819 0.024758729 -409.96452 0 82600 -409.96452 -409.96452 -0.0011087118 0.0022403323 -0.0042990927 -0.0012673751 -409.96452 0 82700 -409.96452 -409.96452 -0.00082452954 -0.0014258534 -0.0016903335 0.00064259821 -409.96452 0 82800 -409.96452 -409.96452 1.2559044e-07 4.070141e-07 -2.284973e-07 1.9825451e-07 -409.96452 0 82877 -409.96452 -409.96452 -5.5287602e-08 -4.633756e-08 -5.8423551e-08 -6.1101697e-08 -409.96452 0 Loop time of 36.3887 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 = -409.963839728 -409.964522886 -409.964522886 Force two-norm initial, final = 0.872695 1.0803e-10 Force max component initial, final = 0.62358 5.19301e-11 Final line search alpha, max atom move = 1 5.19301e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.864 | 33.864 | 33.864 | 0.0 | 93.06 Neigh | 0.45051 | 0.45051 | 0.45051 | 0.0 | 1.24 Comm | 0.69633 | 0.69633 | 0.69633 | 0.0 | 1.91 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.042684 | 0.042684 | 0.042684 | 0.0 | 0.12 Other | | 1.335 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82877 -409.98947 -409.98947 -47.715601 715.1837 -639.82665 -218.50385 -409.98947 0 82900 -409.98982 -409.98982 -32.368549 -14.086208 -20.020179 -62.999261 -409.98982 0 83000 -409.98985 -409.98985 -3.771129 7.331105 -6.4455341 -12.198958 -409.98985 0 83100 -409.98985 -409.98985 1.3613853 -1.3237313 3.0995857 2.3083013 -409.98985 0 83200 -409.98985 -409.98985 -0.29180237 0.057773552 -1.0529637 0.11978307 -409.98985 0 83300 -409.98985 -409.98985 0.0067150229 -0.012406054 -0.034556991 0.067108114 -409.98985 0 83400 -409.98985 -409.98985 0.000248447 1.5224548e-05 0.00037336836 0.00035674808 -409.98985 0 83500 -409.98985 -409.98985 2.6552061e-06 -8.7656001e-07 6.3539654e-06 2.488213e-06 -409.98985 0 83600 -409.98985 -409.98985 -2.5340235e-07 -2.1705144e-07 -2.530872e-07 -2.9006841e-07 -409.98985 0 83665 -409.98985 -409.98985 1.7097029e-08 -3.3011806e-08 6.5934551e-08 1.8368344e-08 -409.98985 0 Loop time of 36.3496 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 = -409.989468527 -409.989851306 -409.989851306 Force two-norm initial, final = 0.838856 6.50543e-11 Force max component initial, final = 0.607747 5.60474e-11 Final line search alpha, max atom move = 1 5.60474e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.993 | 33.993 | 33.993 | 0.0 | 93.52 Neigh | 0.58964 | 0.58964 | 0.58964 | 0.0 | 1.62 Comm | 0.42985 | 0.42985 | 0.42985 | 0.0 | 1.18 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.06 Other | | 1.314 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83665 -409.98676 -409.98676 5.1229883 648.6015 -656.71805 23.485508 -409.98676 0 83700 -409.98698 -409.98698 2.3317346 11.835843 -0.5112213 -4.3294176 -409.98698 0 83800 -409.98698 -409.98698 -0.87195648 -0.27838271 -2.1363936 -0.20109309 -409.98698 0 83900 -409.98698 -409.98698 0.82569986 1.897478 -0.067917169 0.64753877 -409.98698 0 84000 -409.98698 -409.98698 0.023568257 0.11975179 0.018396999 -0.067444013 -409.98698 0 84100 -409.98698 -409.98698 -0.0010642307 -0.0012623867 -0.00090638123 -0.0010239243 -409.98698 0 84200 -409.98698 -409.98698 2.6483654e-05 3.2348377e-05 1.6277876e-05 3.0824709e-05 -409.98698 0 84300 -409.98698 -409.98698 -6.1228334e-07 -7.5369744e-07 7.8583589e-07 -1.8689885e-06 -409.98698 0 84342 -409.98698 -409.98698 -2.3136767e-08 -2.4887624e-08 -2.8648885e-08 -1.587379e-08 -409.98698 0 Loop time of 30.7616 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 = -409.986756489 -409.986978713 -409.986978713 Force two-norm initial, final = 0.784961 4.70996e-11 Force max component initial, final = 0.558045 2.43532e-11 Final line search alpha, max atom move = 1 2.43532e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.018 | 29.018 | 29.018 | 0.0 | 94.33 Neigh | 0.13786 | 0.13786 | 0.13786 | 0.0 | 0.45 Comm | 0.56443 | 0.56443 | 0.56443 | 0.0 | 1.83 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.01 Other | | 1.04 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84342 -409.94852 -409.94852 74.18022 531.64898 -647.52662 338.4183 -409.94852 0 84400 -409.94906 -409.94906 1.6276501 1.7591011 -3.2131654 6.3370146 -409.94906 0 84500 -409.94907 -409.94907 -6.3144716 -3.5210666 -9.7120645 -5.7102835 -409.94907 0 84600 -409.94907 -409.94907 1.1368228 0.33804296 2.9814799 0.090945646 -409.94907 0 84700 -409.94907 -409.94907 0.3598612 0.58964393 1.4124411 -0.92250144 -409.94907 0 84800 -409.94907 -409.94907 0.063139817 -0.7385218 0.43591454 0.4920267 -409.94907 0 84900 -409.94907 -409.94907 0.00010383686 0.0010082228 -0.0012815256 0.00058481346 -409.94907 0 85000 -409.94907 -409.94907 1.8240963e-05 3.6874538e-05 2.2541696e-05 -4.6933444e-06 -409.94907 0 85100 -409.94907 -409.94907 -1.8921795e-06 -5.599582e-06 3.0759559e-06 -3.1529124e-06 -409.94907 0 85200 -409.94907 -409.94907 7.8762325e-09 9.3214704e-09 2.1900448e-09 1.2117182e-08 -409.94907 0 85204 -409.94907 -409.94907 -7.0767992e-09 -4.4936535e-09 -1.2126452e-08 -4.6102918e-09 -409.94907 0 Loop time of 39.4215 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 = -409.948523406 -409.949067875 -409.949067875 Force two-norm initial, final = 0.774359 1.61037e-11 Force max component initial, final = 0.550236 1.03086e-11 Final line search alpha, max atom move = 1 1.03086e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.059 | 37.059 | 37.059 | 0.0 | 94.01 Neigh | 0.39453 | 0.39453 | 0.39453 | 0.0 | 1.00 Comm | 0.54482 | 0.54482 | 0.54482 | 0.0 | 1.38 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.42 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 85204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85204 -409.87126 -409.87126 141.79146 362.58964 -615.1269 677.91164 -409.87126 0 85300 -409.87283 -409.87283 6.5200933 8.0526196 -7.2850408 18.792701 -409.87283 0 85400 -409.87284 -409.87284 -1.9152653 -0.19620164 -3.9236704 -1.6259237 -409.87284 0 85500 -409.87284 -409.87284 0.13049174 -0.016637285 0.807172 -0.3990595 -409.87284 0 85600 -409.87284 -409.87284 -0.0015969079 0.028152148 0.015622467 -0.048565339 -409.87284 0 85700 -409.87284 -409.87284 -0.0012400733 -0.00047143823 -0.0015470299 -0.0017017518 -409.87284 0 85800 -409.87284 -409.87284 -0.00018870865 0.00038802118 -0.00024480641 -0.00070934073 -409.87284 0 85900 -409.87284 -409.87284 -5.0576564e-05 -5.8828897e-05 -3.9452485e-05 -5.344831e-05 -409.87284 0 86000 -409.87284 -409.87284 2.8486429e-08 1.0617735e-07 1.3377515e-07 -1.5449322e-07 -409.87284 0 86063 -409.87284 -409.87284 -1.563534e-08 -2.9341396e-08 -1.0678145e-08 -6.8864785e-09 -409.87284 0 Loop time of 39.6328 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 = -409.871256442 -409.872839703 -409.872839703 Force two-norm initial, final = 0.859859 3.16257e-11 Force max component initial, final = 0.576086 2.49325e-11 Final line search alpha, max atom move = 1 2.49325e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.021 | 37.021 | 37.021 | 0.0 | 93.41 Neigh | 0.68629 | 0.68629 | 0.68629 | 0.0 | 1.73 Comm | 0.41367 | 0.41367 | 0.41367 | 0.0 | 1.04 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0021086 | 0.0021086 | 0.0021086 | 0.0 | 0.01 Other | | 1.509 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86063 -409.75621 -409.75621 217.70945 176.09559 -557.28164 1034.3144 -409.75621 0 86100 -409.75936 -409.75936 7.0256393 -47.76273 114.35072 -45.511075 -409.75936 0 86200 -409.75954 -409.75954 0.45946741 1.8804218 -0.19607623 -0.30594339 -409.75954 0 86300 -409.75954 -409.75954 0.68191348 0.55581297 -0.13625846 1.6261859 -409.75954 0 86400 -409.75954 -409.75954 1.0140216 1.0599437 1.3844927 0.59762845 -409.75954 0 86500 -409.75954 -409.75954 -0.0032157774 0.048828512 -0.06592451 0.0074486653 -409.75954 0 86600 -409.75954 -409.75954 -0.002148345 0.00099699438 -0.0076733735 0.00023134401 -409.75954 0 86700 -409.75954 -409.75954 -0.0003813232 -0.00082397661 0.00087372117 -0.0011937142 -409.75954 0 86800 -409.75954 -409.75954 -0.00012640214 -0.00052273006 -0.00019631821 0.00033984187 -409.75954 0 86804 -409.75954 -409.75954 -1.0729852e-05 -0.00021822559 0.00033996032 -0.00015392428 -409.75954 0 Loop time of 34.3266 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 = -409.756207356 -409.759543536 -409.759543536 Force two-norm initial, final = 1.05242 3.7486e-07 Force max component initial, final = 0.879047 2.89045e-07 Final line search alpha, max atom move = 1 2.89045e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.912 | 31.912 | 31.912 | 0.0 | 92.97 Neigh | 0.75488 | 0.75488 | 0.75488 | 0.0 | 2.20 Comm | 0.49931 | 0.49931 | 0.49931 | 0.0 | 1.45 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.00 Other | | 1.158 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 86804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86804 -409.6092 -409.6092 280.65954 -22.631355 -488.14305 1352.753 -409.6092 0 86900 -409.61459 -409.61459 0.9572904 -4.942232 3.067826 4.7462772 -409.61459 0 87000 -409.61461 -409.61461 -0.59503288 3.3768124 -0.17532292 -4.9865881 -409.61461 0 87100 -409.61461 -409.61461 0.32583454 0.84496093 -1.9597467 2.0922894 -409.61461 0 87200 -409.61461 -409.61461 -0.056678552 0.017436992 0.02971755 -0.2171902 -409.61461 0 87257 -409.61461 -409.61461 -0.023882309 -0.037321998 -0.0085826022 -0.025742327 -409.61461 0 Loop time of 21.5175 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 = -409.609196642 -409.614609166 -409.614609166 Force two-norm initial, final = 1.2815 5.7016e-05 Force max component initial, final = 1.14987 3.17334e-05 Final line search alpha, max atom move = 1 3.17334e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.923 | 19.923 | 19.923 | 0.0 | 92.59 Neigh | 0.7856 | 0.7856 | 0.7856 | 0.0 | 3.65 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.017357 | 0.017357 | 0.017357 | 0.0 | 0.08 Other | | 0.5976 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87257 -409.43913 -409.43913 330.31989 -200.77195 -410.94803 1602.6797 -409.43913 0 87300 -409.44608 -409.44608 -131.89284 -72.541002 -3.5305982 -319.60693 -409.44608 0 87400 -409.44642 -409.44642 -6.347356 0.35711319 -6.7845483 -12.614633 -409.44642 0 87500 -409.44643 -409.44643 2.8799955 3.4237784 5.760001 -0.54379291 -409.44643 0 87600 -409.44643 -409.44643 0.039004888 0.1707688 -0.33915714 0.28540301 -409.44643 0 87700 -409.44643 -409.44643 -0.031294546 -0.045547819 -0.023769845 -0.024565974 -409.44643 0 87800 -409.44643 -409.44643 -0.0018928526 -0.0063715319 0.0050110874 -0.0043181133 -409.44643 0 87900 -409.44643 -409.44643 1.9778654e-05 -5.358814e-05 0.00022045541 -0.00010753131 -409.44643 0 88000 -409.44643 -409.44643 3.6978933e-08 -2.1888901e-07 4.2246767e-07 -9.2641863e-08 -409.44643 0 88100 -409.44643 -409.44643 -5.1983048e-09 4.2518792e-08 -6.187374e-08 3.7600344e-09 -409.44643 0 88200 -409.44643 -409.44643 9.5606481e-09 1.7203158e-08 1.9234138e-09 9.5553728e-09 -409.44643 0 88252 -409.44643 -409.44643 -8.7291582e-10 -8.9142696e-10 8.0724671e-10 -2.5345672e-09 -409.44643 0 Loop time of 45.9116 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 = -409.439132657 -409.446428002 -409.446428002 Force two-norm initial, final = 1.48696 3.11703e-12 Force max component initial, final = 1.36261 2.15436e-12 Final line search alpha, max atom move = 1 2.15436e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.545 | 42.545 | 42.545 | 0.0 | 92.67 Neigh | 0.9561 | 0.9561 | 0.9561 | 0.0 | 2.08 Comm | 0.55217 | 0.55217 | 0.55217 | 0.0 | 1.20 Output | 0.020831 | 0.020831 | 0.020831 | 0.0 | 0.05 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.00 Other | | 1.835 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 88252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88252 -409.25618 -409.25618 359.11684 -350.03381 -337.13284 1764.5172 -409.25618 0 88300 -409.26431 -409.26431 207.71156 336.10056 110.6946 176.33952 -409.26431 0 88400 -409.26471 -409.26471 6.0831735 -0.70682907 4.1283086 14.828041 -409.26471 0 88500 -409.26472 -409.26472 -1.0063109 -1.8124526 3.6611316 -4.8676116 -409.26472 0 88600 -409.26472 -409.26472 -0.028621403 -0.083048242 -0.014858234 0.012042266 -409.26472 0 88700 -409.26472 -409.26472 -0.021946591 -0.03118309 -0.0099688024 -0.024687881 -409.26472 0 88800 -409.26472 -409.26472 -0.0033323343 0.0085337658 -0.010788631 -0.0077421374 -409.26472 0 88900 -409.26472 -409.26472 -0.00012216463 -0.00061804792 -0.0002447914 0.00049634544 -409.26472 0 89000 -409.26472 -409.26472 -0.00052078621 -0.0005072134 -0.00052644024 -0.000528705 -409.26472 0 89100 -409.26472 -409.26472 -5.1142819e-08 -5.3980747e-08 -7.1650643e-10 -9.8731205e-08 -409.26472 0 89198 -409.26472 -409.26472 8.4392678e-11 -1.322054e-09 8.325604e-09 -6.750372e-09 -409.26472 0 Loop time of 43.5591 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 = -409.256184042 -409.264715806 -409.264715806 Force two-norm initial, final = 1.63228 1.59003e-11 Force max component initial, final = 1.5006 7.08271e-12 Final line search alpha, max atom move = 1 7.08271e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.747 | 40.747 | 40.747 | 0.0 | 93.54 Neigh | 0.75349 | 0.75349 | 0.75349 | 0.0 | 1.73 Comm | 0.40647 | 0.40647 | 0.40647 | 0.0 | 0.93 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.01 Other | | 1.65 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 89198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89198 -409.07006 -409.07006 369.86104 -456.31908 -271.42418 1837.3264 -409.07006 0 89200 -409.07093 -409.07093 405.1719 629.33774 570.17396 16.004015 -409.07093 0 89300 -409.07893 -409.07893 5.8309528 58.413004 -78.536188 37.616042 -409.07893 0 89400 -409.07899 -409.07899 -0.90800165 -8.9579644 0.95367686 5.2802826 -409.07899 0 89500 -409.079 -409.079 -1.4612083 3.0924003 -0.80252486 -6.6735005 -409.079 0 89600 -409.079 -409.079 -0.024024274 -0.034158723 0.032048022 -0.06996212 -409.079 0 89700 -409.079 -409.079 -0.0055394787 -0.018074718 0.026259077 -0.024802795 -409.079 0 89706 -409.079 -409.079 -0.0076731939 -0.012721241 0.011491038 -0.021789379 -409.079 0 Loop time of 24.375 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 = -409.070057823 -409.078996914 -409.078996914 Force two-norm initial, final = 1.7039 2.49444e-05 Force max component initial, final = 1.56298 1.85314e-05 Final line search alpha, max atom move = 1 1.85314e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.77 | 21.77 | 21.77 | 0.0 | 89.31 Neigh | 1.243 | 1.243 | 1.243 | 0.0 | 5.10 Comm | 0.42506 | 0.42506 | 0.42506 | 0.0 | 1.74 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.9351 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 89706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89706 -408.88919 -408.88919 364.94713 -519.25455 -210.51146 1824.6074 -408.88919 0 89800 -408.89767 -408.89767 41.093844 -5.9799175 6.7611061 122.50034 -408.89767 0 89900 -408.89773 -408.89773 -2.8319332 -0.40205099 3.0866725 -11.180421 -408.89773 0 90000 -408.89773 -408.89773 1.5846417 2.7206413 2.1530638 -0.11977995 -408.89773 0 90100 -408.89774 -408.89774 0.72423338 1.8393039 2.2193068 -1.8859105 -408.89774 0 90200 -408.89774 -408.89774 0.0025095354 0.0063315864 -0.00027782193 0.0014748416 -408.89774 0 90300 -408.89774 -408.89774 0.00093257469 0.00085381173 0.00096592784 0.00097798449 -408.89774 0 90400 -408.89774 -408.89774 -3.5714443e-08 -9.6562436e-07 9.9223366e-08 7.5925767e-07 -408.89774 0 90500 -408.89774 -408.89774 7.1121575e-09 7.0886113e-09 -1.8054339e-09 1.6053295e-08 -408.89774 0 90572 -408.89774 -408.89774 9.113321e-09 3.3988012e-09 1.0739621e-08 1.320154e-08 -408.89774 0 Loop time of 40.1979 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 = -408.889186022 -408.897735324 -408.897735324 Force two-norm initial, final = 1.69852 1.6405e-11 Force max component initial, final = 1.55265 1.12315e-11 Final line search alpha, max atom move = 1 1.12315e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.946 | 36.946 | 36.946 | 0.0 | 91.91 Neigh | 1.1612 | 1.1612 | 1.1612 | 0.0 | 2.89 Comm | 0.56119 | 0.56119 | 0.56119 | 0.0 | 1.40 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.05 Modify | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.06 Other | | 1.486 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 90572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90572 -408.72031 -408.72031 344.08487 -537.54217 -162.70942 1732.5062 -408.72031 0 90600 -408.72732 -408.72732 4.0361743 155.43355 -176.57321 33.248175 -408.72732 0 90700 -408.72783 -408.72783 10.450056 9.5219885 15.729622 6.0985579 -408.72783 0 90800 -408.72784 -408.72784 -1.466321 -3.1847961 -5.465681 4.2515141 -408.72784 0 90900 -408.72784 -408.72784 1.847513 -0.092752067 1.5610024 4.0742887 -408.72784 0 91000 -408.72784 -408.72784 -0.33046377 -0.084724555 0.3383904 -1.2450572 -408.72784 0 91100 -408.72784 -408.72784 0.131673 0.090703684 0.12679324 0.17752208 -408.72784 0 91200 -408.72784 -408.72784 0.0017238121 0.034425794 0.009693205 -0.038947562 -408.72784 0 91300 -408.72784 -408.72784 -6.5335584e-07 -6.3121879e-05 8.7655707e-05 -2.6493896e-05 -408.72784 0 91400 -408.72784 -408.72784 3.5174321e-06 4.0534521e-06 3.413681e-06 3.0851633e-06 -408.72784 0 91500 -408.72784 -408.72784 -6.9682924e-08 -1.4353665e-07 -7.3499166e-09 -5.8162206e-08 -408.72784 0 91600 -408.72784 -408.72784 -5.9466277e-09 -1.9865206e-09 -8.6924342e-09 -7.1609285e-09 -408.72784 0 91685 -408.72784 -408.72784 6.6479084e-10 3.366461e-09 -1.5132416e-10 -1.2207643e-09 -408.72784 0 Loop time of 51.7446 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.720307533 -408.727838293 -408.727838293 Force two-norm initial, final = 1.61922 3.81144e-12 Force max component initial, final = 1.47475 2.86718e-12 Final line search alpha, max atom move = 1 2.86718e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.743 | 47.743 | 47.743 | 0.0 | 92.27 Neigh | 1.2488 | 1.2488 | 1.2488 | 0.0 | 2.41 Comm | 0.80501 | 0.80501 | 0.80501 | 0.0 | 1.56 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.023037 | 0.023037 | 0.023037 | 0.0 | 0.04 Other | | 1.924 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91685 -408.56848 -408.56848 313.34091 -519.08762 -122.75863 1581.869 -408.56848 0 91700 -408.57361 -408.57361 33.439651 -37.180683 45.294484 92.205152 -408.57361 0 91800 -408.5746 -408.5746 -1.2361164 7.3446527 -18.933201 7.8801987 -408.5746 0 91900 -408.57462 -408.57462 -5.116474 -0.55897158 -12.295239 -2.4952115 -408.57462 0 92000 -408.57462 -408.57462 0.19647792 0.44049011 0.1415845 0.0073591587 -408.57462 0 92100 -408.57462 -408.57462 0.017022092 0.012926063 0.01060538 0.027534833 -408.57462 0 92200 -408.57462 -408.57462 3.9017191e-05 0.00010821073 0.0002186326 -0.00020979176 -408.57462 0 92300 -408.57462 -408.57462 1.6649287e-06 -1.0865683e-05 1.8203397e-05 -2.3429272e-06 -408.57462 0 92400 -408.57462 -408.57462 2.4378014e-08 2.6528557e-07 3.0041001e-07 -4.9256154e-07 -408.57462 0 92500 -408.57462 -408.57462 -6.0685241e-08 -5.0030946e-08 -8.323961e-08 -4.8785167e-08 -408.57462 0 92534 -408.57462 -408.57462 -1.0576232e-08 -1.2504408e-08 -1.0103083e-08 -9.1212039e-09 -408.57462 0 Loop time of 39.2642 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 = -408.56848014 -408.574617286 -408.574617286 Force two-norm initial, final = 1.48286 1.70641e-11 Force max component initial, final = 1.34695 1.06527e-11 Final line search alpha, max atom move = 1 1.06527e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.314 | 36.314 | 36.314 | 0.0 | 92.49 Neigh | 0.90891 | 0.90891 | 0.90891 | 0.0 | 2.31 Comm | 0.43058 | 0.43058 | 0.43058 | 0.0 | 1.10 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0020115 | 0.0020115 | 0.0020115 | 0.0 | 0.01 Other | | 1.609 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 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 : 92534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92534 -408.43736 -408.43736 270.82856 -473.40505 -92.049192 1377.9399 -408.43736 0 92600 -408.44186 -408.44186 15.967895 -0.32468743 26.514026 21.714346 -408.44186 0 92700 -408.44196 -408.44196 1.5190522 -1.3819965 -0.32342471 6.2625778 -408.44196 0 92800 -408.44197 -408.44197 0.16943608 -0.17706272 0.011382562 0.67398839 -408.44197 0 92900 -408.44197 -408.44197 -0.030505534 -0.17849038 1.2968 -1.2098263 -408.44197 0 93000 -408.44197 -408.44197 -0.028092066 -0.0085730672 -0.050994466 -0.024708666 -408.44197 0 93100 -408.44197 -408.44197 5.1308632e-05 3.8853387e-05 0.00035266864 -0.00023759613 -408.44197 0 93200 -408.44197 -408.44197 -2.1165508e-05 -3.4079699e-06 -7.6079197e-05 1.5990642e-05 -408.44197 0 93300 -408.44197 -408.44197 1.090493e-07 -1.096381e-06 9.8320832e-07 4.4032064e-07 -408.44197 0 93352 -408.44197 -408.44197 3.155215e-08 3.3580565e-08 1.5784813e-08 4.5291072e-08 -408.44197 0 Loop time of 37.799 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 = -408.43736332 -408.441967234 -408.441967234 Force two-norm initial, final = 1.29605 5.61579e-11 Force max component initial, final = 1.17365 3.85719e-11 Final line search alpha, max atom move = 1 3.85719e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.931 | 34.931 | 34.931 | 0.0 | 92.41 Neigh | 0.82154 | 0.82154 | 0.82154 | 0.0 | 2.17 Comm | 0.49946 | 0.49946 | 0.49946 | 0.0 | 1.32 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.00 Other | | 1.544 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 66 Dangerous builds = 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 : 93352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93352 -408.32955 -408.32955 222.57336 -405.72314 -66.45299 1139.8962 -408.32955 0 93400 -408.33255 -408.33255 -8.9079016 40.346366 -66.095349 -0.97472202 -408.33255 0 93500 -408.33268 -408.33268 0.66544191 3.4042082 2.4849621 -3.8928445 -408.33268 0 93600 -408.33268 -408.33268 1.0427615 1.6307942 -0.66768598 2.1651763 -408.33268 0 93700 -408.33268 -408.33268 -0.094988792 0.064809308 -0.15031968 -0.199456 -408.33268 0 93800 -408.33268 -408.33268 4.9407633e-05 0.0010105735 0.00053003531 -0.0013923859 -408.33268 0 93900 -408.33268 -408.33268 1.714564e-08 4.6449906e-07 2.0132347e-07 -6.1438561e-07 -408.33268 0 94000 -408.33268 -408.33268 1.5633456e-08 2.7667716e-08 1.6416021e-08 2.8166305e-09 -408.33268 0 94004 -408.33268 -408.33268 9.0186297e-09 4.847802e-09 2.6881903e-08 -4.6738156e-09 -408.33268 0 Loop time of 30.1205 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 = -408.329553494 -408.332683161 -408.332683161 Force two-norm initial, final = 1.0753 2.67548e-11 Force max component initial, final = 0.97115 2.29061e-11 Final line search alpha, max atom move = 1 2.29061e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.889 | 27.889 | 27.889 | 0.0 | 92.59 Neigh | 0.8039 | 0.8039 | 0.8039 | 0.0 | 2.67 Comm | 0.41658 | 0.41658 | 0.41658 | 0.0 | 1.38 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.00 Other | | 1.009 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 64 Dangerous builds = 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 : 94004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94004 -408.2468 -408.2468 171.83058 -318.53706 -46.317887 880.34669 -408.2468 0 94100 -408.24864 -408.24864 8.7374355 3.6831982 12.306789 10.222319 -408.24864 0 94200 -408.24865 -408.24865 -1.396801 -1.4033928 -2.2812786 -0.50573175 -408.24865 0 94300 -408.24865 -408.24865 -0.088203122 0.53534898 -0.093924736 -0.70603361 -408.24865 0 94400 -408.24865 -408.24865 -0.1147959 -0.084525981 -0.084010687 -0.17585104 -408.24865 0 94460 -408.24865 -408.24865 -6.0431192e-06 -5.8862389e-06 5.734246e-05 -6.9585579e-05 -408.24865 0 Loop time of 21.4319 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 = -408.246798188 -408.248653344 -408.248653344 Force two-norm initial, final = 0.831468 2.32139e-07 Force max component initial, final = 0.750187 5.92936e-08 Final line search alpha, max atom move = 1 5.92936e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.74 | 19.74 | 19.74 | 0.0 | 92.11 Neigh | 0.65843 | 0.65843 | 0.65843 | 0.0 | 3.07 Comm | 0.40865 | 0.40865 | 0.40865 | 0.0 | 1.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.00 Other | | 0.6232 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94460 -408.19023 -408.19023 114.66712 -224.28621 -31.072072 599.35965 -408.19023 0 94500 -408.19106 -408.19106 -26.936807 -15.373769 -68.852017 3.4153652 -408.19106 0 94600 -408.19111 -408.19111 -2.0912827 -0.56954288 -1.7060232 -3.9982821 -408.19111 0 94700 -408.19111 -408.19111 0.46611608 0.78572237 0.1043729 0.50825296 -408.19111 0 94800 -408.19111 -408.19111 0.20279404 -0.017604252 0.13883485 0.48715153 -408.19111 0 94900 -408.19111 -408.19111 -0.013184866 0.051314714 -0.06254184 -0.028327472 -408.19111 0 94909 -408.19111 -408.19111 0.00051732374 -0.02382209 0.025863833 -0.00048977225 -408.19111 0 Loop time of 20.8678 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 = -408.190231806 -408.191106054 -408.191106054 Force two-norm initial, final = 0.568486 3.15286e-05 Force max component initial, final = 0.510832 2.20455e-05 Final line search alpha, max atom move = 1 2.20455e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.174 | 19.174 | 19.174 | 0.0 | 91.88 Neigh | 0.50711 | 0.50711 | 0.50711 | 0.0 | 2.43 Comm | 0.48018 | 0.48018 | 0.48018 | 0.0 | 2.30 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.01 Other | | 0.7054 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 94909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94909 -408.16054 -408.16054 61.56672 -116.59429 -15.691219 316.98567 -408.16054 0 95000 -408.1608 -408.1608 0.98008977 -1.1572789 -0.96435624 5.0619045 -408.1608 0 95100 -408.1608 -408.1608 -0.45931038 0.87931176 -2.0366744 -0.22056847 -408.1608 0 95200 -408.1608 -408.1608 -0.14509179 0.41315627 -0.14079459 -0.70763707 -408.1608 0 95300 -408.1608 -408.1608 -0.040337871 -0.071999383 -0.00018577684 -0.048828453 -408.1608 0 95333 -408.1608 -408.1608 0.00029268563 0.0016560178 0.0085045452 -0.0092825061 -408.1608 0 Loop time of 19.4807 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 = -408.160543194 -408.160796739 -408.160796739 Force two-norm initial, final = 0.300428 1.0987e-05 Force max component initial, final = 0.270198 7.91221e-06 Final line search alpha, max atom move = 1 7.91221e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 93.16 Neigh | 0.23946 | 0.23946 | 0.23946 | 0.0 | 1.23 Comm | 0.32798 | 0.32798 | 0.32798 | 0.0 | 1.68 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.11 Other | | 0.7434 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 95333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95333 -408.15805 -408.15805 5.5815063 -8.9243148 -2.9064547 28.575289 -408.15805 0 95400 -408.15807 -408.15807 -0.36586893 0.043345227 0.50726419 -1.6482162 -408.15807 0 95500 -408.15807 -408.15807 -0.74929059 -0.68889694 -0.85314443 -0.70583039 -408.15807 0 95600 -408.15807 -408.15807 -0.0085188507 0.32039213 0.077906243 -0.42385492 -408.15807 0 95700 -408.15807 -408.15807 -0.025215224 0.010314646 0.027418239 -0.11337856 -408.15807 0 95800 -408.15807 -408.15807 -0.020522891 -0.017769908 -0.050947102 0.007148338 -408.15807 0 95900 -408.15807 -408.15807 -0.0032204062 -0.0037579159 -0.0013046856 -0.004598617 -408.15807 0 96000 -408.15807 -408.15807 -0.00036830682 5.3229625e-05 -0.00087947736 -0.00027867272 -408.15807 0 96100 -408.15807 -408.15807 1.2631156e-07 1.3512596e-07 1.3340929e-07 1.1039944e-07 -408.15807 0 96126 -408.15807 -408.15807 8.701383e-09 2.1249618e-08 1.5177857e-09 3.3367456e-09 -408.15807 0 Loop time of 36.0284 on 1 procs for 793 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 = -408.15805105 -408.1580686 -408.1580686 Force two-norm initial, final = 0.0339417 8.81745e-11 Force max component initial, final = 0.024359 2.13656e-11 Final line search alpha, max atom move = 1 2.13656e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.313 | 34.313 | 34.313 | 0.0 | 95.24 Neigh | 0.072775 | 0.072775 | 0.072775 | 0.0 | 0.20 Comm | 0.37156 | 0.37156 | 0.37156 | 0.0 | 1.03 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.01 Other | | 1.269 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96126 -408.18279 -408.18279 -48.032899 99.147772 11.323314 -254.56978 -408.18279 0 96200 -408.18296 -408.18296 0.2149346 -1.559718 -3.1796114 5.3841333 -408.18296 0 96300 -408.18296 -408.18296 1.0098393 -1.7814016 2.1460969 2.6648227 -408.18296 0 96400 -408.18296 -408.18296 -0.67934535 -0.56063863 0.14481924 -1.6222166 -408.18296 0 96500 -408.18296 -408.18296 0.015122189 -0.083057305 0.044659008 0.083764865 -408.18296 0 96600 -408.18296 -408.18296 -0.00011430937 -9.1265472e-05 -0.00013700489 -0.00011465774 -408.18296 0 96700 -408.18296 -408.18296 -2.7149131e-06 1.2803905e-06 -3.4955383e-06 -5.9295914e-06 -408.18296 0 96800 -408.18296 -408.18296 9.2085511e-08 1.5004837e-07 -2.500997e-09 1.2870916e-07 -408.18296 0 96835 -408.18296 -408.18296 1.1301814e-08 1.8289347e-08 5.0376798e-09 1.0578416e-08 -408.18296 0 Loop time of 32.4046 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 = -408.182790012 -408.182963986 -408.182963986 Force two-norm initial, final = 0.243232 2.53754e-11 Force max component initial, final = 0.217009 1.55895e-11 Final line search alpha, max atom move = 1 1.55895e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.632 | 30.632 | 30.632 | 0.0 | 94.53 Neigh | 0.27989 | 0.27989 | 0.27989 | 0.0 | 0.86 Comm | 0.35756 | 0.35756 | 0.35756 | 0.0 | 1.10 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.00 Other | | 1.133 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 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 : 96835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96835 -408.23448 -408.23448 -102.74427 199.81179 24.64468 -532.68927 -408.23448 0 96900 -408.23515 -408.23515 21.900582 5.5379235 33.077096 27.086728 -408.23515 0 97000 -408.23519 -408.23519 -3.7151575 -3.0941765 -0.26537503 -7.785921 -408.23519 0 97100 -408.23519 -408.23519 0.70179533 3.356624 -1.8342121 0.5829741 -408.23519 0 97200 -408.23519 -408.23519 0.44727865 0.03798714 0.69072751 0.61312129 -408.23519 0 97300 -408.23519 -408.23519 -0.0064903901 -0.0076048998 0.0090596703 -0.020925941 -408.23519 0 97400 -408.23519 -408.23519 0.0080423771 0.0069557931 0.011663703 0.0055076349 -408.23519 0 97408 -408.23519 -408.23519 0.0028665215 0.0028499545 0.0045314101 0.0012181999 -408.23519 0 Loop time of 26.8446 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.234477949 -408.23518767 -408.23518767 Force two-norm initial, final = 0.505125 5.04735e-06 Force max component initial, final = 0.454071 3.86233e-06 Final line search alpha, max atom move = 1 3.86233e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.5 | 24.5 | 24.5 | 0.0 | 91.27 Neigh | 0.89983 | 0.89983 | 0.89983 | 0.0 | 3.35 Comm | 0.43942 | 0.43942 | 0.43942 | 0.0 | 1.64 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.08 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.00 Other | | 0.9834 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 76 Dangerous builds = 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 : 97408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97408 -408.31249 -408.31249 -154.70615 291.58754 40.319009 -796.025 -408.31249 0 97500 -408.31406 -408.31406 2.5727238 0.99276849 -27.235652 33.961055 -408.31406 0 97600 -408.31408 -408.31408 -0.024651313 -3.1200489 -5.1852228 8.2313178 -408.31408 0 97700 -408.31409 -408.31409 1.6488374 0.95947223 1.5934489 2.3935909 -408.31409 0 97800 -408.31409 -408.31409 0.14534691 0.14159158 0.053308052 0.24114109 -408.31409 0 97900 -408.31409 -408.31409 0.0055214958 0.0047204378 0.0048786775 0.0069653721 -408.31409 0 98000 -408.31409 -408.31409 0.00049705255 0.00046499062 0.00075166619 0.00027450085 -408.31409 0 98074 -408.31409 -408.31409 8.2444264e-05 0.00012672996 -0.00015272515 0.00027332799 -408.31409 0 Loop time of 30.8747 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 = -408.312494101 -408.314086137 -408.314086137 Force two-norm initial, final = 0.752705 3.00115e-07 Force max component initial, final = 0.678468 2.32976e-07 Final line search alpha, max atom move = 1 2.32976e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.53 | 28.53 | 28.53 | 0.0 | 92.41 Neigh | 0.81767 | 0.81767 | 0.81767 | 0.0 | 2.65 Comm | 0.4354 | 0.4354 | 0.4354 | 0.0 | 1.41 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.00 Other | | 1.09 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 70 Dangerous builds = 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 : 98074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98074 -408.41581 -408.41581 -204.16462 370.81043 58.367079 -1041.6714 -408.41581 0 98100 -408.4182 -408.4182 -53.401942 24.18259 -134.41137 -49.977049 -408.4182 0 98200 -408.41856 -408.41856 -5.9613379 -19.843368 -9.95524 11.914594 -408.41856 0 98300 -408.41857 -408.41857 -1.2725022 1.0603001 -2.9115539 -1.9662528 -408.41857 0 98400 -408.41857 -408.41857 0.13962547 2.2992834 -0.93980496 -0.94060198 -408.41857 0 98500 -408.41857 -408.41857 -0.025445337 -0.1011885 0.010185382 0.014667103 -408.41857 0 98600 -408.41857 -408.41857 8.2698507e-06 4.4750027e-08 2.0428967e-05 4.3358349e-06 -408.41857 0 98700 -408.41857 -408.41857 -8.9262997e-07 -4.7111193e-07 -7.7927995e-07 -1.427498e-06 -408.41857 0 98800 -408.41857 -408.41857 -2.3335884e-10 -1.2082503e-08 7.7931777e-09 3.5892493e-09 -408.41857 0 98812 -408.41857 -408.41857 -1.5074028e-09 -3.5393521e-09 3.399045e-09 -4.3819015e-09 -408.41857 0 Loop time of 34.4256 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 = -408.415813886 -408.418572853 -408.418572853 Force two-norm initial, final = 0.982136 1.29668e-11 Force max component initial, final = 0.887694 3.73448e-12 Final line search alpha, max atom move = 1 3.73448e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.731 | 31.731 | 31.731 | 0.0 | 92.17 Neigh | 0.93785 | 0.93785 | 0.93785 | 0.0 | 2.72 Comm | 0.51907 | 0.51907 | 0.51907 | 0.0 | 1.51 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.01 Other | | 1.236 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 98812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98812 -408.54277 -408.54277 -251.90249 429.04977 80.040322 -1264.7976 -408.54277 0 98900 -408.54683 -408.54683 31.336409 109.55647 -7.9902051 -7.557043 -408.54683 0 99000 -408.5469 -408.5469 5.1959223 4.993801 1.9984398 8.5955262 -408.5469 0 99100 -408.54691 -408.54691 0.81322267 1.215194 -0.63286535 1.8573393 -408.54691 0 99200 -408.54691 -408.54691 -0.0098038456 0.006311456 0.13168341 -0.1674064 -408.54691 0 99300 -408.54691 -408.54691 0.018165185 0.011921327 0.02407143 0.018502798 -408.54691 0 99400 -408.54691 -408.54691 0.00031431414 0.00032722051 -0.00015236864 0.00076809056 -408.54691 0 99439 -408.54691 -408.54691 -0.00023763799 -0.0002671397 0.00031099417 -0.00075676844 -408.54691 0 Loop time of 29.4284 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 = -408.542774233 -408.546906055 -408.546906055 Force two-norm initial, final = 1.18715 7.35555e-07 Force max component initial, final = 1.07761 6.44837e-07 Final line search alpha, max atom move = 1 6.44837e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.081 | 27.081 | 27.081 | 0.0 | 92.02 Neigh | 1.044 | 1.044 | 1.044 | 0.0 | 3.55 Comm | 0.37303 | 0.37303 | 0.37303 | 0.0 | 1.27 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.00 Other | | 0.9286 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 Neighbor list builds = 90 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99439 -408.69098 -408.69098 -286.63065 477.42501 108.4225 -1445.7395 -408.69098 0 99500 -408.69622 -408.69622 -6.238461 -66.682994 32.100332 15.867279 -408.69622 0 99600 -408.69652 -408.69652 -2.8222853 -11.514742 -2.5473542 5.5952406 -408.69652 0 99700 -408.69652 -408.69652 -0.3165787 1.705549 -1.9057239 -0.7495612 -408.69652 0 99800 -408.69653 -408.69653 0.35864998 0.38583974 0.42241556 0.26769463 -408.69653 0 99900 -408.69653 -408.69653 0.0070290596 0.015731147 0.030370271 -0.025014239 -408.69653 0 100000 -408.69653 -408.69653 0.00020657241 -0.0015408654 0.00038679469 0.0017737879 -408.69653 0 100073 -408.69653 -408.69653 -1.6985247e-05 3.7225861e-06 -2.7193814e-05 -2.7484511e-05 -408.69653 0 Loop time of 29.5292 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.690975675 -408.696525777 -408.696525777 Force two-norm initial, final = 1.35522 1.25738e-07 Force max component initial, final = 1.23146 3.58574e-08 Final line search alpha, max atom move = 1 3.58574e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.208 | 27.208 | 27.208 | 0.0 | 92.14 Neigh | 0.94819 | 0.94819 | 0.94819 | 0.0 | 3.21 Comm | 0.34785 | 0.34785 | 0.34785 | 0.0 | 1.18 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.00 Other | | 1.024 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 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 : 100073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100073 -408.85685 -408.85685 -316.54858 495.97632 143.70829 -1589.3304 -408.85685 0 100100 -408.86277 -408.86277 131.53569 240.51002 -61.678207 215.77527 -408.86277 0 100200 -408.86369 -408.86369 50.047495 5.7257693 117.95236 26.464355 -408.86369 0 100300 -408.86372 -408.86372 -0.83895999 -0.029573592 -1.9928081 -0.49449825 -408.86372 0 100400 -408.86372 -408.86372 0.20175109 -0.61163032 -1.270434 2.4873176 -408.86372 0 100500 -408.86372 -408.86372 0.080916008 0.094356361 -0.070230242 0.2186219 -408.86372 0 100600 -408.86372 -408.86372 0.00083015674 0.0010564999 -0.0039984138 0.0054323841 -408.86372 0 100700 -408.86372 -408.86372 -1.9561031e-05 -3.6012318e-05 -1.7784817e-05 -4.8859584e-06 -408.86372 0 100800 -408.86372 -408.86372 2.7006084e-06 2.5274183e-06 2.7410803e-06 2.8333267e-06 -408.86372 0 100900 -408.86372 -408.86372 9.2599329e-09 1.589497e-08 -4.8861191e-10 1.2373441e-08 -408.86372 0 101000 -408.86372 -408.86372 2.6685703e-09 8.4833833e-09 -6.3469352e-09 5.8692627e-09 -408.86372 0 101006 -408.86372 -408.86372 7.7135811e-10 1.2640594e-09 4.8826707e-10 5.617478e-10 -408.86372 0 Loop time of 43.144 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.856846059 -408.863721601 -408.863721601 Force two-norm initial, final = 1.48465 2.30842e-12 Force max component initial, final = 1.35337 1.07581e-12 Final line search alpha, max atom move = 1 1.07581e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.888 | 39.888 | 39.888 | 0.0 | 92.45 Neigh | 1.1137 | 1.1137 | 1.1137 | 0.0 | 2.58 Comm | 0.58029 | 0.58029 | 0.58029 | 0.0 | 1.35 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.05 Modify | 0.0021124 | 0.0021124 | 0.0021124 | 0.0 | 0.00 Other | | 1.539 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 101006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101006 -409.03555 -409.03555 -335.91963 484.96024 186.48263 -1679.2018 -409.03555 0 101100 -409.04324 -409.04324 -62.096176 -90.377575 -27.273809 -68.637144 -409.04324 0 101200 -409.04344 -409.04344 0.59807127 -0.28584348 0.38739174 1.6926656 -409.04344 0 101300 -409.04344 -409.04344 -0.96094259 2.7791862 -2.9935623 -2.6684517 -409.04344 0 101400 -409.04344 -409.04344 0.44526371 0.41137259 0.49573621 0.42868233 -409.04344 0 101500 -409.04344 -409.04344 0.00021640067 -0.024872611 0.023254624 0.0022671899 -409.04344 0 101600 -409.04344 -409.04344 -5.5112268e-05 0.0002677353 8.7813497e-05 -0.0005208856 -409.04344 0 101627 -409.04344 -409.04344 1.5663071e-05 0.00014463419 -3.986461e-05 -5.7780368e-05 -409.04344 0 Loop time of 29.3671 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 = -409.035545534 -409.04344046 -409.04344046 Force two-norm initial, final = 1.56287 2.71654e-07 Force max component initial, final = 1.42946 1.23053e-07 Final line search alpha, max atom move = 1 1.23053e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.59 | 26.59 | 26.59 | 0.0 | 90.54 Neigh | 1.3386 | 1.3386 | 1.3386 | 0.0 | 4.56 Comm | 0.36766 | 0.36766 | 0.36766 | 0.0 | 1.25 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.00 Other | | 1.069 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 101627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101627 -409.22071 -409.22071 -344.07894 433.75177 237.95189 -1703.9405 -409.22071 0 101700 -409.22887 -409.22887 -31.420381 -176.86682 -26.183155 108.78883 -409.22887 0 101800 -409.2291 -409.2291 -10.118463 19.587602 -31.066506 -18.876486 -409.2291 0 101900 -409.2291 -409.2291 0.021502001 0.21437202 -0.16688193 0.017015913 -409.2291 0 102000 -409.2291 -409.2291 -0.00063440083 0.2730341 -0.26940977 -0.0055275261 -409.2291 0 102100 -409.2291 -409.2291 -6.8355328e-05 -8.5335351e-06 -0.00043623765 0.0002397052 -409.2291 0 102101 -409.2291 -409.2291 3.5355586e-05 9.0000904e-05 0.00081324507 -0.00079717922 -409.2291 0 Loop time of 22.3889 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 = -409.220713699 -409.229098552 -409.229098552 Force two-norm initial, final = 1.57924 1.15617e-06 Force max component initial, final = 1.45005 6.9186e-07 Final line search alpha, max atom move = 1 6.9186e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.988 | 19.988 | 19.988 | 0.0 | 89.28 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 4.72 Comm | 0.39837 | 0.39837 | 0.39837 | 0.0 | 1.78 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.041762 | 0.041762 | 0.041762 | 0.0 | 0.19 Other | | 0.9032 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 102101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102101 -409.40435 -409.40435 -336.49179 346.13516 299.56105 -1655.1716 -409.40435 0 102200 -409.41248 -409.41248 -11.905983 -3.327021 4.4412135 -36.832142 -409.41248 0 102300 -409.41252 -409.41252 -0.078522023 0.11515475 -0.18741675 -0.16330406 -409.41252 0 102400 -409.41252 -409.41252 0.69663455 1.3163508 -0.13695128 0.9105041 -409.41252 0 102500 -409.41252 -409.41252 -0.13910561 -0.14291848 -0.17960479 -0.094793544 -409.41252 0 102600 -409.41252 -409.41252 9.3157792e-05 -0.00029334712 0.00072694673 -0.00015412623 -409.41252 0 102700 -409.41252 -409.41252 -1.6323248e-05 0.00015601966 -4.2663892e-05 -0.00016232552 -409.41252 0 102800 -409.41252 -409.41252 -8.0337087e-08 -8.8368981e-09 -1.1342674e-06 9.0209302e-07 -409.41252 0 102862 -409.41252 -409.41252 7.57788e-09 6.7542618e-08 -1.2255439e-07 7.7745414e-08 -409.41252 0 Loop time of 35.0997 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 = -409.40435399 -409.412517335 -409.412517335 Force two-norm initial, final = 1.53004 1.8687e-10 Force max component initial, final = 1.4081 1.04226e-10 Final line search alpha, max atom move = 1 1.04226e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.35 | 32.35 | 32.35 | 0.0 | 92.17 Neigh | 0.94326 | 0.94326 | 0.94326 | 0.0 | 2.69 Comm | 0.58895 | 0.58895 | 0.58895 | 0.0 | 1.68 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.11 Other | | 1.179 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102862 -409.57714 -409.57714 -315.71461 218.22183 367.0995 -1532.4652 -409.57714 0 102900 -409.58365 -409.58365 -32.258024 44.925278 -36.982153 -104.7172 -409.58365 0 103000 -409.58431 -409.58431 2.440652 8.406754 -2.1000514 1.0152535 -409.58431 0 103100 -409.58432 -409.58432 2.0633836 2.8511483 -0.72670267 4.0657053 -409.58432 0 103200 -409.58432 -409.58432 0.027294665 -0.28342719 1.5573295 -1.1920183 -409.58432 0 103300 -409.58432 -409.58432 0.19590728 -0.1436335 0.53173146 0.19962389 -409.58432 0 103400 -409.58432 -409.58432 0.028702885 0.062002913 0.0239978 0.00010794347 -409.58432 0 103500 -409.58432 -409.58432 0.00045601619 -0.00015864302 0.00034387635 0.0011828153 -409.58432 0 103600 -409.58432 -409.58432 3.1523776e-07 6.2935681e-05 -3.1276003e-05 -3.0713964e-05 -409.58432 0 103610 -409.58432 -409.58432 4.5183405e-07 7.7391895e-06 -6.6472017e-06 2.6351433e-07 -409.58432 0 Loop time of 34.9707 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577141394 -409.584323606 -409.584323606 Force two-norm initial, final = 1.41798 2.14549e-08 Force max component initial, final = 1.30332 6.57908e-09 Final line search alpha, max atom move = 1 6.57908e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.04 | 32.04 | 32.04 | 0.0 | 91.62 Neigh | 1.1771 | 1.1771 | 1.1771 | 0.0 | 3.37 Comm | 0.43607 | 0.43607 | 0.43607 | 0.0 | 1.25 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.00 Other | | 1.315 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 103610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103610 -409.72922 -409.72922 -272.9681 61.226152 441.72741 -1321.8579 -409.72922 0 103700 -409.73469 -409.73469 -7.97306 -18.821841 4.6250574 -9.7223959 -409.73469 0 103800 -409.73474 -409.73474 -2.0942467 3.4680659 -3.6927749 -6.058031 -409.73474 0 103900 -409.73474 -409.73474 -2.3360592 3.668822 -8.1951753 -2.4818244 -409.73474 0 104000 -409.73474 -409.73474 -0.14351236 -0.092936988 0.11119759 -0.44879767 -409.73474 0 104100 -409.73474 -409.73474 -0.028752729 -0.066020752 -0.044899754 0.024662319 -409.73474 0 104200 -409.73474 -409.73474 0.00050661873 0.00073291447 0.00089291284 -0.00010597113 -409.73474 0 104300 -409.73474 -409.73474 -0.00013491045 0.00043653163 -0.0012117156 0.00037045264 -409.73474 0 104400 -409.73474 -409.73474 -2.3875298e-06 3.4478668e-08 1.8673324e-06 -9.0644006e-06 -409.73474 0 104432 -409.73474 -409.73474 -2.3545479e-07 -4.7306987e-07 2.1520241e-08 -2.5481475e-07 -409.73474 0 Loop time of 38.0646 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 = -409.729221691 -409.734740752 -409.734740752 Force two-norm initial, final = 1.24283 6.62764e-10 Force max component initial, final = 1.1239 4.02099e-10 Final line search alpha, max atom move = 1 4.02099e-10 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.935 | 34.935 | 34.935 | 0.0 | 91.78 Neigh | 1.0516 | 1.0516 | 1.0516 | 0.0 | 2.76 Comm | 0.6745 | 0.6745 | 0.6745 | 0.0 | 1.77 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.06 Other | | 1.381 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 94 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104432 -409.8514 -409.8514 -225.66871 -135.9714 514.01915 -1055.0539 -409.8514 0 104500 -409.85483 -409.85483 -24.773292 -36.759858 9.2686868 -46.828704 -409.85483 0 104600 -409.85499 -409.85499 -0.48160061 5.521324 -3.5229512 -3.4431746 -409.85499 0 104700 -409.855 -409.855 -0.0019513872 -0.0054182546 -0.43848587 0.43804996 -409.855 0 104800 -409.855 -409.855 -1.153244 -0.40702654 -1.088335 -1.9643704 -409.855 0 104900 -409.855 -409.855 -0.0069980652 -0.010641403 -0.0076135722 -0.0027392208 -409.855 0 105000 -409.855 -409.855 -3.4952368e-05 5.5842378e-05 0.00034874648 -0.00050944596 -409.855 0 105100 -409.855 -409.855 -2.0969095e-05 0.00018280817 4.4334678e-06 -0.00025014892 -409.855 0 105120 -409.855 -409.855 -0.00016476553 -0.00011472681 -0.00025802442 -0.00012154536 -409.855 0 Loop time of 32.3675 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851403057 -409.855000596 -409.855000596 Force two-norm initial, final = 1.04746 2.64821e-07 Force max component initial, final = 0.89685 2.19244e-07 Final line search alpha, max atom move = 1 2.19244e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.642 | 29.642 | 29.642 | 0.0 | 91.58 Neigh | 1.1397 | 1.1397 | 1.1397 | 0.0 | 3.52 Comm | 0.50618 | 0.50618 | 0.50618 | 0.0 | 1.56 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.017984 | 0.017984 | 0.017984 | 0.0 | 0.06 Other | | 1.061 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105120 -409.93709 -409.93709 -154.88127 -319.57025 580.28525 -725.35881 -409.93709 0 105200 -409.93885 -409.93885 9.1175803 -48.409367 5.2761266 70.485981 -409.93885 0 105300 -409.93892 -409.93892 1.1506532 0.67974986 -0.062370402 2.8345801 -409.93892 0 105400 -409.93892 -409.93892 -1.2198603 -0.86653371 -1.0771281 -1.7159192 -409.93892 0 105500 -409.93892 -409.93892 -0.10405854 -0.034699697 -0.2450372 -0.032438736 -409.93892 0 105600 -409.93892 -409.93892 -0.024750915 -0.034127545 -0.0016757942 -0.038449407 -409.93892 0 105700 -409.93892 -409.93892 -1.566203e-06 1.5878618e-06 4.4432846e-06 -1.0729755e-05 -409.93892 0 105800 -409.93892 -409.93892 -5.6195467e-07 -2.2273281e-06 1.374771e-06 -8.3330688e-07 -409.93892 0 105900 -409.93892 -409.93892 2.6135879e-08 3.0969033e-08 3.6546376e-08 1.0892228e-08 -409.93892 0 105985 -409.93892 -409.93892 1.1776684e-09 -1.2252316e-10 1.201925e-09 2.4536034e-09 -409.93892 0 Loop time of 40.1453 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 = -409.937089228 -409.938918317 -409.938918317 Force two-norm initial, final = 0.860663 2.94281e-12 Force max component initial, final = 0.616483 2.08563e-12 Final line search alpha, max atom move = 1 2.08563e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.094 | 37.094 | 37.094 | 0.0 | 92.40 Neigh | 1.0708 | 1.0708 | 1.0708 | 0.0 | 2.67 Comm | 0.49158 | 0.49158 | 0.49158 | 0.0 | 1.22 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.01 Other | | 1.487 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 105985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105985 -409.98367 -409.98367 -85.167548 -489.93607 629.39453 -394.9611 -409.98367 0 106000 -409.98424 -409.98424 -29.678017 -33.820426 -17.105421 -38.108205 -409.98424 0 106100 -409.98434 -409.98434 1.7323189 0.21534428 2.8139767 2.1676357 -409.98434 0 106200 -409.98434 -409.98434 -1.3729219 -2.3049213 -2.6849686 0.87112411 -409.98434 0 106300 -409.98435 -409.98435 -0.39153659 -1.3517539 -1.9262291 2.1033733 -409.98435 0 106400 -409.98435 -409.98435 -0.064488827 -0.22175533 -0.25759784 0.2858867 -409.98435 0 106500 -409.98435 -409.98435 -0.0063537051 -0.010187898 -0.0030776904 -0.0057955272 -409.98435 0 106600 -409.98435 -409.98435 -2.0693477e-05 -0.00018523275 0.00029326206 -0.00017010974 -409.98435 0 106700 -409.98435 -409.98435 3.2140488e-05 3.513067e-05 3.4154874e-05 2.713592e-05 -409.98435 0 106800 -409.98435 -409.98435 9.5430421e-09 -5.685793e-09 1.9553041e-08 1.4761878e-08 -409.98435 0 106862 -409.98435 -409.98435 -5.5625664e-09 -7.203636e-09 -7.4826693e-10 -8.7357962e-09 -409.98435 0 Loop time of 40.237 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 = -409.983670793 -409.984345094 -409.984345094 Force two-norm initial, final = 0.765135 1.17991e-11 Force max component initial, final = 0.53486 7.42429e-12 Final line search alpha, max atom move = 1 7.42429e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.585 | 37.585 | 37.585 | 0.0 | 93.41 Neigh | 0.66296 | 0.66296 | 0.66296 | 0.0 | 1.65 Comm | 0.59029 | 0.59029 | 0.59029 | 0.0 | 1.47 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0020261 | 0.0020261 | 0.0020261 | 0.0 | 0.01 Other | | 1.396 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 106862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106862 -409.99344 -409.99344 -15.591065 -626.74958 655.76534 -75.788946 -409.99344 0 106900 -409.99367 -409.99367 -7.4559368 2.1735382 -16.169678 -8.3716706 -409.99367 0 107000 -409.99368 -409.99368 -0.69237622 -0.8039225 -0.07364618 -1.19956 -409.99368 0 107100 -409.99368 -409.99368 0.23811711 0.48102877 -0.40927583 0.64259839 -409.99368 0 107200 -409.99368 -409.99368 -0.00013028826 0.025001416 -0.0062531519 -0.019139129 -409.99368 0 107300 -409.99368 -409.99368 1.4003144e-08 1.3473007e-06 -6.7019792e-06 5.396688e-06 -409.99368 0 107368 -409.99368 -409.99368 7.003067e-08 -3.7447559e-07 4.4334628e-07 1.4122131e-07 -409.99368 0 Loop time of 23.1289 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 = -409.993440807 -409.993675664 -409.993675664 Force two-norm initial, final = 0.774195 5.44992e-10 Force max component initial, final = 0.557235 3.76591e-10 Final line search alpha, max atom move = 1 3.76591e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.612 | 21.612 | 21.612 | 0.0 | 93.44 Neigh | 0.28671 | 0.28671 | 0.28671 | 0.0 | 1.24 Comm | 0.36009 | 0.36009 | 0.36009 | 0.0 | 1.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.01 Other | | 0.8685 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 107368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107368 -409.96751 -409.96751 48.972168 -4.4625376 -76.058615 227.43766 -409.96751 0 107400 -409.96767 -409.96767 3.511685 -6.1389027 30.274755 -13.600797 -409.96767 0 107500 -409.96768 -409.96768 0.037514268 -0.14443632 -0.29885009 0.55582921 -409.96768 0 107600 -409.96768 -409.96768 -0.13845891 -0.1506229 -0.077790712 -0.18696312 -409.96768 0 107700 -409.96768 -409.96768 -0.0025332303 -0.01365384 -0.010968654 0.017022804 -409.96768 0 107800 -409.96768 -409.96768 0.00013733738 0.00010078383 1.8224603e-06 0.00030940584 -409.96768 0 107900 -409.96768 -409.96768 -2.0440561e-08 9.8659655e-08 1.3381504e-09 -1.6131949e-07 -409.96768 0 108000 -409.96768 -409.96768 -1.3941334e-09 -3.0171306e-09 -2.4000665e-09 1.2347969e-09 -409.96768 0 108015 -409.96768 -409.96768 8.4509922e-09 4.773743e-09 1.3954834e-08 6.6243995e-09 -409.96768 0 Loop time of 29.4787 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 = -409.967507399 -409.967677391 -409.967677391 Force two-norm initial, final = 0.21411 1.40955e-11 Force max component initial, final = 0.193262 1.18589e-11 Final line search alpha, max atom move = 1 1.18589e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.82 | 27.82 | 27.82 | 0.0 | 94.37 Neigh | 0.23926 | 0.23926 | 0.23926 | 0.0 | 0.81 Comm | 0.30123 | 0.30123 | 0.30123 | 0.0 | 1.02 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.00 Other | | 1.117 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 108015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108015 -409.94134 -409.94134 47.429035 -711.4033 625.74835 227.94206 -409.94134 0 108100 -409.94172 -409.94172 -2.3578422 -5.4828503 0.91393176 -2.5046081 -409.94172 0 108200 -409.94172 -409.94172 0.085268464 -1.616882 0.04831368 1.8243737 -409.94172 0 108300 -409.94172 -409.94172 -0.89429725 -2.0564589 -0.11876454 -0.50766835 -409.94172 0 108400 -409.94172 -409.94172 -0.14869092 -0.21741861 -0.15503329 -0.073620863 -409.94172 0 108500 -409.94172 -409.94172 -0.0010345631 -0.0012499716 -0.00092324 -0.00093047768 -409.94172 0 108600 -409.94172 -409.94172 -7.0460911e-06 -8.4679781e-06 -6.5309781e-06 -6.1393171e-06 -409.94172 0 108700 -409.94172 -409.94172 -6.367034e-08 -8.4201815e-08 -6.6794131e-08 -4.0015075e-08 -409.94172 0 108762 -409.94172 -409.94172 3.6676397e-08 4.9048257e-08 3.6308996e-10 6.0617844e-08 -409.94172 0 Loop time of 34.2641 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 = -409.941335554 -409.941723991 -409.941723991 Force two-norm initial, final = 0.830935 6.79627e-11 Force max component initial, final = 0.604528 5.15086e-11 Final line search alpha, max atom move = 1 5.15086e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.167 | 32.167 | 32.167 | 0.0 | 93.88 Neigh | 0.3446 | 0.3446 | 0.3446 | 0.0 | 1.01 Comm | 0.39484 | 0.39484 | 0.39484 | 0.0 | 1.15 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.01 Other | | 1.355 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 108762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108762 -409.89473 -409.89473 88.005722 -742.88741 595.58664 411.31793 -409.89473 0 108800 -409.89543 -409.89543 -29.42521 -37.522562 -26.482431 -24.270636 -409.89543 0 108900 -409.89546 -409.89546 3.6404183 4.1129367 2.7047121 4.1036061 -409.89546 0 109000 -409.89546 -409.89546 -1.1443534 -0.71752335 -1.6125622 -1.1029747 -409.89546 0 109100 -409.89546 -409.89546 -0.16740954 -0.27349413 0.063164198 -0.29189869 -409.89546 0 109200 -409.89546 -409.89546 0.00053477329 0.026274769 -0.030013382 0.0053429328 -409.89546 0 109300 -409.89546 -409.89546 1.0977052e-05 9.7578184e-06 1.0978039e-05 1.2195297e-05 -409.89546 0 109400 -409.89546 -409.89546 -2.3974532e-07 -2.0119108e-07 -3.3320085e-07 -1.8484403e-07 -409.89546 0 109500 -409.89546 -409.89546 4.8858869e-08 5.6779456e-08 4.8809431e-08 4.0987722e-08 -409.89546 0 109600 -409.89546 -409.89546 -1.4301168e-09 3.9755412e-09 -3.9752777e-09 -4.290614e-09 -409.89546 0 109616 -409.89546 -409.89546 -1.1517189e-08 -1.9409542e-08 -2.1478889e-09 -1.2994137e-08 -409.89546 0 Loop time of 39.0642 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894726321 -409.89546279 -409.89546279 Force two-norm initial, final = 0.889342 2.02835e-11 Force max component initial, final = 0.631303 1.65018e-11 Final line search alpha, max atom move = 1 1.65018e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.734 | 36.734 | 36.734 | 0.0 | 94.03 Neigh | 0.46076 | 0.46076 | 0.46076 | 0.0 | 1.18 Comm | 0.46772 | 0.46772 | 0.46772 | 0.0 | 1.20 Output | 0.041306 | 0.041306 | 0.041306 | 0.0 | 0.11 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.01 Other | | 1.358 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 109616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109616 -409.83733 -409.83733 111.77396 -717.83289 541.51809 511.63668 -409.83733 0 109700 -409.8383 -409.8383 -14.827357 -16.129703 -22.644547 -5.7078203 -409.8383 0 109800 -409.8383 -409.8383 0.16380082 -0.86232494 -0.25276999 1.6064974 -409.8383 0 109900 -409.8383 -409.8383 -0.09046844 -0.25294817 0.28681244 -0.30526959 -409.8383 0 110000 -409.8383 -409.8383 -0.001770718 -0.0045537007 -0.00077514491 1.669172e-05 -409.8383 0 110100 -409.8383 -409.8383 3.5218219e-06 -2.0095515e-05 6.5444789e-05 -3.4783808e-05 -409.8383 0 110159 -409.8383 -409.8383 -6.1167021e-09 -4.0119952e-07 -5.8609607e-08 4.4145902e-07 -409.8383 0 Loop time of 24.7948 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 = -409.83732784 -409.838304524 -409.838304524 Force two-norm initial, final = 0.891237 7.03271e-10 Force max component initial, final = 0.610051 3.75139e-10 Final line search alpha, max atom move = 1 3.75139e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 93.41 Neigh | 0.43269 | 0.43269 | 0.43269 | 0.0 | 1.75 Comm | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.00 Other | | 0.9966 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110159 -409.77801 -409.77801 115.0838 -652.47024 466.36418 531.35745 -409.77801 0 110200 -409.77897 -409.77897 0.4913967 18.857712 3.2195305 -20.603052 -409.77897 0 110300 -409.779 -409.779 0.26818494 1.7605244 -2.6579478 1.7019782 -409.779 0 110400 -409.779 -409.779 -0.18480814 -0.46289427 1.4193305 -1.5108606 -409.779 0 110500 -409.779 -409.779 -0.029903477 -0.064344619 0.098520179 -0.12388599 -409.779 0 110600 -409.779 -409.779 -0.0005358909 0.0099832171 -0.01452878 0.0029378906 -409.779 0 110700 -409.779 -409.779 -1.5706026e-07 1.2549223e-06 1.0785768e-06 -2.8046799e-06 -409.779 0 110800 -409.779 -409.779 -7.0589165e-10 -9.829371e-09 5.442375e-09 2.2693211e-09 -409.779 0 110868 -409.779 -409.779 1.214029e-09 -7.6721852e-09 -8.2008087e-09 1.9515081e-08 -409.779 0 Loop time of 32.6856 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 = -409.77801273 -409.779001546 -409.779001546 Force two-norm initial, final = 0.831523 2.06742e-11 Force max component initial, final = 0.554548 1.65847e-11 Final line search alpha, max atom move = 1 1.65847e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 93.49 Neigh | 0.54702 | 0.54702 | 0.54702 | 0.0 | 1.67 Comm | 0.35229 | 0.35229 | 0.35229 | 0.0 | 1.08 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.018043 | 0.018043 | 0.018043 | 0.0 | 0.06 Other | | 1.21 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110868 -409.72417 -409.72417 106.06466 -543.54736 374.46883 487.27251 -409.72417 0 110900 -409.72491 -409.72491 -16.799193 14.76862 -66.301168 1.1349691 -409.72491 0 111000 -409.72496 -409.72496 2.978322 2.2098156 4.1111075 2.614043 -409.72496 0 111100 -409.72496 -409.72496 -0.59068534 1.0414668 -2.5983699 -0.21515297 -409.72496 0 111200 -409.72496 -409.72496 -0.13630083 0.14352113 -0.20610048 -0.34632315 -409.72496 0 111300 -409.72496 -409.72496 -0.00017648286 -0.0011079299 -0.00015072813 0.00072920939 -409.72496 0 111400 -409.72496 -409.72496 2.0053642e-06 1.301654e-05 -1.5186033e-06 -5.4818439e-06 -409.72496 0 111500 -409.72496 -409.72496 -4.9473252e-06 -5.5841563e-06 -2.3538772e-06 -6.9039419e-06 -409.72496 0 111600 -409.72496 -409.72496 -5.9931258e-09 -8.6050777e-09 -3.03059e-09 -6.3437097e-09 -409.72496 0 111700 -409.72496 -409.72496 -2.7638914e-09 4.9461644e-09 -9.2982372e-09 -3.9396014e-09 -409.72496 0 111723 -409.72496 -409.72496 9.9681829e-10 5.0011322e-09 6.6485496e-09 -8.6592269e-09 -409.72496 0 Loop time of 39.0206 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 = -409.724168078 -409.72496341 -409.72496341 Force two-norm initial, final = 0.710831 1.0629e-11 Force max component initial, final = 0.462013 7.35968e-12 Final line search alpha, max atom move = 1 7.35968e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.803 | 36.803 | 36.803 | 0.0 | 94.32 Neigh | 0.38148 | 0.38148 | 0.38148 | 0.0 | 0.98 Comm | 0.39742 | 0.39742 | 0.39742 | 0.0 | 1.02 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.01 Other | | 1.436 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 111723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111723 -409.68136 -409.68136 83.77461 -410.99706 273.42785 388.89304 -409.68136 0 111800 -409.68185 -409.68185 -8.1856125 6.5603057 -28.464597 -2.6525459 -409.68185 0 111900 -409.68185 -409.68185 -0.074373126 -0.61999573 0.2936787 0.10319765 -409.68185 0 112000 -409.68185 -409.68185 0.096901397 -0.21676707 0.56016372 -0.052692459 -409.68185 0 112100 -409.68185 -409.68185 -0.00019297706 -0.048997312 -0.046646897 0.095065277 -409.68185 0 112200 -409.68185 -409.68185 -0.00040511384 -0.0019887563 -0.0033853803 0.004158795 -409.68185 0 112300 -409.68185 -409.68185 3.696701e-05 2.5833929e-05 5.1700464e-05 3.3366639e-05 -409.68185 0 112400 -409.68185 -409.68185 1.7711093e-08 1.9263557e-07 -6.9665567e-08 -6.9836726e-08 -409.68185 0 112402 -409.68185 -409.68185 6.7282484e-07 3.7494567e-07 8.5146252e-07 7.9206634e-07 -409.68185 0 Loop time of 30.829 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 = -409.681356423 -409.681854987 -409.681854987 Force two-norm initial, final = 0.545368 1.05168e-09 Force max component initial, final = 0.349374 7.23755e-10 Final line search alpha, max atom move = 1 7.23755e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.977 | 28.977 | 28.977 | 0.0 | 93.99 Neigh | 0.30959 | 0.30959 | 0.30959 | 0.0 | 1.00 Comm | 0.48769 | 0.48769 | 0.48769 | 0.0 | 1.58 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.01 Other | | 1.053 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 112402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112402 -409.65349 -409.65349 55.345626 -258.37071 170.87396 253.53363 -409.65349 0 112500 -409.6537 -409.6537 4.0215521 1.0234553 -1.5563969 12.597598 -409.6537 0 112600 -409.6537 -409.6537 1.0391254 0.27786009 2.226118 0.61339812 -409.6537 0 112700 -409.6537 -409.6537 -0.026693754 0.99440248 -0.34945432 -0.72502941 -409.6537 0 112800 -409.6537 -409.6537 0.015794439 -0.017657591 -0.13430773 0.19934864 -409.6537 0 112900 -409.6537 -409.6537 0.0045587797 0.0079712926 0.0012864218 0.0044186248 -409.6537 0 113000 -409.6537 -409.6537 5.9122282e-05 0.00072881361 -0.00036651552 -0.00018493124 -409.6537 0 113100 -409.6537 -409.6537 9.4577777e-07 5.1406989e-06 -1.4458012e-06 -8.575644e-07 -409.6537 0 113200 -409.6537 -409.6537 -3.6816301e-08 -2.824492e-08 -4.3647319e-08 -3.8556664e-08 -409.6537 0 113212 -409.6537 -409.6537 1.1955639e-09 1.2468539e-08 6.1205916e-09 -1.5002439e-08 -409.6537 0 Loop time of 36.6978 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 = -409.653490801 -409.653703639 -409.653703639 Force two-norm initial, final = 0.347855 1.87864e-11 Force max component initial, final = 0.219646 1.27533e-11 Final line search alpha, max atom move = 1 1.27533e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.576 | 34.576 | 34.576 | 0.0 | 94.22 Neigh | 0.26344 | 0.26344 | 0.26344 | 0.0 | 0.72 Comm | 0.36253 | 0.36253 | 0.36253 | 0.0 | 0.99 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.00 Other | | 1.494 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 113212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113212 -409.64284 -409.64284 22.05239 -96.843816 65.082474 97.918512 -409.64284 0 113300 -409.64288 -409.64288 -1.7972414 -1.1392526 -1.7008204 -2.5516513 -409.64288 0 113400 -409.64288 -409.64288 -0.1695832 0.075278469 -0.95547997 0.37145192 -409.64288 0 113500 -409.64288 -409.64288 0.37995359 0.43777688 0.23676309 0.46532081 -409.64288 0 113600 -409.64288 -409.64288 0.028996424 0.83681137 -0.28984796 -0.45997414 -409.64288 0 113700 -409.64288 -409.64288 -0.0011223283 2.1768125e-05 0.00029174291 -0.0036804958 -409.64288 0 113704 -409.64288 -409.64288 6.6141524e-05 -0.0031834725 -0.0010656117 0.0044475088 -409.64288 0 Loop time of 22.3955 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 = -409.642843173 -409.6428799 -409.6428799 Force two-norm initial, final = 0.132939 1.03962e-05 Force max component initial, final = 0.083246 3.78102e-06 Final line search alpha, max atom move = 1 3.78102e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.865 | 20.865 | 20.865 | 0.0 | 93.17 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 0.98 Comm | 0.44036 | 0.44036 | 0.44036 | 0.0 | 1.97 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.01 Other | | 0.8699 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 113704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113704 -409.65022 -409.65022 -13.389109 67.323421 -43.200284 -64.290465 -409.65022 0 113800 -409.65024 -409.65024 -0.42737828 -1.0202673 0.63190603 -0.89377362 -409.65024 0 113900 -409.65024 -409.65024 0.26728579 0.62119858 1.5878984 -1.4072396 -409.65024 0 114000 -409.65024 -409.65024 0.033042174 -0.0012185723 0.035374974 0.064970122 -409.65024 0 114100 -409.65024 -409.65024 -0.0080134837 -0.0048009779 -0.013530836 -0.0057086374 -409.65024 0 114200 -409.65024 -409.65024 -0.00080030958 -0.00037656646 -0.0012374331 -0.00078692914 -409.65024 0 114231 -409.65024 -409.65024 4.9781218e-05 0.00060917112 0.00081853759 -0.0012783651 -409.65024 0 Loop time of 24.0049 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 = -409.650216264 -409.65023694 -409.65023694 Force two-norm initial, final = 0.090159 1.4388e-06 Force max component initial, final = 0.0572364 1.08684e-06 Final line search alpha, max atom move = 1 1.08684e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.576 | 22.576 | 22.576 | 0.0 | 94.05 Neigh | 0.097163 | 0.097163 | 0.097163 | 0.0 | 0.40 Comm | 0.36896 | 0.36896 | 0.36896 | 0.0 | 1.54 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.017534 | 0.017534 | 0.017534 | 0.0 | 0.07 Other | | 0.9446 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114231 -409.67504 -409.67504 -47.919583 228.31885 -150.06548 -222.01211 -409.67504 0 114300 -409.6752 -409.6752 -4.1539211 -10.124366 3.0120667 -5.3494641 -409.6752 0 114400 -409.6752 -409.6752 -0.073862867 -0.057235967 -0.094237923 -0.07011471 -409.6752 0 114500 -409.6752 -409.6752 -0.07923331 -0.050616744 -0.023237356 -0.16384583 -409.6752 0 114600 -409.6752 -409.6752 -0.032650109 -0.05340632 0.0068346335 -0.051378641 -409.6752 0 114700 -409.6752 -409.6752 -0.023970607 0.034362987 -0.02047912 -0.085795688 -409.6752 0 114800 -409.6752 -409.6752 -0.004706019 -0.011815251 -6.0773009e-05 -0.0022420326 -409.6752 0 114900 -409.6752 -409.6752 -0.0057039611 0.0018757091 -0.010925954 -0.0080616387 -409.6752 0 115000 -409.6752 -409.6752 -3.9812516e-07 -5.8094757e-07 -3.1020262e-08 -5.8240764e-07 -409.6752 0 115100 -409.6752 -409.6752 -2.0177455e-07 -2.1954181e-07 -9.6580841e-08 -2.89201e-07 -409.6752 0 115200 -409.6752 -409.6752 -1.3785428e-08 -1.6315547e-08 -1.8232099e-08 -6.8086385e-09 -409.6752 0 115233 -409.6752 -409.6752 -7.7944056e-10 1.3865167e-09 7.2532066e-09 -1.0978045e-08 -409.6752 0 Loop time of 45.9062 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.675037119 -409.675204752 -409.675204752 Force two-norm initial, final = 0.306003 1.3173e-11 Force max component initial, final = 0.194108 9.33346e-12 Final line search alpha, max atom move = 1 9.33346e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.096 | 43.096 | 43.096 | 0.0 | 93.88 Neigh | 0.41036 | 0.41036 | 0.41036 | 0.0 | 0.89 Comm | 0.67892 | 0.67892 | 0.67892 | 0.0 | 1.48 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.039353 | 0.039353 | 0.039353 | 0.0 | 0.09 Other | | 1.681 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115233 -409.71523 -409.71523 -76.935336 378.65501 -249.57685 -359.88417 -409.71523 0 115300 -409.71566 -409.71566 -4.9577768 -9.7405263 -3.4112186 -1.7215855 -409.71566 0 115400 -409.71567 -409.71567 -0.50419365 -2.0235344 -1.5530882 2.0640417 -409.71567 0 115500 -409.71567 -409.71567 0.015685682 -0.25930302 0.13245024 0.17390983 -409.71567 0 115600 -409.71567 -409.71567 -0.0037616242 -0.0031002404 -0.0020292751 -0.0061553572 -409.71567 0 115700 -409.71567 -409.71567 3.8591327e-05 8.1521465e-08 -0.00010580439 0.00022149685 -409.71567 0 115800 -409.71567 -409.71567 -1.4205825e-06 -1.052227e-06 -1.2502303e-06 -1.9592903e-06 -409.71567 0 115894 -409.71567 -409.71567 -1.5186657e-08 -2.2814894e-08 -7.9825804e-09 -1.4762497e-08 -409.71567 0 Loop time of 30.5553 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 = -409.715233483 -409.715667116 -409.715667116 Force two-norm initial, final = 0.502516 3.36816e-11 Force max component initial, final = 0.321906 1.9391e-11 Final line search alpha, max atom move = 1 1.9391e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.377 | 28.377 | 28.377 | 0.0 | 92.87 Neigh | 0.5523 | 0.5523 | 0.5523 | 0.0 | 1.81 Comm | 0.54235 | 0.54235 | 0.54235 | 0.0 | 1.77 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.06 Other | | 1.065 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 115894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115894 -409.76717 -409.76717 -98.18277 511.59887 -348.77157 -457.37561 -409.76717 0 115900 -409.76767 -409.76767 -37.51099 13.442028 -3.9490596 -122.02594 -409.76767 0 116000 -409.7679 -409.7679 0.94434956 2.5177094 -0.41651174 0.73185104 -409.7679 0 116100 -409.7679 -409.7679 0.042436096 -0.024898163 -0.066042184 0.21824863 -409.7679 0 116200 -409.7679 -409.7679 0.042193842 0.036518882 0.047204914 0.042857732 -409.7679 0 116300 -409.7679 -409.7679 0.0015997265 0.00094715223 0.0022649358 0.0015870914 -409.7679 0 116400 -409.7679 -409.7679 6.5725228e-08 2.8619963e-08 9.6046539e-08 7.2509183e-08 -409.7679 0 116469 -409.7679 -409.7679 -1.9317514e-08 -4.7098219e-09 -6.2473947e-08 9.2312267e-09 -409.7679 0 Loop time of 26.5034 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 = -409.76717406 -409.767899702 -409.767899702 Force two-norm initial, final = 0.667144 5.44054e-11 Force max component initial, final = 0.434899 5.31125e-11 Final line search alpha, max atom move = 1 5.31125e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.535 | 24.535 | 24.535 | 0.0 | 92.57 Neigh | 0.56008 | 0.56008 | 0.56008 | 0.0 | 2.11 Comm | 0.46436 | 0.46436 | 0.46436 | 0.0 | 1.75 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.9424 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116469 -409.82557 -409.82557 -110.21672 619.46718 -437.01438 -513.10296 -409.82557 0 116500 -409.82644 -409.82644 34.175537 12.905617 54.921405 34.699588 -409.82644 0 116600 -409.8265 -409.8265 0.88392025 -0.027800147 3.841019 -1.161458 -409.8265 0 116700 -409.82651 -409.82651 -0.39832314 -0.32502269 0.061863625 -0.93181035 -409.82651 0 116800 -409.82651 -409.82651 -0.28315101 -0.5209221 -0.61379001 0.28525909 -409.82651 0 116900 -409.82651 -409.82651 0.022433873 0.0013108226 -0.014490274 0.080481069 -409.82651 0 117000 -409.82651 -409.82651 -0.0030120581 -0.0029603519 -0.0031439103 -0.0029319122 -409.82651 0 117100 -409.82651 -409.82651 0.0020055811 0.0020588483 0.0024915254 0.0014663697 -409.82651 0 117200 -409.82651 -409.82651 -4.2281348e-07 1.5655258e-05 2.0946361e-05 -3.7870059e-05 -409.82651 0 117300 -409.82651 -409.82651 -1.0952893e-08 -1.4730234e-08 -1.2402912e-08 -5.7255332e-09 -409.82651 0 117382 -409.82651 -409.82651 -1.3980086e-10 5.687046e-09 -2.5027114e-09 -3.6037372e-09 -409.82651 0 Loop time of 41.9408 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825565412 -409.826505396 -409.826505396 Force two-norm initial, final = 0.791558 7.00177e-12 Force max component initial, final = 0.526555 4.83213e-12 Final line search alpha, max atom move = 1 4.83213e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.331 | 39.331 | 39.331 | 0.0 | 93.78 Neigh | 0.5764 | 0.5764 | 0.5764 | 0.0 | 1.37 Comm | 0.48622 | 0.48622 | 0.48622 | 0.0 | 1.16 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.10 Other | | 1.504 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 117382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117382 -409.88346 -409.88346 -108.08868 692.28977 -514.37356 -502.18225 -409.88346 0 117400 -409.8843 -409.8843 59.592321 33.497567 135.29713 9.9822696 -409.8843 0 117500 -409.88442 -409.88442 -0.26027642 -0.30955857 0.32744269 -0.7987134 -409.88442 0 117600 -409.88442 -409.88442 -0.46278014 0.085756219 -0.65554961 -0.81854704 -409.88442 0 117700 -409.88442 -409.88442 -0.22174457 -0.17418941 -0.18578593 -0.30525838 -409.88442 0 117800 -409.88442 -409.88442 -0.0047558516 -0.016715794 -0.012546127 0.014994367 -409.88442 0 117900 -409.88442 -409.88442 -6.0471725e-06 2.6835742e-05 4.0400288e-05 -8.5377547e-05 -409.88442 0 118000 -409.88442 -409.88442 -1.8645302e-07 -1.1146764e-06 4.182032e-07 1.3711417e-07 -409.88442 0 118090 -409.88442 -409.88442 -1.2758816e-08 -9.365195e-09 -7.9067823e-09 -2.100447e-08 -409.88442 0 Loop time of 32.3971 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 = -409.883455901 -409.884421236 -409.884421236 Force two-norm initial, final = 0.86029 2.08466e-11 Force max component initial, final = 0.588405 1.78543e-11 Final line search alpha, max atom move = 1 1.78543e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.303 | 30.303 | 30.303 | 0.0 | 93.54 Neigh | 0.52091 | 0.52091 | 0.52091 | 0.0 | 1.61 Comm | 0.39115 | 0.39115 | 0.39115 | 0.0 | 1.21 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.06 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.01 Other | | 1.16 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 118090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118090 -409.93233 -409.93233 -89.939771 724.28766 -572.75539 -421.35159 -409.93233 0 118100 -409.93296 -409.93296 66.826792 118.9317 80.963555 0.58512131 -409.93296 0 118200 -409.93309 -409.93309 -0.64113823 -1.1926041 -2.5133019 1.7824913 -409.93309 0 118300 -409.9331 -409.9331 -0.065878821 -0.80358201 0.62966819 -0.023722647 -409.9331 0 118400 -409.9331 -409.9331 -0.25502979 -0.14357172 0.18190716 -0.80342482 -409.9331 0 118500 -409.9331 -409.9331 0.0025938485 0.013491291 -0.015109775 0.0094000296 -409.9331 0 118600 -409.9331 -409.9331 0.00095227145 0.00089889021 0.0013635902 0.00059433393 -409.9331 0 118700 -409.9331 -409.9331 -5.4369611e-06 0.00073720598 -0.00050762171 -0.00024589515 -409.9331 0 118800 -409.9331 -409.9331 -1.5254364e-07 -1.8583808e-05 2.9397496e-05 -1.1271318e-05 -409.9331 0 118900 -409.9331 -409.9331 4.7335868e-09 5.2039741e-08 7.430196e-09 -4.5269177e-08 -409.9331 0 118944 -409.9331 -409.9331 1.6025845e-09 1.4636465e-09 1.8163337e-09 1.5277732e-09 -409.9331 0 Loop time of 39.2055 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 = -409.932328581 -409.933098244 -409.933098244 Force two-norm initial, final = 0.871054 7.22438e-12 Force max component initial, final = 0.615551 1.54402e-12 Final line search alpha, max atom move = 1 1.54402e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.709 | 36.709 | 36.709 | 0.0 | 93.63 Neigh | 0.62919 | 0.62919 | 0.62919 | 0.0 | 1.60 Comm | 0.48507 | 0.48507 | 0.48507 | 0.0 | 1.24 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0019693 | 0.0019693 | 0.0019693 | 0.0 | 0.01 Other | | 1.38 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 118944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118944 -409.96276 -409.96276 -54.123067 708.03881 -612.3193 -258.08872 -409.96276 0 119000 -409.96319 -409.96319 -11.449758 -14.473514 -10.275404 -9.6003565 -409.96319 0 119100 -409.9632 -409.9632 -0.44581158 -0.77207882 -0.78157793 0.216222 -409.9632 0 119200 -409.9632 -409.9632 0.013286514 0.16544627 0.18730966 -0.31289639 -409.9632 0 119300 -409.9632 -409.9632 -0.0017568484 0.12910039 -0.10371024 -0.030660693 -409.9632 0 119400 -409.9632 -409.9632 0.00082245391 -0.0012443833 -0.00019178114 0.0039035262 -409.9632 0 119500 -409.9632 -409.9632 2.8105929e-05 -2.1683181e-05 0.00017010493 -6.4103958e-05 -409.9632 0 119600 -409.9632 -409.9632 4.7764733e-06 8.5698926e-06 5.5222859e-06 2.3724149e-07 -409.9632 0 119700 -409.9632 -409.9632 5.1994729e-09 1.3700061e-08 8.5882372e-09 -6.6898796e-09 -409.9632 0 119759 -409.9632 -409.9632 1.782209e-08 2.8593277e-08 -1.9721473e-08 4.4594466e-08 -409.9632 0 Loop time of 37.2307 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 = -409.962761665 -409.963198231 -409.963198231 Force two-norm initial, final = 0.828735 4.84704e-11 Force max component initial, final = 0.601701 3.78991e-11 Final line search alpha, max atom move = 1 3.78991e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.912 | 34.912 | 34.912 | 0.0 | 93.77 Neigh | 0.37014 | 0.37014 | 0.37014 | 0.0 | 0.99 Comm | 0.47836 | 0.47836 | 0.47836 | 0.0 | 1.28 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.06 Other | | 1.447 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 119759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119759 -409.96552 -409.96552 -4.7539592 640.27456 -629.90747 -24.628966 -409.96552 0 119800 -409.96573 -409.96573 0.084961147 -1.1733942 -1.3106422 2.7389199 -409.96573 0 119900 -409.96573 -409.96573 -0.39537577 -0.07312251 -1.3600033 0.24699855 -409.96573 0 120000 -409.96573 -409.96573 0.00044725902 -0.0070076833 0.016347506 -0.0079980459 -409.96573 0 120100 -409.96573 -409.96573 0.00019674459 0.00042441374 -0.00021159427 0.0003774143 -409.96573 0 120200 -409.96573 -409.96573 -8.6889618e-08 -4.1531324e-08 -1.066629e-07 -1.1247463e-07 -409.96573 0 120291 -409.96573 -409.96573 7.3312329e-09 1.6073067e-09 1.4479277e-09 1.8938464e-08 -409.96573 0 Loop time of 24.1143 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 = -409.965520697 -409.965731515 -409.965731515 Force two-norm initial, final = 0.763903 2.50798e-11 Force max component initial, final = 0.544092 1.60936e-11 Final line search alpha, max atom move = 1 1.60936e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 94.44 Neigh | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.42 Comm | 0.36142 | 0.36142 | 0.36142 | 0.0 | 1.50 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.01 Other | | 0.8765 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 120291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120291 -409.93319 -409.93319 59.343836 519.44719 -623.14896 281.73328 -409.93319 0 120300 -409.93355 -409.93355 -58.11424 -105.8505 16.747076 -85.239299 -409.93355 0 120400 -409.93362 -409.93362 -1.6402906 -1.6238048 -1.5219021 -1.775165 -409.93362 0 120500 -409.93362 -409.93362 1.8998147 4.5227893 -0.51644565 1.6931004 -409.93362 0 120600 -409.93362 -409.93362 0.29196829 0.42882445 0.36196742 0.085113004 -409.93362 0 120700 -409.93362 -409.93362 0.41732182 -0.021653686 0.60802773 0.66559142 -409.93362 0 120800 -409.93362 -409.93362 0.012092773 0.0018801515 -0.028649431 0.063047598 -409.93362 0 120900 -409.93362 -409.93362 -0.00012456267 0.0038754582 -0.0009809247 -0.0032682215 -409.93362 0 121000 -409.93362 -409.93362 3.2854369e-05 -3.564096e-06 0.00068576352 -0.00058363632 -409.93362 0 121100 -409.93362 -409.93362 -6.6120622e-10 1.3906678e-08 -7.160782e-09 -8.729515e-09 -409.93362 0 121164 -409.93362 -409.93362 -3.206656e-09 2.0147952e-08 -1.385055e-08 -1.591737e-08 -409.93362 0 Loop time of 40.0064 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 = -409.933190215 -409.933619311 -409.933619311 Force two-norm initial, final = 0.734811 2.74941e-11 Force max component initial, final = 0.529537 1.71172e-11 Final line search alpha, max atom move = 1 1.71172e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.204 | 37.204 | 37.204 | 0.0 | 92.99 Neigh | 0.58871 | 0.58871 | 0.58871 | 0.0 | 1.47 Comm | 0.64568 | 0.64568 | 0.64568 | 0.0 | 1.61 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 1.566 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 121164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121164 -409.86192 -409.86192 133.97028 357.15628 -584.76354 629.51809 -409.86192 0 121200 -409.86318 -409.86318 -26.348011 -36.463977 4.6794995 -47.259557 -409.86318 0 121300 -409.86328 -409.86328 -1.2088504 -0.73440272 -1.0540713 -1.8380772 -409.86328 0 121400 -409.86328 -409.86328 5.5523306 5.8095743 5.253074 5.5943434 -409.86328 0 121500 -409.86328 -409.86328 -0.061060729 -0.023809993 -0.18115846 0.021786268 -409.86328 0 121600 -409.86328 -409.86328 0.00052970258 0.00084804709 0.00069989112 4.1169544e-05 -409.86328 0 121700 -409.86328 -409.86328 1.3535565e-07 -1.6338324e-06 1.9332094e-06 1.0668994e-07 -409.86328 0 121800 -409.86328 -409.86328 2.5082138e-08 4.1669165e-08 4.2956663e-08 -9.3794139e-09 -409.86328 0 121814 -409.86328 -409.86328 2.3040829e-08 -4.1258004e-09 6.3418832e-08 9.8294563e-09 -409.86328 0 Loop time of 30.0392 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 = -409.861915309 -409.863278886 -409.863278886 Force two-norm initial, final = 0.811669 5.55688e-11 Force max component initial, final = 0.534972 5.39152e-11 Final line search alpha, max atom move = 1 5.39152e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.935 | 27.935 | 27.935 | 0.0 | 92.99 Neigh | 0.67015 | 0.67015 | 0.67015 | 0.0 | 2.23 Comm | 0.38343 | 0.38343 | 0.38343 | 0.0 | 1.28 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.07 Other | | 1.029 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 121814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121814 -409.75258 -409.75258 210.52053 172.9481 -528.60666 987.22015 -409.75258 0 121900 -409.75558 -409.75558 -43.94466 -62.214919 -34.09835 -35.520712 -409.75558 0 122000 -409.7556 -409.7556 -1.4127437 2.9458468 -3.3463437 -3.8377342 -409.7556 0 122100 -409.7556 -409.7556 0.76427325 1.5130943 -0.7418532 1.5215787 -409.7556 0 122200 -409.7556 -409.7556 0.32397913 0.22740436 0.59575361 0.14877942 -409.7556 0 122300 -409.7556 -409.7556 0.052835904 0.21840159 -0.26052156 0.20062768 -409.7556 0 122400 -409.7556 -409.7556 0.00035595637 0.00023667859 0.00044476148 0.00038642903 -409.7556 0 122500 -409.7556 -409.7556 8.4940571e-07 2.188409e-06 1.0045477e-07 2.5935333e-07 -409.7556 0 122600 -409.7556 -409.7556 4.248063e-08 2.8788682e-07 -2.1822417e-07 5.7779242e-08 -409.7556 0 122700 -409.7556 -409.7556 -5.7160044e-09 7.1353325e-09 -2.602291e-08 1.7395646e-09 -409.7556 0 122785 -409.7556 -409.7556 2.9656436e-09 2.3041697e-09 8.2168115e-09 -1.6240505e-09 -409.7556 0 Loop time of 44.9869 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752582418 -409.755602441 -409.755602441 Force two-norm initial, final = 1.00351 7.79541e-12 Force max component initial, final = 0.839034 6.98615e-12 Final line search alpha, max atom move = 1 6.98615e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.443 | 41.443 | 41.443 | 0.0 | 92.12 Neigh | 1.1482 | 1.1482 | 1.1482 | 0.0 | 2.55 Comm | 0.78466 | 0.78466 | 0.78466 | 0.0 | 1.74 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.01 Other | | 1.608 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122785 -409.61071 -409.61071 270.13173 -27.457955 -466.09278 1303.9459 -409.61071 0 122800 -409.61486 -409.61486 -33.506925 47.077898 -80.547267 -67.051406 -409.61486 0 122900 -409.61574 -409.61574 -0.96866964 -12.859012 0.32821229 9.6247907 -409.61574 0 123000 -409.61575 -409.61575 1.4928667 2.2048337 2.2113489 0.062417615 -409.61575 0 123100 -409.61575 -409.61575 -3.5066468 -3.2396856 -0.35693089 -6.9233239 -409.61575 0 123200 -409.61575 -409.61575 -0.066852883 -0.09425787 -0.073271719 -0.033029061 -409.61575 0 123300 -409.61575 -409.61575 0.0017340264 -0.00034432132 0.0024100298 0.0031363709 -409.61575 0 123400 -409.61575 -409.61575 8.2914771e-05 0.00026303698 -4.0486983e-05 2.6194318e-05 -409.61575 0 123500 -409.61575 -409.61575 1.3073206e-06 -1.350666e-05 -0.00011816827 0.00013559689 -409.61575 0 123600 -409.61575 -409.61575 1.2681565e-07 1.5472449e-07 1.6585636e-07 5.9866101e-08 -409.61575 0 123699 -409.61575 -409.61575 1.1354412e-09 7.337779e-09 -1.2810496e-09 -2.6504058e-09 -409.61575 0 Loop time of 42.1252 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 = -409.610714463 -409.615751055 -409.615751055 Force two-norm initial, final = 1.23415 7.76953e-12 Force max component initial, final = 1.10839 6.23901e-12 Final line search alpha, max atom move = 1 6.23901e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.425 | 39.425 | 39.425 | 0.0 | 93.59 Neigh | 0.81422 | 0.81422 | 0.81422 | 0.0 | 1.93 Comm | 0.51359 | 0.51359 | 0.51359 | 0.0 | 1.22 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.05 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.01 Other | | 1.35 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 123699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123699 -409.44504 -409.44504 321.33375 -202.89121 -392.87105 1559.7635 -409.44504 0 123700 -409.44554 -409.44554 -234.536 -203.18677 -223.73782 -276.68342 -409.44554 0 123800 -409.45194 -409.45194 -0.19832559 -21.93203 14.790048 6.5470053 -409.45194 0 123900 -409.45196 -409.45196 0.058019037 5.8635371 1.4463677 -7.1358477 -409.45196 0 124000 -409.45196 -409.45196 0.052456809 -0.095101486 -0.25468243 0.50715435 -409.45196 0 124100 -409.45196 -409.45196 0.01360011 0.033582763 0.027458942 -0.020241376 -409.45196 0 124200 -409.45196 -409.45196 -0.0033590016 -0.0030471932 -0.0051519397 -0.0018778718 -409.45196 0 124300 -409.45196 -409.45196 -2.6868906e-05 -2.581293e-06 -2.5610601e-05 -5.2414823e-05 -409.45196 0 124400 -409.45196 -409.45196 3.1246149e-08 2.1300666e-06 1.444273e-05 -1.6479059e-05 -409.45196 0 124500 -409.45196 -409.45196 5.2681353e-08 4.4992077e-08 8.8964455e-08 2.4087527e-08 -409.45196 0 124518 -409.45196 -409.45196 2.9067625e-09 -1.1533526e-09 -1.4380905e-10 1.0017449e-08 -409.45196 0 Loop time of 37.7416 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.445039141 -409.451958474 -409.451958474 Force two-norm initial, final = 1.44645 1.05582e-11 Force max component initial, final = 1.32612 8.51477e-12 Final line search alpha, max atom move = 1 8.51477e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.087 | 35.087 | 35.087 | 0.0 | 92.97 Neigh | 0.66282 | 0.66282 | 0.66282 | 0.0 | 1.76 Comm | 0.45812 | 0.45812 | 0.45812 | 0.0 | 1.21 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.00 Other | | 1.532 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 56 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 : 124518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124518 -409.26569 -409.26569 351.09332 -352.90925 -321.43655 1727.6258 -409.26569 0 124600 -409.27378 -409.27378 -5.7056022 19.902835 36.524966 -73.544608 -409.27378 0 124700 -409.27389 -409.27389 -1.7593982 2.5106714 -5.471503 -2.317363 -409.27389 0 124800 -409.27389 -409.27389 3.6665459 3.5310596 0.9120989 6.5564793 -409.27389 0 124900 -409.27389 -409.27389 -0.47458235 -0.71311922 -0.33918598 -0.37144183 -409.27389 0 125000 -409.27389 -409.27389 0.0016243987 -0.013007938 0.0070881609 0.010792973 -409.27389 0 125020 -409.27389 -409.27389 -0.0094053739 -0.015846517 -0.0099221703 -0.002447434 -409.27389 0 Loop time of 23.7822 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 = -409.265691515 -409.273887679 -409.273887679 Force two-norm initial, final = 1.59846 1.64281e-05 Force max component initial, final = 1.46921 1.3483e-05 Final line search alpha, max atom move = 1 1.3483e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 89.82 Neigh | 1.1898 | 1.1898 | 1.1898 | 0.0 | 5.00 Comm | 0.34083 | 0.34083 | 0.34083 | 0.0 | 1.43 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.00 Other | | 0.8881 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 101 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 : 125020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125020 -409.08248 -409.08248 362.33117 -460.43834 -257.85569 1805.2875 -409.08248 0 125100 -409.09102 -409.09102 -13.509894 -47.989674 16.996763 -9.5367704 -409.09102 0 125200 -409.09113 -409.09113 4.3619566 2.1724474 9.2329322 1.6804904 -409.09113 0 125300 -409.09113 -409.09113 -1.6375879 -1.8855088 -5.4271977 2.3999426 -409.09113 0 125400 -409.09114 -409.09114 -0.02779675 -0.074076397 -0.27021917 0.26090532 -409.09114 0 125500 -409.09114 -409.09114 -0.012082526 -0.11118475 -0.06708929 0.14202646 -409.09114 0 125600 -409.09114 -409.09114 -0.0035057272 0.001329042 -0.013161706 0.0013154824 -409.09114 0 125700 -409.09114 -409.09114 -0.0012703155 -0.001454313 -0.0012745122 -0.0010821214 -409.09114 0 125800 -409.09114 -409.09114 -1.8843416e-08 -4.4951004e-08 3.4652054e-08 -4.62313e-08 -409.09114 0 125869 -409.09114 -409.09114 8.7537339e-09 6.9337546e-09 2.3795331e-08 -4.4678838e-09 -409.09114 0 Loop time of 39.5697 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 = -409.082477336 -409.091135109 -409.091135109 Force two-norm initial, final = 1.6756 3.04828e-11 Force max component initial, final = 1.5357 2.0248e-11 Final line search alpha, max atom move = 1 2.0248e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.523 | 36.523 | 36.523 | 0.0 | 92.30 Neigh | 1.1038 | 1.1038 | 1.1038 | 0.0 | 2.79 Comm | 0.56763 | 0.56763 | 0.56763 | 0.0 | 1.43 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.06 Other | | 1.353 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125869 -408.90393 -408.90393 356.67623 -522.38277 -201.1695 1793.581 -408.90393 0 125900 -408.91162 -408.91162 -51.27643 -304.6082 -51.436464 202.21538 -408.91162 0 126000 -408.91224 -408.91224 -0.39503619 -4.7325713 1.3025858 2.2448769 -408.91224 0 126100 -408.91225 -408.91225 2.1488975 -1.4883521 0.49746094 7.4375835 -408.91225 0 126200 -408.91225 -408.91225 -0.012876754 0.21453698 1.1023883 -1.3555555 -408.91225 0 126300 -408.91225 -408.91225 -0.0023690066 0.026760348 -0.043396341 0.009528973 -408.91225 0 126389 -408.91225 -408.91225 -0.021535538 -0.025975608 -0.031593276 -0.0070377302 -408.91225 0 Loop time of 24.2475 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 = -408.903934709 -408.912246708 -408.912246708 Force two-norm initial, final = 1.67218 3.67356e-05 Force max component initial, final = 1.52621 2.68911e-05 Final line search alpha, max atom move = 1 2.68911e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.164 | 22.164 | 22.164 | 0.0 | 91.41 Neigh | 0.90778 | 0.90778 | 0.90778 | 0.0 | 3.74 Comm | 0.31076 | 0.31076 | 0.31076 | 0.0 | 1.28 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.09 Other | | 0.8431 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 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 : 126389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126389 -408.73689 -408.73689 341.58903 -539.05631 -148.71802 1712.5414 -408.73689 0 126400 -408.74271 -408.74271 -78.588126 -176.86757 -62.789256 3.8924491 -408.74271 0 126500 -408.74424 -408.74424 0.76082861 23.240193 -24.324142 3.3664345 -408.74424 0 126600 -408.74425 -408.74425 2.0772335 3.1231256 0.48603875 2.6225361 -408.74425 0 126700 -408.74425 -408.74425 2.4224165 0.78688887 3.5938564 2.8865042 -408.74425 0 126800 -408.74425 -408.74425 -0.49516539 -0.77958264 -0.86345772 0.15754418 -408.74425 0 126900 -408.74425 -408.74425 -0.0091848549 0.02090341 -0.054335799 0.0058778244 -408.74425 0 127000 -408.74425 -408.74425 0.00013843484 2.0913227e-05 -2.321525e-06 0.00039671282 -408.74425 0 127033 -408.74425 -408.74425 2.3494866e-05 -0.0001498672 0.00012511268 9.5239117e-05 -408.74425 0 Loop time of 30.232 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.736886547 -408.744247703 -408.744247703 Force two-norm initial, final = 1.60151 2.48488e-07 Force max component initial, final = 1.45772 1.27637e-07 Final line search alpha, max atom move = 1 1.27637e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.884 | 27.884 | 27.884 | 0.0 | 92.23 Neigh | 0.96716 | 0.96716 | 0.96716 | 0.0 | 3.20 Comm | 0.35398 | 0.35398 | 0.35398 | 0.0 | 1.17 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.06 Other | | 1.009 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 127033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127033 -408.58653 -408.58653 310.60066 -520.6499 -111.99836 1564.4502 -408.58653 0 127100 -408.59247 -408.59247 43.550778 -10.04038 94.813856 45.878857 -408.59247 0 127200 -408.59254 -408.59254 -4.0244737 2.1933813 -1.1318105 -13.134992 -408.59254 0 127300 -408.59255 -408.59255 0.2844682 0.61129116 -1.1716216 1.4137351 -408.59255 0 127400 -408.59255 -408.59255 0.14806324 0.4212859 0.46893047 -0.44602666 -408.59255 0 127500 -408.59255 -408.59255 -0.065799846 0.15175225 -0.27029488 -0.078856908 -408.59255 0 127600 -408.59255 -408.59255 -0.0022454681 -0.038534858 0.039990736 -0.0081922824 -408.59255 0 127700 -408.59255 -408.59255 -0.0005408186 -0.00083338318 -0.00019102627 -0.00059804635 -408.59255 0 127786 -408.59255 -408.59255 -1.6080077e-05 7.5350179e-05 -4.1533515e-05 -8.2056894e-05 -408.59255 0 Loop time of 34.7367 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.586526749 -408.59254539 -408.59254539 Force two-norm initial, final = 1.46783 1.68929e-07 Force max component initial, final = 1.33207 6.98584e-08 Final line search alpha, max atom move = 1 6.98584e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.096 | 32.096 | 32.096 | 0.0 | 92.40 Neigh | 0.78869 | 0.78869 | 0.78869 | 0.0 | 2.27 Comm | 0.49308 | 0.49308 | 0.49308 | 0.0 | 1.42 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.06 Other | | 1.337 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 64 Dangerous builds = 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 : 127786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127786 -408.45663 -408.45663 269.39102 -473.35642 -82.298159 1363.8276 -408.45663 0 127800 -408.46041 -408.46041 -39.875021 -26.893291 -89.885164 -2.8466063 -408.46041 0 127900 -408.46113 -408.46113 5.476903 11.266741 26.614892 -21.450923 -408.46113 0 128000 -408.46115 -408.46115 0.028556152 -3.1189247 0.14027412 3.0643191 -408.46115 0 128100 -408.46115 -408.46115 -0.94600571 -0.13771645 -2.6351909 -0.065109754 -408.46115 0 128200 -408.46115 -408.46115 -0.30733688 0.83061006 -0.66653387 -1.0860868 -408.46115 0 128300 -408.46115 -408.46115 0.03800942 0.018055876 0.018974614 0.076997771 -408.46115 0 128400 -408.46115 -408.46115 -0.012232317 0.036082911 -0.015189807 -0.057590056 -408.46115 0 128500 -408.46115 -408.46115 0.000872811 0.0051669986 0.004329888 -0.0068784536 -408.46115 0 128600 -408.46115 -408.46115 2.2132926e-06 4.0776091e-06 3.3088238e-07 2.2313863e-06 -408.46115 0 128700 -408.46115 -408.46115 -5.7247923e-08 -6.1825175e-08 -6.0302645e-08 -4.9615949e-08 -408.46115 0 128790 -408.46115 -408.46115 1.1971595e-09 8.0247628e-09 5.8820694e-09 -1.0315354e-08 -408.46115 0 Loop time of 46.7866 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.456630003 -408.461149595 -408.461149595 Force two-norm initial, final = 1.28358 2.00753e-11 Force max component initial, final = 1.16159 8.7847e-12 Final line search alpha, max atom move = 1 8.7847e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.009 | 43.009 | 43.009 | 0.0 | 91.93 Neigh | 1.4368 | 1.4368 | 1.4368 | 0.0 | 3.07 Comm | 0.83908 | 0.83908 | 0.83908 | 0.0 | 1.79 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 0.00 Other | | 1.499 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 129 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 : 128790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128790 -408.34985 -408.34985 219.36521 -407.43671 -60.003415 1125.5358 -408.34985 0 128800 -408.35228 -408.35228 38.618117 48.021804 21.7131 46.119446 -408.35228 0 128900 -408.3529 -408.3529 6.9554317 9.5001822 0.14966873 11.216444 -408.3529 0 129000 -408.35291 -408.35291 -1.7847755 -4.1939567 -2.4483344 1.2879646 -408.35291 0 129100 -408.35291 -408.35291 -0.49691702 -0.25883138 -0.35111222 -0.88080747 -408.35291 0 129200 -408.35291 -408.35291 -0.026863885 -0.067021549 -0.053487009 0.039916903 -408.35291 0 129300 -408.35291 -408.35291 -0.00074998176 -0.00072504284 -0.00077199868 -0.00075290377 -408.35291 0 129400 -408.35291 -408.35291 3.6734006e-07 4.5019754e-05 -2.7115644e-05 -1.6802089e-05 -408.35291 0 129456 -408.35291 -408.35291 3.5011017e-05 5.8897407e-06 -5.3692758e-06 0.00010451258 -408.35291 0 Loop time of 30.8122 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 = -408.349850465 -408.352914191 -408.352914191 Force two-norm initial, final = 1.06352 9.05513e-08 Force max component initial, final = 0.958879 8.90297e-08 Final line search alpha, max atom move = 1 8.90297e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.48 | 28.48 | 28.48 | 0.0 | 92.43 Neigh | 0.80584 | 0.80584 | 0.80584 | 0.0 | 2.62 Comm | 0.43958 | 0.43958 | 0.43958 | 0.0 | 1.43 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.00 Other | | 1.085 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 68 Dangerous builds = 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 : 129456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129456 -408.26797 -408.26797 170.48295 -317.96123 -41.365392 870.77548 -408.26797 0 129500 -408.26971 -408.26971 10.01876 24.393111 -3.8468137 9.509982 -408.26971 0 129600 -408.26978 -408.26978 6.6667611 3.2267447 18.194704 -1.4211651 -408.26978 0 129700 -408.26979 -408.26979 -0.70097261 -0.19930252 0.88485599 -2.7884713 -408.26979 0 129800 -408.26979 -408.26979 -0.1576734 -0.36919101 -0.10809699 0.0042678102 -408.26979 0 129900 -408.26979 -408.26979 0.0082873406 0.014278422 0.0094959645 0.0010876356 -408.26979 0 130000 -408.26979 -408.26979 8.6031114e-05 0.00013642944 3.1815377e-05 8.9848523e-05 -408.26979 0 130100 -408.26979 -408.26979 2.8984094e-07 -1.885974e-06 1.903297e-07 2.5651671e-06 -408.26979 0 130200 -408.26979 -408.26979 -2.3976806e-09 1.6104774e-08 -1.8375895e-08 -4.9219207e-09 -408.26979 0 130224 -408.26979 -408.26979 -2.2048181e-08 -2.6158515e-08 -6.1451674e-08 2.1465646e-08 -408.26979 0 Loop time of 35.2861 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.267968465 -408.269785236 -408.269785236 Force two-norm initial, final = 0.822997 6.22651e-11 Force max component initial, final = 0.742 5.23703e-11 Final line search alpha, max atom move = 1 5.23703e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.834 | 32.834 | 32.834 | 0.0 | 93.05 Neigh | 0.68648 | 0.68648 | 0.68648 | 0.0 | 1.95 Comm | 0.31752 | 0.31752 | 0.31752 | 0.0 | 0.90 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.00 Other | | 1.446 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130224 -408.21217 -408.21217 114.01053 -222.40284 -27.567539 592.00195 -408.21217 0 130300 -408.21301 -408.21301 0.37637121 7.0831062 10.55016 -16.504152 -408.21301 0 130400 -408.21302 -408.21302 0.88780796 -1.6177307 -2.1141969 6.3953515 -408.21302 0 130500 -408.21302 -408.21302 0.14023934 -1.1394883 0.88804108 0.67216523 -408.21302 0 130600 -408.21302 -408.21302 0.071611587 0.013336894 0.093313185 0.10818468 -408.21302 0 130700 -408.21302 -408.21302 0.014313945 -0.0060928801 0.0067629867 0.042271728 -408.21302 0 130800 -408.21302 -408.21302 0.00050034834 0.00022650152 -0.00048798785 0.0017625313 -408.21302 0 130900 -408.21302 -408.21302 3.8339455e-05 -0.000239241 -9.293515e-05 0.00044719451 -408.21302 0 130917 -408.21302 -408.21302 -8.226682e-05 -0.00013496585 8.4621617e-06 -0.00012029677 -408.21302 0 Loop time of 32.5738 on 1 procs for 693 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.212171349 -408.213022615 -408.213022615 Force two-norm initial, final = 0.56153 1.56015e-07 Force max component initial, final = 0.504539 1.15048e-07 Final line search alpha, max atom move = 1 1.15048e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.534 | 30.534 | 30.534 | 0.0 | 93.74 Neigh | 0.47725 | 0.47725 | 0.47725 | 0.0 | 1.47 Comm | 0.53085 | 0.53085 | 0.53085 | 0.0 | 1.63 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 1.03 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130917 -408.18316 -408.18316 58.984023 -116.52044 -14.301604 307.77411 -408.18316 0 131000 -408.1834 -408.1834 5.8762381 -1.401654 5.3599496 13.670419 -408.1834 0 131100 -408.1834 -408.1834 -1.4454697 -0.90756374 0.67509345 -4.1039388 -408.1834 0 131200 -408.1834 -408.1834 -0.11449931 0.25935853 -0.47658455 -0.1262719 -408.1834 0 131300 -408.1834 -408.1834 -0.01466543 -0.016723967 -0.012851569 -0.014420754 -408.1834 0 131400 -408.1834 -408.1834 -0.0046134154 -0.015914437 -0.007788324 0.0098625148 -408.1834 0 131459 -408.1834 -408.1834 0.0015810033 0.0031421629 0.0030524856 -0.0014516386 -408.1834 0 Loop time of 26.0204 on 1 procs for 542 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 = -408.183157227 -408.183399042 -408.183399042 Force two-norm initial, final = 0.292746 4.16762e-06 Force max component initial, final = 0.262334 2.67851e-06 Final line search alpha, max atom move = 1 2.67851e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.104 | 24.104 | 24.104 | 0.0 | 92.63 Neigh | 0.39287 | 0.39287 | 0.39287 | 0.0 | 1.51 Comm | 0.40916 | 0.40916 | 0.40916 | 0.0 | 1.57 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.00 Other | | 1.113 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 32 Dangerous builds = 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 : 131459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131459 -408.18127 -408.18127 5.4227562 -5.3959117 -1.8915526 23.555733 -408.18127 0 131500 -408.18128 -408.18128 -2.3169564 -7.9178767 0.68304809 0.28395947 -408.18128 0 131600 -408.18128 -408.18128 -1.5922855 -2.5730787 -1.7621733 -0.44160453 -408.18128 0 131700 -408.18128 -408.18128 0.40491688 -0.0099223446 0.87941925 0.34525372 -408.18128 0 131800 -408.18128 -408.18128 0.03340155 0.37024358 -0.27765206 0.0076131337 -408.18128 0 131900 -408.18128 -408.18128 0.031147162 0.027865452 0.034913932 0.030662102 -408.18128 0 131966 -408.18128 -408.18128 0.0015195209 0.018672319 0.003967495 -0.018081251 -408.18128 0 Loop time of 24.1415 on 1 procs for 507 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 = -408.181267743 -408.181284245 -408.181284245 Force two-norm initial, final = 0.0299193 2.27972e-05 Force max component initial, final = 0.0200791 1.59166e-05 Final line search alpha, max atom move = 1 1.59166e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.796 | 22.796 | 22.796 | 0.0 | 94.43 Neigh | 0.020382 | 0.020382 | 0.020382 | 0.0 | 0.08 Comm | 0.27913 | 0.27913 | 0.27913 | 0.0 | 1.16 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.09 Other | | 1.023 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 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 : 131966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131966 -408.20651 -408.20651 -49.716367 101.34437 9.7570243 -260.2505 -408.20651 0 132000 -408.20667 -408.20667 -32.854052 -40.113782 -61.097896 2.6495216 -408.20667 0 132100 -408.20669 -408.20669 -5.3995685 -6.8672892 -2.6460462 -6.68537 -408.20669 0 132200 -408.20669 -408.20669 0.048788117 0.48940211 0.50939891 -0.85243666 -408.20669 0 132300 -408.20669 -408.20669 0.33971153 0.53530237 0.093558018 0.39027421 -408.20669 0 132400 -408.20669 -408.20669 0.0099927042 -0.037658434 -0.01361831 0.081254857 -408.20669 0 132500 -408.20669 -408.20669 -0.0091680221 -0.022378506 -0.10385718 0.098731622 -408.20669 0 132600 -408.20669 -408.20669 -0.0041894956 -0.018258261 0.029766102 -0.024076328 -408.20669 0 132671 -408.20669 -408.20669 -7.3168471e-05 -0.0017650594 0.00099232912 0.00055322491 -408.20669 0 Loop time of 34.1811 on 1 procs for 705 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 = -408.206511357 -408.20669184 -408.20669184 Force two-norm initial, final = 0.248512 9.85999e-06 Force max component initial, final = 0.221841 2.50426e-06 Final line search alpha, max atom move = 1 2.50426e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.848 | 31.848 | 31.848 | 0.0 | 93.18 Neigh | 0.50693 | 0.50693 | 0.50693 | 0.0 | 1.48 Comm | 0.42722 | 0.42722 | 0.42722 | 0.0 | 1.25 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.038515 | 0.038515 | 0.038515 | 0.0 | 0.11 Other | | 1.36 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 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 : 132671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132671 -408.2586 -408.2586 -104.49649 201.58411 22.168449 -537.24202 -408.2586 0 132700 -408.25923 -408.25923 -40.103224 -24.228114 -6.6949374 -89.386621 -408.25923 0 132800 -408.25932 -408.25932 -0.39470275 -1.7280832 -1.9989302 2.5429052 -408.25932 0 132900 -408.25932 -408.25932 0.49247654 0.40204659 0.53981983 0.53556321 -408.25932 0 133000 -408.25932 -408.25932 0.0066977953 0.0075932655 0.011713072 0.00078704832 -408.25932 0 133012 -408.25932 -408.25932 -0.022610085 0.047679573 -0.0046223726 -0.11088746 -408.25932 0 Loop time of 17.168 on 1 procs for 341 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 = -408.258597511 -408.259318973 -408.259318973 Force two-norm initial, final = 0.509285 0.000103904 Force max component initial, final = 0.457929 9.45208e-05 Final line search alpha, max atom move = 1 9.45208e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.477 | 15.477 | 15.477 | 0.0 | 90.15 Neigh | 0.78863 | 0.78863 | 0.78863 | 0.0 | 4.59 Comm | 0.29742 | 0.29742 | 0.29742 | 0.0 | 1.73 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.00 Other | | 0.6036 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 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 : 133012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133012 -408.33687 -408.33687 -157.22024 292.44492 35.916403 -800.02205 -408.33687 0 133100 -408.33843 -408.33843 -4.7905413 16.203663 -9.7376951 -20.837592 -408.33843 0 133200 -408.33847 -408.33847 -1.1934836 -3.8588656 0.5986652 -0.32025047 -408.33847 0 133300 -408.33847 -408.33847 0.21150183 -0.12014829 -0.35542977 1.1100836 -408.33847 0 133400 -408.33848 -408.33848 -0.10461001 -0.2936912 -0.47026342 0.4501246 -408.33848 0 133500 -408.33848 -408.33848 -0.0024899345 -0.012371552 0.018772564 -0.013870815 -408.33848 0 133600 -408.33848 -408.33848 -7.3109854e-05 -3.2016304e-05 -0.0001357106 -5.1602653e-05 -408.33848 0 133620 -408.33848 -408.33848 -5.217e-05 1.6617561e-05 -0.00013427869 -3.8848868e-05 -408.33848 0 Loop time of 29.847 on 1 procs for 608 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 = -408.336871106 -408.338475123 -408.338475123 Force two-norm initial, final = 0.755992 1.39887e-07 Force max component initial, final = 0.681841 1.14429e-07 Final line search alpha, max atom move = 1 1.14429e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.199 | 27.199 | 27.199 | 0.0 | 91.13 Neigh | 0.93259 | 0.93259 | 0.93259 | 0.0 | 3.12 Comm | 0.50375 | 0.50375 | 0.50375 | 0.0 | 1.69 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.00 Other | | 1.21 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 82 Dangerous builds = 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 : 133620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133620 -408.44025 -408.44025 -201.37357 377.92462 54.235863 -1036.2812 -408.44025 0 133700 -408.44293 -408.44293 16.757039 -20.665793 46.662885 24.274025 -408.44293 0 133800 -408.44301 -408.44301 2.8040515 3.6911131 -1.1774651 5.8985064 -408.44301 0 133900 -408.44301 -408.44301 0.0090012714 -1.9424745 -0.2746622 2.2441406 -408.44301 0 134000 -408.44301 -408.44301 -0.062963168 -0.67234028 0.087475487 0.39597529 -408.44301 0 134100 -408.44301 -408.44301 -0.0063522498 -0.0086932991 -0.0026457407 -0.0077177097 -408.44301 0 134200 -408.44301 -408.44301 -0.0003197812 -0.0004751766 -0.0001388956 -0.00034527141 -408.44301 0 134300 -408.44301 -408.44301 -1.681791e-05 -2.8327084e-05 -8.9804658e-06 -1.3146179e-05 -408.44301 0 134400 -408.44301 -408.44301 6.8856711e-08 4.3640485e-08 8.7640322e-08 7.5289326e-08 -408.44301 0 134414 -408.44301 -408.44301 -2.3121212e-09 -1.3753211e-09 2.2603609e-09 -7.8214035e-09 -408.44301 0 Loop time of 38.688 on 1 procs for 794 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 = -408.440253274 -408.44300624 -408.44300624 Force two-norm initial, final = 0.979704 1.19122e-11 Force max component initial, final = 0.883055 6.66548e-12 Final line search alpha, max atom move = 1 6.66548e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.685 | 35.685 | 35.685 | 0.0 | 92.24 Neigh | 0.92243 | 0.92243 | 0.92243 | 0.0 | 2.38 Comm | 0.72542 | 0.72542 | 0.72542 | 0.0 | 1.88 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.00 Other | | 1.353 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134414 -408.56698 -408.56698 -251.08969 432.11483 74.136276 -1259.5202 -408.56698 0 134500 -408.57099 -408.57099 -36.178217 51.152545 -91.961613 -67.725583 -408.57099 0 134600 -408.57109 -408.57109 2.4358217 6.2249349 1.7860716 -0.70354134 -408.57109 0 134700 -408.57109 -408.57109 -1.4488641 -3.860641 -2.3166218 1.8306706 -408.57109 0 134800 -408.57109 -408.57109 0.28849377 -0.52596527 -0.29006038 1.681507 -408.57109 0 134900 -408.57109 -408.57109 -0.02472452 -0.033301733 -0.021261498 -0.019610328 -408.57109 0 134906 -408.57109 -408.57109 -0.0034780134 0.032182775 -0.013664617 -0.028952198 -408.57109 0 Loop time of 24.5734 on 1 procs for 492 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 = -408.566981359 -408.571093312 -408.571093312 Force two-norm initial, final = 1.18332 3.8855e-05 Force max component initial, final = 1.07306 2.74068e-05 Final line search alpha, max atom move = 1 2.74068e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.277 | 22.277 | 22.277 | 0.0 | 90.66 Neigh | 0.97217 | 0.97217 | 0.97217 | 0.0 | 3.96 Comm | 0.31887 | 0.31887 | 0.31887 | 0.0 | 1.30 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.09 Other | | 0.9834 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 134906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134906 -408.71455 -408.71455 -285.72452 479.76562 101.34311 -1438.2823 -408.71455 0 135000 -408.71996 -408.71996 -10.147868 -17.351729 -16.957742 3.8658664 -408.71996 0 135100 -408.72006 -408.72006 1.2843028 0.8433283 1.3285092 1.681071 -408.72006 0 135200 -408.72006 -408.72006 1.4970542 2.9219786 1.3725024 0.19668173 -408.72006 0 135300 -408.72006 -408.72006 1.0765563 0.84276219 1.7247315 0.66217509 -408.72006 0 135400 -408.72006 -408.72006 -0.01723652 -0.024540961 -0.0059545772 -0.021214022 -408.72006 0 135500 -408.72006 -408.72006 7.6918494e-05 -9.503484e-05 9.7783754e-05 0.00022800657 -408.72006 0 135600 -408.72006 -408.72006 -1.6796344e-07 -7.3424077e-08 5.1406233e-07 -9.4452857e-07 -408.72006 0 135694 -408.72006 -408.72006 -2.2178796e-08 -2.2965653e-08 -4.4578921e-08 1.008187e-09 -408.72006 0 Loop time of 38.3652 on 1 procs for 788 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 = -408.714553391 -408.720059149 -408.720059149 Force two-norm initial, final = 1.34908 6.11887e-11 Force max component initial, final = 1.22505 3.79615e-11 Final line search alpha, max atom move = 1 3.79615e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.489 | 35.489 | 35.489 | 0.0 | 92.50 Neigh | 0.96884 | 0.96884 | 0.96884 | 0.0 | 2.53 Comm | 0.58865 | 0.58865 | 0.58865 | 0.0 | 1.53 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.00 Other | | 1.317 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135694 -408.87928 -408.87928 -312.78931 500.27636 135.02392 -1573.6682 -408.87928 0 135700 -408.88375 -408.88375 -115.25265 -166.42544 -269.48025 90.147725 -408.88375 0 135800 -408.88603 -408.88603 1.6732683 -6.97106 -18.286634 30.277498 -408.88603 0 135900 -408.88606 -408.88606 -4.2272664 -8.4641178 -3.6865453 -0.53113597 -408.88606 0 136000 -408.88606 -408.88606 -0.26178296 3.8068011 -2.5930346 -1.9991154 -408.88606 0 136100 -408.88606 -408.88606 -0.043334639 -0.4298948 0.083703196 0.21618768 -408.88606 0 136200 -408.88606 -408.88606 -0.0079578445 0.0073466859 -0.030845751 -0.00037446798 -408.88606 0 136300 -408.88606 -408.88606 -0.010848289 -0.021356332 -0.016593722 0.0054051852 -408.88606 0 136400 -408.88606 -408.88606 0.030822901 0.017167964 0.031937677 0.043363061 -408.88606 0 136500 -408.88606 -408.88606 -9.7749827e-05 -0.0004692413 5.7315178e-05 0.00011867664 -408.88606 0 136556 -408.88606 -408.88606 -7.1100669e-08 -6.5066613e-07 9.2128375e-08 3.4523575e-07 -408.88606 0 Loop time of 42.1292 on 1 procs for 862 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 = -408.879281068 -408.886058272 -408.886058272 Force two-norm initial, final = 1.47199 8.07235e-10 Force max component initial, final = 1.33998 5.53743e-10 Final line search alpha, max atom move = 1 5.53743e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.935 | 38.935 | 38.935 | 0.0 | 92.42 Neigh | 0.88808 | 0.88808 | 0.88808 | 0.0 | 2.11 Comm | 0.6779 | 0.6779 | 0.6779 | 0.0 | 1.61 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.05 Other | | 1.605 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 136556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136556 -409.05615 -409.05615 -331.31791 487.25333 176.36808 -1657.5751 -409.05615 0 136600 -409.06326 -409.06326 5.4962309 -112.61226 -22.114374 151.21533 -409.06326 0 136700 -409.06384 -409.06384 -5.7764144 6.2550273 -13.801296 -9.782975 -409.06384 0 136800 -409.06388 -409.06388 -7.5982842 -8.6659747 -10.343981 -3.7848971 -409.06388 0 136900 -409.06388 -409.06388 -0.60710508 1.2253446 -1.6524388 -1.394221 -409.06388 0 137000 -409.06388 -409.06388 0.015846579 -0.20100608 0.025076688 0.22346913 -409.06388 0 137100 -409.06388 -409.06388 0.20578622 0.2971387 0.15803741 0.16218256 -409.06388 0 137200 -409.06388 -409.06388 0.015821506 0.037866497 0.011458423 -0.0018604028 -409.06388 0 137300 -409.06388 -409.06388 -0.00038907953 -0.0097004955 0.010120166 -0.0015869092 -409.06388 0 137400 -409.06388 -409.06388 -1.3878622e-07 -6.4492655e-07 3.5065252e-07 -1.2208461e-07 -409.06388 0 137500 -409.06388 -409.06388 -1.5791008e-08 -1.0295316e-08 -1.0311812e-08 -2.6765897e-08 -409.06388 0 137576 -409.06388 -409.06388 -2.0818355e-08 2.6649317e-09 -2.7667356e-08 -3.7452641e-08 -409.06388 0 Loop time of 49.8969 on 1 procs for 1020 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 = -409.056149912 -409.06387823 -409.06387823 Force two-norm initial, final = 1.54424 4.00034e-11 Force max component initial, final = 1.41099 3.18876e-11 Final line search alpha, max atom move = 1 3.18876e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.933 | 45.933 | 45.933 | 0.0 | 92.06 Neigh | 1.2323 | 1.2323 | 1.2323 | 0.0 | 2.47 Comm | 0.61251 | 0.61251 | 0.61251 | 0.0 | 1.23 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.022848 | 0.022848 | 0.022848 | 0.0 | 0.05 Other | | 2.096 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 137576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137576 -409.2386 -409.2386 -338.3183 434.77783 226.7725 -1676.5052 -409.2386 0 137600 -409.2458 -409.2458 -53.983439 -240.25988 92.92616 -14.616597 -409.2458 0 137700 -409.24667 -409.24667 21.935934 -28.095041 72.566007 21.336836 -409.24667 0 137800 -409.24674 -409.24674 -0.22111676 0.146375 1.0418998 -1.8516251 -409.24674 0 137900 -409.24674 -409.24674 1.1062547 4.8831727 2.0864316 -3.6508402 -409.24674 0 138000 -409.24674 -409.24674 0.35712937 0.24576122 0.50642906 0.31919783 -409.24674 0 138100 -409.24674 -409.24674 0.0092724222 0.0061188965 0.011596984 0.010101386 -409.24674 0 138200 -409.24674 -409.24674 0.004746787 0.0059824923 -9.3813003e-05 0.0083516816 -409.24674 0 138300 -409.24674 -409.24674 -1.3801466e-07 -9.1140744e-08 -2.1835832e-07 -1.0454492e-07 -409.24674 0 138400 -409.24674 -409.24674 4.7514665e-08 3.7083826e-08 6.1001009e-08 4.4459159e-08 -409.24674 0 138477 -409.24674 -409.24674 2.9624615e-09 6.7926888e-10 1.1928465e-09 7.0152692e-09 -409.24674 0 Loop time of 44.7284 on 1 procs for 901 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 = -409.238603453 -409.246744056 -409.246744056 Force two-norm initial, final = 1.55474 7.72025e-12 Force max component initial, final = 1.42665 5.97114e-12 Final line search alpha, max atom move = 1 5.97114e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.732 | 40.732 | 40.732 | 0.0 | 91.07 Neigh | 1.7285 | 1.7285 | 1.7285 | 0.0 | 3.86 Comm | 0.67075 | 0.67075 | 0.67075 | 0.0 | 1.50 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0021706 | 0.0021706 | 0.0021706 | 0.0 | 0.00 Other | | 1.594 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 142 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138477 -409.41848 -409.41848 -329.71905 344.38797 286.01565 -1619.5608 -409.41848 0 138500 -409.42545 -409.42545 7.2862737 -10.987258 -46.900813 79.746893 -409.42545 0 138600 -409.42628 -409.42628 -8.8915173 -5.4360749 -3.4608871 -17.77759 -409.42628 0 138700 -409.42631 -409.42631 2.822413 -0.30003167 4.1207464 4.6465243 -409.42631 0 138800 -409.42631 -409.42631 -1.1745394 0.87258423 -2.7696258 -1.6265765 -409.42631 0 138900 -409.42631 -409.42631 -0.03314899 -0.027097628 -0.03983302 -0.032516321 -409.42631 0 139000 -409.42631 -409.42631 -0.00054199293 -0.0017647592 -0.0011507222 0.0012895026 -409.42631 0 139005 -409.42631 -409.42631 0.00015568011 0.00013901595 6.100922e-05 0.00026701516 -409.42631 0 Loop time of 26.6007 on 1 procs for 528 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 = -409.418481092 -409.426314757 -409.426314757 Force two-norm initial, final = 1.49717 5.26993e-07 Force max component initial, final = 1.37777 2.27207e-07 Final line search alpha, max atom move = 1 2.27207e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.74 | 23.74 | 23.74 | 0.0 | 89.25 Neigh | 1.3593 | 1.3593 | 1.3593 | 0.0 | 5.11 Comm | 0.43665 | 0.43665 | 0.43665 | 0.0 | 1.64 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.00 Other | | 1.063 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 139005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139005 -409.58634 -409.58634 -306.69443 215.56989 352.42749 -1488.0807 -409.58634 0 139100 -409.59306 -409.59306 -8.609644 -4.1950391 1.129567 -22.76346 -409.59306 0 139200 -409.59312 -409.59312 -1.30021 0.33353266 -5.8500543 1.6158916 -409.59312 0 139300 -409.59312 -409.59312 -0.16878197 0.20335243 -0.27459946 -0.43509889 -409.59312 0 139400 -409.59312 -409.59312 0.0022286667 0.0030688815 0.001622812 0.0019943066 -409.59312 0 139500 -409.59312 -409.59312 2.3068406e-06 -9.1612417e-06 -7.6692171e-06 2.3750981e-05 -409.59312 0 139565 -409.59312 -409.59312 1.685098e-06 2.624963e-06 3.3652421e-06 -9.3491096e-07 -409.59312 0 Loop time of 27.79 on 1 procs for 560 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 = -409.586342135 -409.593121768 -409.593121768 Force two-norm initial, final = 1.37664 3.72947e-09 Force max component initial, final = 1.26554 2.86099e-09 Final line search alpha, max atom move = 1 2.86099e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.127 | 25.127 | 25.127 | 0.0 | 90.42 Neigh | 1.1234 | 1.1234 | 1.1234 | 0.0 | 4.04 Comm | 0.64462 | 0.64462 | 0.64462 | 0.0 | 2.32 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.00 Other | | 0.8932 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 139565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139565 -409.73232 -409.73232 -261.29869 58.469986 425.3349 -1267.7009 -409.73232 0 139600 -409.73701 -409.73701 33.764397 19.355806 16.251063 65.686322 -409.73701 0 139700 -409.73739 -409.73739 -11.656759 4.930223 -13.472786 -26.427715 -409.73739 0 139800 -409.73741 -409.73741 -4.1593342 -3.3153723 -5.3122813 -3.850349 -409.73741 0 139900 -409.73741 -409.73741 -1.9980883 -0.038805694 -2.0012143 -3.9542449 -409.73741 0 140000 -409.73741 -409.73741 -1.3805153 -2.0071806 -0.6553929 -1.4789723 -409.73741 0 140100 -409.73741 -409.73741 -0.052891358 -0.086823848 -0.064834557 -0.0070156696 -409.73741 0 140200 -409.73741 -409.73741 -0.068821369 0.011301419 -0.16747252 -0.050293005 -409.73741 0 140300 -409.73741 -409.73741 -0.0001675955 0.016892587 -0.011966061 -0.0054293123 -409.73741 0 140400 -409.73741 -409.73741 -1.0168483e-06 -7.9510611e-07 -1.1529915e-06 -1.1024473e-06 -409.73741 0 140500 -409.73741 -409.73741 -8.4311232e-09 -9.5426396e-09 1.8972873e-09 -1.7648017e-08 -409.73741 0 140545 -409.73741 -409.73741 2.8621532e-09 -2.2069834e-09 -4.8155758e-09 1.5609019e-08 -409.73741 0 Loop time of 46.1054 on 1 procs for 980 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 = -409.732321933 -409.737410926 -409.737410926 Force two-norm initial, final = 1.19251 1.62301e-11 Force max component initial, final = 1.07784 1.32744e-11 Final line search alpha, max atom move = 1 1.32744e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.735 | 42.735 | 42.735 | 0.0 | 92.69 Neigh | 1.2614 | 1.2614 | 1.2614 | 0.0 | 2.74 Comm | 0.61052 | 0.61052 | 0.61052 | 0.0 | 1.32 Output | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.00 Modify | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.05 Other | | 1.475 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 101 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140545 -409.84746 -409.84746 -210.27765 -136.28802 496.38122 -990.92614 -409.84746 0 140600 -409.85042 -409.85042 -22.214721 3.907529 -62.343075 -8.2086164 -409.85042 0 140700 -409.85064 -409.85064 1.6288128 -3.4924973 -2.3037657 10.682702 -409.85064 0 140800 -409.85065 -409.85065 0.69505651 2.053716 -2.350552 2.3820055 -409.85065 0 140900 -409.85065 -409.85065 0.025404212 0.026463104 0.027495412 0.022254119 -409.85065 0 141000 -409.85065 -409.85065 0.0001338664 0.00011227203 0.0001532216 0.00013610558 -409.85065 0 141100 -409.85065 -409.85065 3.0894645e-07 3.3046534e-06 -1.4296129e-06 -9.4820122e-07 -409.85065 0 141200 -409.85065 -409.85065 4.7778884e-08 7.7602414e-09 1.4947156e-07 -1.3895148e-08 -409.85065 0 141222 -409.85065 -409.85065 -5.0628579e-09 3.5749756e-08 3.9170576e-09 -5.4855387e-08 -409.85065 0 Loop time of 31.8457 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 = -409.847455175 -409.850645784 -409.850645784 Force two-norm initial, final = 0.989838 6.05966e-11 Force max component initial, final = 0.842333 4.66385e-11 Final line search alpha, max atom move = 1 4.66385e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 91.80 Neigh | 1.1494 | 1.1494 | 1.1494 | 0.0 | 3.61 Comm | 0.34291 | 0.34291 | 0.34291 | 0.0 | 1.08 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.021949 | 0.021949 | 0.021949 | 0.0 | 0.07 Other | | 1.098 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 141222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141222 -409.92551 -409.92551 -141.10487 -321.43603 559.40914 -661.28773 -409.92551 0 141300 -409.927 -409.927 -37.80181 -36.474432 -51.831377 -25.09962 -409.927 0 141400 -409.92704 -409.92704 -6.9035987 -5.4734569 -9.9916971 -5.2456422 -409.92704 0 141500 -409.92704 -409.92704 0.17463368 -0.27545684 -0.25643688 1.0557947 -409.92704 0 141600 -409.92704 -409.92704 0.010984608 0.030636743 -0.073319098 0.075636179 -409.92704 0 141700 -409.92704 -409.92704 -0.014441359 0.014800821 -0.059121904 0.00099700571 -409.92704 0 141800 -409.92704 -409.92704 -0.0024561591 -0.0034259921 -0.0039091289 -3.3356406e-05 -409.92704 0 141900 -409.92704 -409.92704 4.3412828e-05 -1.1305682e-05 -0.00013110275 0.00027264692 -409.92704 0 142000 -409.92704 -409.92704 -3.4041414e-08 -9.1942144e-07 1.4515426e-06 -6.3424538e-07 -409.92704 0 142019 -409.92704 -409.92704 9.9146191e-08 1.1219326e-08 1.7546262e-07 1.1075663e-07 -409.92704 0 Loop time of 37.0124 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92550535 -409.927037406 -409.927037406 Force two-norm initial, final = 0.808083 1.77517e-10 Force max component initial, final = 0.562032 1.49068e-10 Final line search alpha, max atom move = 1 1.49068e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.286 | 34.286 | 34.286 | 0.0 | 92.63 Neigh | 0.82631 | 0.82631 | 0.82631 | 0.0 | 2.23 Comm | 0.4822 | 0.4822 | 0.4822 | 0.0 | 1.30 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.01 Other | | 1.415 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 142019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142019 -409.96448 -409.96448 -71.776841 -490.85679 606.19305 -330.66678 -409.96448 0 142100 -409.96499 -409.96499 10.21715 1.5397919 4.8068797 24.304777 -409.96499 0 142200 -409.96499 -409.96499 -0.47566711 1.2924271 1.5344481 -4.2538766 -409.96499 0 142300 -409.96499 -409.96499 -0.034540175 -2.1843817 1.8372615 0.24349974 -409.96499 0 142400 -409.96499 -409.96499 -0.024747066 -0.085911131 -0.022543403 0.034213336 -409.96499 0 142500 -409.96499 -409.96499 -0.02537836 -0.0623524 -0.017935723 0.0041530438 -409.96499 0 142600 -409.96499 -409.96499 -0.00027065021 -0.00050814437 0.0014970881 -0.0018008944 -409.96499 0 142700 -409.96499 -409.96499 -2.0092429e-05 -7.0399067e-05 -1.5921009e-05 2.6042788e-05 -409.96499 0 142800 -409.96499 -409.96499 -4.9453213e-08 -1.1297937e-07 3.5145355e-08 -7.0525626e-08 -409.96499 0 142900 -409.96499 -409.96499 -1.006362e-08 -2.2125501e-08 7.7179456e-09 -1.5783303e-08 -409.96499 0 142907 -409.96499 -409.96499 5.9095057e-09 1.8942766e-08 -9.823067e-09 8.6088181e-09 -409.96499 0 Loop time of 40.6118 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 = -409.9644759 -409.9649908 -409.9649908 Force two-norm initial, final = 0.726548 2.11411e-11 Force max component initial, final = 0.515152 1.61012e-11 Final line search alpha, max atom move = 1 1.61012e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.987 | 37.987 | 37.987 | 0.0 | 93.54 Neigh | 0.50361 | 0.50361 | 0.50361 | 0.0 | 1.24 Comm | 0.54858 | 0.54858 | 0.54858 | 0.0 | 1.35 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0020192 | 0.0020192 | 0.0020192 | 0.0 | 0.00 Other | | 1.57 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 142907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142907 -409.96719 -409.96719 -2.982414 -624.75359 630.67668 -14.870337 -409.96719 0 143000 -409.96739 -409.96739 2.8309262 2.0378561 4.8644235 1.5904989 -409.96739 0 143100 -409.96739 -409.96739 -0.078337606 0.029744985 -0.12232969 -0.14242811 -409.96739 0 143200 -409.96739 -409.96739 -0.21650476 -0.18203081 -0.15512497 -0.31235851 -409.96739 0 143300 -409.96739 -409.96739 0.00026144944 -0.00011920012 -0.00068235289 0.0015859013 -409.96739 0 143400 -409.96739 -409.96739 4.8536695e-07 -4.411959e-06 1.5462886e-05 -9.5948258e-06 -409.96739 0 143500 -409.96739 -409.96739 2.0382866e-09 1.2357404e-08 -4.1652754e-08 3.5410209e-08 -409.96739 0 143541 -409.96739 -409.96739 -3.5826837e-08 1.1402701e-08 -1.1711765e-07 -1.765564e-09 -409.96739 0 Loop time of 29.8845 on 1 procs for 634 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 = -409.967186861 -409.96739318 -409.96739318 Force two-norm initial, final = 0.754855 1.01288e-10 Force max component initial, final = 0.53593 9.94883e-11 Final line search alpha, max atom move = 1 9.94883e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.053 | 28.053 | 28.053 | 0.0 | 93.87 Neigh | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.39 Comm | 0.42582 | 0.42582 | 0.42582 | 0.0 | 1.42 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 1.286 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 143541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143541 -409.93157 -409.93157 65.592906 -6.4150065 -106.22798 309.42171 -409.93157 0 143600 -409.93187 -409.93187 -1.7428624 0.43663818 -2.7226989 -2.9425264 -409.93187 0 143700 -409.93188 -409.93188 1.9817165 5.3175421 -2.7201724 3.3477798 -409.93188 0 143800 -409.93188 -409.93188 0.5438642 3.3290101 -0.2342118 -1.4632057 -409.93188 0 143900 -409.93188 -409.93188 0.82321412 0.6864216 0.90638938 0.87683139 -409.93188 0 144000 -409.93188 -409.93188 0.015075364 0.050363342 0.045345798 -0.050483048 -409.93188 0 144100 -409.93188 -409.93188 -0.0027407026 -0.0033512457 -0.011193012 0.0063221496 -409.93188 0 144200 -409.93188 -409.93188 0.0023853689 0.0029145248 0.002084777 0.0021568048 -409.93188 0 144300 -409.93188 -409.93188 -3.2200403e-06 -8.5993629e-06 -1.0654115e-05 9.5933565e-06 -409.93188 0 144334 -409.93188 -409.93188 -1.6921912e-07 -1.3414877e-07 -2.0847715e-07 -1.6503144e-07 -409.93188 0 Loop time of 37.9901 on 1 procs for 793 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 = -409.931566352 -409.931880711 -409.931880711 Force two-norm initial, final = 0.292223 3.03871e-10 Force max component initial, final = 0.262937 1.77176e-10 Final line search alpha, max atom move = 1 1.77176e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.844 | 35.844 | 35.844 | 0.0 | 94.35 Neigh | 0.42792 | 0.42792 | 0.42792 | 0.0 | 1.13 Comm | 0.4405 | 0.4405 | 0.4405 | 0.0 | 1.16 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.00 Other | | 1.275 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71662 ave 71662 max 71662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71662 Ave neighs/atom = 617.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144334 -409.89766 -409.89766 63.372136 -703.72792 591.79414 302.05018 -409.89766 0 144400 -409.89815 -409.89815 5.2508894 0.27723009 3.6133181 11.86212 -409.89815 0 144500 -409.89815 -409.89815 0.35858766 -0.20496851 1.5709912 -0.2902597 -409.89815 0 144600 -409.89815 -409.89815 0.032262704 -0.28928393 0.21255828 0.17351377 -409.89815 0 144700 -409.89815 -409.89815 -7.3558595e-05 0.0034672741 -0.0038491584 0.00016120851 -409.89815 0 144800 -409.89815 -409.89815 -1.4926794e-06 -1.3934679e-06 -1.6209183e-06 -1.463652e-06 -409.89815 0 144870 -409.89815 -409.89815 1.7462359e-07 1.4987095e-07 6.81944e-08 3.0580541e-07 -409.89815 0 Loop time of 25.894 on 1 procs for 536 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 = -409.897659908 -409.898153409 -409.898153409 Force two-norm initial, final = 0.827199 3.08625e-10 Force max component initial, final = 0.598034 2.5986e-10 Final line search alpha, max atom move = 1 2.5986e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 93.68 Neigh | 0.39353 | 0.39353 | 0.39353 | 0.0 | 1.52 Comm | 0.23651 | 0.23651 | 0.23651 | 0.0 | 0.91 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.07 Other | | 0.9883 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144870 -409.84472 -409.84472 100.98672 -730.85359 562.31634 471.4974 -409.84472 0 144900 -409.84555 -409.84555 -13.219503 -25.238033 58.520037 -72.940512 -409.84555 0 145000 -409.8456 -409.8456 1.2270474 0.35921478 3.9942887 -0.6723612 -409.8456 0 145100 -409.8456 -409.8456 -0.19320077 -0.26171499 0.83135681 -1.1492441 -409.8456 0 145200 -409.8456 -409.8456 -0.082885595 -0.018784307 -0.19778119 -0.032091293 -409.8456 0 145300 -409.8456 -409.8456 -0.0035254472 -0.0024665597 -0.0048487726 -0.0032610094 -409.8456 0 145400 -409.8456 -409.8456 1.4154112e-08 3.8117863e-08 -1.1084011e-07 1.1518458e-07 -409.8456 0 145500 -409.8456 -409.8456 1.3953926e-08 2.5397464e-08 3.0278964e-09 1.3436418e-08 -409.8456 0 145509 -409.8456 -409.8456 4.0404773e-09 -2.818876e-10 8.2591621e-10 1.1577403e-08 -409.8456 0 Loop time of 30.9534 on 1 procs for 639 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 = -409.844720218 -409.845601669 -409.845601669 Force two-norm initial, final = 0.890501 1.15878e-11 Force max component initial, final = 0.621114 9.83814e-12 Final line search alpha, max atom move = 1 9.83814e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.66 | 28.66 | 28.66 | 0.0 | 92.59 Neigh | 0.48371 | 0.48371 | 0.48371 | 0.0 | 1.56 Comm | 0.45184 | 0.45184 | 0.45184 | 0.0 | 1.46 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.06 Other | | 1.339 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145509 -409.78254 -409.78254 120.13436 -706.89844 509.35158 557.94995 -409.78254 0 145600 -409.78364 -409.78364 -1.7767423 -5.1667884 6.6238692 -6.7873077 -409.78364 0 145700 -409.78365 -409.78365 0.99007402 -0.21275035 2.7509776 0.43199477 -409.78365 0 145800 -409.78365 -409.78365 2.2270824 2.0384999 -1.8258091 6.4685564 -409.78365 0 145900 -409.78365 -409.78365 0.2853947 0.58253089 0.090324917 0.18332829 -409.78365 0 146000 -409.78365 -409.78365 0.11369158 0.078611625 0.067758981 0.19470412 -409.78365 0 146100 -409.78365 -409.78365 0.036622657 0.080016134 0.10091449 -0.071062658 -409.78365 0 146200 -409.78365 -409.78365 0.0044353817 0.02501868 0.0033368825 -0.015049418 -409.78365 0 146300 -409.78365 -409.78365 1.7901334e-06 1.3024835e-06 2.2036556e-06 1.8642612e-06 -409.78365 0 146400 -409.78365 -409.78365 -3.9734294e-08 -2.94207e-08 -5.5834723e-08 -3.394746e-08 -409.78365 0 146406 -409.78365 -409.78365 -1.2923195e-08 -1.5934451e-08 -5.4474168e-09 -1.7387716e-08 -409.78365 0 Loop time of 43.151 on 1 procs for 897 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782543214 -409.78365249 -409.78365249 Force two-norm initial, final = 0.893593 2.77406e-11 Force max component initial, final = 0.600801 1.47765e-11 Final line search alpha, max atom move = 1 1.47765e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.59 | 40.59 | 40.59 | 0.0 | 94.07 Neigh | 0.42988 | 0.42988 | 0.42988 | 0.0 | 1.00 Comm | 0.67702 | 0.67702 | 0.67702 | 0.0 | 1.57 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0023766 | 0.0023766 | 0.0023766 | 0.0 | 0.01 Other | | 1.451 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146406 -409.71982 -409.71982 122.02749 -639.51069 435.08201 570.51116 -409.71982 0 146500 -409.72091 -409.72091 -3.8372645 -4.3973543 3.7728812 -10.887321 -409.72091 0 146600 -409.72091 -409.72091 2.0742682 -0.091392015 2.2727411 4.0414555 -409.72091 0 146700 -409.72091 -409.72091 0.080418792 0.1084599 -0.028716807 0.16151329 -409.72091 0 146800 -409.72091 -409.72091 -0.015145279 0.0074024125 -0.019239358 -0.033598892 -409.72091 0 146900 -409.72091 -409.72091 2.6212476e-06 3.0150304e-06 -8.2345663e-07 5.6721689e-06 -409.72091 0 147000 -409.72091 -409.72091 -1.2156991e-06 -4.2055958e-06 -1.2169726e-06 1.775471e-06 -409.72091 0 147100 -409.72091 -409.72091 -2.1147156e-08 -4.1788883e-08 -2.6480052e-08 4.827466e-09 -409.72091 0 147200 -409.72091 -409.72091 2.1096837e-09 8.7290397e-10 3.3616745e-09 2.0944725e-09 -409.72091 0 147211 -409.72091 -409.72091 5.0094406e-09 4.3469441e-09 5.7626447e-09 4.918733e-09 -409.72091 0 Loop time of 39.0111 on 1 procs for 805 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 = -409.719822037 -409.720911011 -409.720911011 Force two-norm initial, final = 0.832623 7.65371e-12 Force max component initial, final = 0.543576 4.89759e-12 Final line search alpha, max atom move = 1 4.89759e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.346 | 36.346 | 36.346 | 0.0 | 93.17 Neigh | 0.69876 | 0.69876 | 0.69876 | 0.0 | 1.79 Comm | 0.50561 | 0.50561 | 0.50561 | 0.0 | 1.30 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.00 Other | | 1.458 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 147211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147211 -409.6637 -409.6637 110.20002 -531.04023 349.67568 511.96463 -409.6637 0 147300 -409.66454 -409.66454 -2.2222506 -0.021539505 -1.4316232 -5.2135893 -409.66454 0 147400 -409.66455 -409.66455 -3.0471977 -3.2455354 -4.048179 -1.8478786 -409.66455 0 147500 -409.66455 -409.66455 0.78663965 0.70735076 0.94301409 0.70955411 -409.66455 0 147600 -409.66456 -409.66456 -0.056343696 -0.20447888 0.6512761 -0.61582831 -409.66456 0 147700 -409.66456 -409.66456 0.0034360835 0.0017042464 0.015076455 -0.0064724507 -409.66456 0 147800 -409.66456 -409.66456 0.0019562833 -0.00021279501 0.00012404594 0.0059575988 -409.66456 0 147900 -409.66456 -409.66456 1.6033714e-05 -0.0002301256 0.00032756223 -4.9335498e-05 -409.66456 0 148000 -409.66456 -409.66456 7.4749103e-08 1.4815834e-07 -2.4597412e-07 3.2206309e-07 -409.66456 0 148097 -409.66456 -409.66456 -2.5374412e-09 3.2392287e-09 -1.1923861e-08 1.0723091e-09 -409.66456 0 Loop time of 41.9316 on 1 procs for 886 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 = -409.663700485 -409.664555194 -409.664555194 Force two-norm initial, final = 0.708787 2.63286e-11 Force max component initial, final = 0.45142 1.01353e-11 Final line search alpha, max atom move = 1 1.01353e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.548 | 39.548 | 39.548 | 0.0 | 94.31 Neigh | 0.48357 | 0.48357 | 0.48357 | 0.0 | 1.15 Comm | 0.55558 | 0.55558 | 0.55558 | 0.0 | 1.32 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.00 Other | | 1.342 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 148097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148097 -409.61956 -409.61956 89.723013 -400.73755 259.69817 410.20842 -409.61956 0 148100 -409.61968 -409.61968 -67.825221 -76.330637 -286.14749 159.00246 -409.61968 0 148200 -409.62009 -409.62009 0.10831935 5.0862098 -3.1174908 -1.643761 -409.62009 0 148300 -409.62009 -409.62009 0.78940375 1.6976061 0.5323283 0.13827689 -409.62009 0 148400 -409.62009 -409.62009 -0.10131199 -0.19396297 -0.10836789 -0.0016051101 -409.62009 0 148500 -409.62009 -409.62009 0.0026195058 0.0027735375 0.0026170276 0.0024679523 -409.62009 0 148519 -409.62009 -409.62009 -0.0004949226 -0.0022879073 0.0032153109 -0.0024121713 -409.62009 0 Loop time of 19.5412 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 = -409.619560383 -409.620090978 -409.620090978 Force two-norm initial, final = 0.547191 3.97619e-06 Force max component initial, final = 0.348734 2.73333e-06 Final line search alpha, max atom move = 1 2.73333e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 92.45 Neigh | 0.49148 | 0.49148 | 0.49148 | 0.0 | 2.52 Comm | 0.2889 | 0.2889 | 0.2889 | 0.0 | 1.48 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.01 Other | | 0.694 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148519 -409.59113 -409.59113 55.36502 -251.64997 158.28911 259.45591 -409.59113 0 148600 -409.59134 -409.59134 1.3428244 6.4464145 -3.0252506 0.6073093 -409.59134 0 148700 -409.59135 -409.59135 -0.67343371 -1.3320961 -0.88326802 0.19506296 -409.59135 0 148800 -409.59135 -409.59135 -0.34326834 0.039531998 -0.4477025 -0.62163451 -409.59135 0 148900 -409.59135 -409.59135 0.0096325477 -0.072316618 -0.098080873 0.19929513 -409.59135 0 149000 -409.59135 -409.59135 -0.0012769003 0.0042880294 -0.0027760399 -0.0053426902 -409.59135 0 149100 -409.59135 -409.59135 -8.3808344e-05 -0.0002689572 -0.00034258681 0.00036011898 -409.59135 0 149200 -409.59135 -409.59135 1.1124878e-05 1.3706117e-05 1.1477151e-05 8.191364e-06 -409.59135 0 149300 -409.59135 -409.59135 2.80815e-08 -2.7445327e-08 1.1994812e-07 -8.258294e-09 -409.59135 0 149400 -409.59135 -409.59135 3.3147702e-09 1.2225682e-08 8.4784768e-09 -1.0759848e-08 -409.59135 0 149500 -409.59135 -409.59135 -4.1843058e-09 -5.4172083e-09 -3.7795507e-09 -3.3561583e-09 -409.59135 0 149600 -409.59135 -409.59135 1.1754011e-09 1.0608714e-09 -9.0273274e-10 3.3680647e-09 -409.59135 0 149700 -409.59135 -409.59135 -4.3556093e-09 2.1396608e-09 -3.6658888e-09 -1.15406e-08 -409.59135 0 149800 -409.59135 -409.59135 -1.509863e-09 2.5091861e-11 -7.0368754e-11 -4.4843122e-09 -409.59135 0 149900 -409.59135 -409.59135 -8.3545369e-09 -9.377922e-09 -5.2447643e-09 -1.0440924e-08 -409.59135 0 149906 -409.59135 -409.59135 5.5260166e-10 1.9713374e-10 -7.8175383e-11 1.5388466e-09 -409.59135 0 Loop time of 63.188 on 1 procs for 1387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.591126913 -409.591347837 -409.591347837 Force two-norm initial, final = 0.343547 2.63727e-12 Force max component initial, final = 0.220589 1.30827e-12 Final line search alpha, max atom move = 1 1.30827e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.667 | 59.667 | 59.667 | 0.0 | 94.43 Neigh | 0.27988 | 0.27988 | 0.27988 | 0.0 | 0.44 Comm | 0.89134 | 0.89134 | 0.89134 | 0.0 | 1.41 Output | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.00 Modify | 0.0039005 | 0.0039005 | 0.0039005 | 0.0 | 0.01 Other | | 2.345 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 149906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149906 -409.58055 -409.58055 22.253257 -90.772916 58.247471 99.285218 -409.58055 0 150000 -409.58059 -409.58059 -0.23983465 0.10148916 -3.298021 2.4770279 -409.58059 0 150100 -409.58059 -409.58059 -0.020744877 -0.081911342 -0.54319686 0.56287357 -409.58059 0 150200 -409.58059 -409.58059 0.17070571 0.29321043 0.28014836 -0.061241655 -409.58059 0 150300 -409.58059 -409.58059 -0.0025985356 -0.037811425 0.012568876 0.017446943 -409.58059 0 150338 -409.58059 -409.58059 -0.027631559 -0.032158064 -0.0044869293 -0.046249685 -409.58059 0 Loop time of 19.7845 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580553466 -409.580590572 -409.580590572 Force two-norm initial, final = 0.128268 4.86078e-05 Force max component initial, final = 0.084416 3.93226e-05 Final line search alpha, max atom move = 1 3.93226e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.532 | 18.532 | 18.532 | 0.0 | 93.67 Neigh | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.72 Comm | 0.28993 | 0.28993 | 0.28993 | 0.0 | 1.47 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.8193 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 150338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150338 -409.58859 -409.58859 -17.747179 67.746877 -45.430472 -75.557942 -409.58859 0 150400 -409.58861 -409.58861 -7.9079787 -5.0175138 -7.6593505 -11.047072 -409.58861 0 150500 -409.58861 -409.58861 0.83057021 0.50067136 0.9941542 0.99688507 -409.58861 0 150600 -409.58861 -409.58861 -0.47970669 0.42984646 -0.98367725 -0.88528927 -409.58861 0 150700 -409.58861 -409.58861 -0.34454774 -0.25249275 -0.24830326 -0.53284723 -409.58861 0 150800 -409.58861 -409.58861 -0.0025588266 0.0070938236 0.012266483 -0.027036786 -409.58861 0 150866 -409.58861 -409.58861 5.5829757e-05 -0.00061924472 -0.00062700102 0.001413735 -409.58861 0 Loop time of 23.9587 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 = -409.588588957 -409.588613342 -409.588613342 Force two-norm initial, final = 0.0976636 1.41992e-06 Force max component initial, final = 0.0642433 1.20204e-06 Final line search alpha, max atom move = 1 1.20204e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.526 | 22.526 | 22.526 | 0.0 | 94.02 Neigh | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.59 Comm | 0.32452 | 0.32452 | 0.32452 | 0.0 | 1.35 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.017537 | 0.017537 | 0.017537 | 0.0 | 0.07 Other | | 0.9482 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150866 -409.61464 -409.61464 -48.880128 228.87009 -142.12788 -233.3826 -409.61464 0 150900 -409.61481 -409.61481 36.038281 45.248797 17.930419 44.935626 -409.61481 0 151000 -409.61482 -409.61482 -2.2359985 -2.7063744 -0.032012192 -3.9696089 -409.61482 0 151100 -409.61482 -409.61482 -0.32003446 -0.16503216 -0.46739705 -0.32767416 -409.61482 0 151200 -409.61482 -409.61482 -0.0031910655 0.0051281975 -0.0052757305 -0.0094256636 -409.61482 0 151300 -409.61482 -409.61482 -1.8577787e-06 -1.9106e-06 -1.8292994e-06 -1.8334365e-06 -409.61482 0 151400 -409.61482 -409.61482 3.1347349e-08 1.7164011e-08 7.0198381e-08 6.6796553e-09 -409.61482 0 151469 -409.61482 -409.61482 5.738018e-09 3.6871687e-09 1.1349751e-08 2.177134e-09 -409.61482 0 Loop time of 27.8645 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 = -409.614640601 -409.614823568 -409.614823568 Force two-norm initial, final = 0.310398 1.68611e-11 Force max component initial, final = 0.198431 9.65026e-12 Final line search alpha, max atom move = 1 9.65026e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.873 | 25.873 | 25.873 | 0.0 | 92.85 Neigh | 0.41823 | 0.41823 | 0.41823 | 0.0 | 1.50 Comm | 0.47574 | 0.47574 | 0.47574 | 0.0 | 1.71 Output | 0.020669 | 0.020669 | 0.020669 | 0.0 | 0.07 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.01 Other | | 1.075 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 151469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151469 -409.65665 -409.65665 -82.607916 373.95421 -240.5235 -381.25446 -409.65665 0 151500 -409.65709 -409.65709 7.5133665 6.2179023 5.6591673 10.66303 -409.65709 0 151600 -409.65713 -409.65713 0.13372781 -0.24022276 0.41856906 0.22283714 -409.65713 0 151700 -409.65713 -409.65713 0.011405901 0.00083384615 0.02481464 0.0085692172 -409.65713 0 151783 -409.65713 -409.65713 0.0047335096 -0.0072225658 0.0062170685 0.015206026 -409.65713 0 Loop time of 14.6748 on 1 procs for 314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.656653746 -409.657126876 -409.657126876 Force two-norm initial, final = 0.509248 2.29513e-05 Force max component initial, final = 0.324145 1.29291e-05 Final line search alpha, max atom move = 1 1.29291e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 92.60 Neigh | 0.38056 | 0.38056 | 0.38056 | 0.0 | 2.59 Comm | 0.24907 | 0.24907 | 0.24907 | 0.0 | 1.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.01 Other | | 0.4547 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151783 -409.71115 -409.71115 -101.51586 505.33117 -326.49656 -483.3822 -409.71115 0 151800 -409.71183 -409.71183 6.4973195 -7.8051943 30.34771 -3.0505574 -409.71183 0 151900 -409.71193 -409.71193 -0.33788841 -0.7292888 -0.73907896 0.45470251 -409.71193 0 152000 -409.71194 -409.71194 -0.060763053 0.087404402 -0.16757277 -0.10212079 -409.71194 0 152100 -409.71194 -409.71194 -0.015084099 0.034582752 -0.090071674 0.010236625 -409.71194 0 152200 -409.71194 -409.71194 0.0084830482 0.006677771 0.0073158085 0.011455565 -409.71194 0 152260 -409.71194 -409.71194 -9.8820297e-06 -3.9629507e-06 -8.2238889e-06 -1.7459249e-05 -409.71194 0 Loop time of 22.1227 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 = -409.711145048 -409.711935095 -409.711935095 Force two-norm initial, final = 0.670231 1.70552e-08 Force max component initial, final = 0.429607 1.48442e-08 Final line search alpha, max atom move = 1 1.48442e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 92.09 Neigh | 0.59762 | 0.59762 | 0.59762 | 0.0 | 2.70 Comm | 0.38494 | 0.38494 | 0.38494 | 0.0 | 1.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.01 Other | | 0.7665 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152260 -409.77293 -409.77293 -116.19207 608.41883 -411.45586 -545.53918 -409.77293 0 152300 -409.77391 -409.77391 -1.9718291 -16.401827 14.214387 -3.7280466 -409.77391 0 152400 -409.77397 -409.77397 -0.78121822 -3.5852699 1.7219091 -0.48029387 -409.77397 0 152500 -409.77397 -409.77397 0.91713308 0.42409245 0.64028031 1.6870265 -409.77397 0 152600 -409.77397 -409.77397 0.016098099 0.030081401 0.0054157687 0.012797126 -409.77397 0 152700 -409.77397 -409.77397 -1.3199195e-06 -2.9337146e-05 -1.4391302e-05 3.9768689e-05 -409.77397 0 152800 -409.77397 -409.77397 5.0960286e-09 2.2562868e-09 7.6980497e-09 5.3337494e-09 -409.77397 0 152838 -409.77397 -409.77397 -2.10176e-09 -3.4211247e-09 -2.2892775e-11 -2.8612625e-09 -409.77397 0 Loop time of 27.1884 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 = -409.772932695 -409.773968571 -409.773968571 Force two-norm initial, final = 0.79293 5.08575e-12 Force max component initial, final = 0.517205 2.90708e-12 Final line search alpha, max atom move = 1 2.90708e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.729 | 24.729 | 24.729 | 0.0 | 90.95 Neigh | 0.96656 | 0.96656 | 0.96656 | 0.0 | 3.56 Comm | 0.48995 | 0.48995 | 0.48995 | 0.0 | 1.80 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 1.001 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 152838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152838 -409.8352 -409.8352 -114.65255 682.23558 -483.12673 -543.06649 -409.8352 0 152900 -409.83624 -409.83624 14.841351 32.824114 7.8322057 3.8677341 -409.83624 0 153000 -409.83629 -409.83629 0.044940444 0.71463974 -0.35473698 -0.22508143 -409.83629 0 153100 -409.83629 -409.83629 0.28236654 1.5507429 0.37331928 -1.0769626 -409.83629 0 153200 -409.83629 -409.83629 -0.49130313 -0.14262118 -0.72531399 -0.60597423 -409.83629 0 153300 -409.83629 -409.83629 -0.0021401292 -0.059159314 -0.026607391 0.079346318 -409.83629 0 153400 -409.83629 -409.83629 -1.8633565e-05 -0.00018892271 0.00010748172 2.5540303e-05 -409.83629 0 153500 -409.83629 -409.83629 -1.5287261e-05 -2.0699001e-05 -5.1795281e-06 -1.9983254e-05 -409.83629 0 153600 -409.83629 -409.83629 -2.0126516e-07 -2.0791648e-07 -2.3173516e-07 -1.6414382e-07 -409.83629 0 153625 -409.83629 -409.83629 -1.7231399e-08 -6.4693217e-09 -2.8333914e-08 -1.6890961e-08 -409.83629 0 Loop time of 36.7513 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 = -409.835201465 -409.836287823 -409.836287823 Force two-norm initial, final = 0.861385 3.20685e-11 Force max component initial, final = 0.579903 2.40879e-11 Final line search alpha, max atom move = 1 2.40879e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.077 | 34.077 | 34.077 | 0.0 | 92.72 Neigh | 0.91606 | 0.91606 | 0.91606 | 0.0 | 2.49 Comm | 0.44158 | 0.44158 | 0.44158 | 0.0 | 1.20 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.00 Other | | 1.314 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 83 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 : 153625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153625 -409.88958 -409.88958 -98.551542 713.22448 -538.57206 -470.30705 -409.88958 0 153700 -409.89045 -409.89045 9.977642 -16.563392 35.767395 10.728924 -409.89045 0 153800 -409.89047 -409.89047 2.2362205 6.5410025 2.8909871 -2.7233282 -409.89047 0 153900 -409.89047 -409.89047 1.113669 1.5632506 1.4107418 0.36701445 -409.89047 0 154000 -409.89047 -409.89047 -0.168565 -0.11860016 -0.20576927 -0.18132558 -409.89047 0 154100 -409.89047 -409.89047 0.0041031609 0.0015394801 0.0043777265 0.0063922762 -409.89047 0 154200 -409.89047 -409.89047 0.0014512858 -0.0016860414 -0.00038059108 0.0064204898 -409.89047 0 154300 -409.89047 -409.89047 4.0801701e-05 1.956333e-05 1.9583224e-05 8.3258549e-05 -409.89047 0 154400 -409.89047 -409.89047 -1.5894463e-08 -6.9814217e-08 -6.2096529e-08 8.4227357e-08 -409.89047 0 154421 -409.89047 -409.89047 1.2175781e-08 -6.4105327e-09 -4.5488586e-09 4.7486736e-08 -409.89047 0 Loop time of 36.9552 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 = -409.889578277 -409.890473477 -409.890473477 Force two-norm initial, final = 0.868919 4.53588e-11 Force max component initial, final = 0.606189 4.03641e-11 Final line search alpha, max atom move = 1 4.03641e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.135 | 34.135 | 34.135 | 0.0 | 92.37 Neigh | 0.93374 | 0.93374 | 0.93374 | 0.0 | 2.53 Comm | 0.48197 | 0.48197 | 0.48197 | 0.0 | 1.30 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.00 Other | | 1.402 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 154421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154421 -409.92662 -409.92662 -67.971777 696.35369 -578.89925 -321.36977 -409.92662 0 154500 -409.92715 -409.92715 -0.46262388 -3.0592168 1.3617463 0.3095988 -409.92715 0 154600 -409.92716 -409.92716 -1.5776794 -2.0417648 -1.6238389 -1.0674346 -409.92716 0 154700 -409.92716 -409.92716 0.0093635027 0.069009027 -0.0096755636 -0.031242955 -409.92716 0 154728 -409.92716 -409.92716 0.012416909 0.016341534 0.019916724 0.00099246847 -409.92716 0 Loop time of 14.5848 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.926622648 -409.927156638 -409.927156638 Force two-norm initial, final = 0.821912 3.00652e-05 Force max component initial, final = 0.591806 1.6931e-05 Final line search alpha, max atom move = 1 1.6931e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.169 | 13.169 | 13.169 | 0.0 | 90.29 Neigh | 0.5933 | 0.5933 | 0.5933 | 0.0 | 4.07 Comm | 0.19313 | 0.19313 | 0.19313 | 0.0 | 1.32 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.14 Other | | 0.6086 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9345 ave 9345 max 9345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72406 ave 72406 max 72406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72406 Ave neighs/atom = 624.19 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 : 154728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154728 -409.937 -409.937 -15.953643 629.98822 -590.45338 -87.395763 -409.937 0 154800 -409.93722 -409.93722 2.9828792 -7.54102 9.2836933 7.2059642 -409.93722 0 154900 -409.93722 -409.93722 -0.015539605 0.45478621 -0.44292161 -0.058483417 -409.93722 0 155000 -409.93722 -409.93722 -0.035080205 -0.043356747 -0.0055312791 -0.05635259 -409.93722 0 155100 -409.93722 -409.93722 -0.028501358 -0.055036705 -0.0049835064 -0.025483862 -409.93722 0 155200 -409.93722 -409.93722 -6.4287634e-06 -2.9776105e-05 6.3986037e-05 -5.3496222e-05 -409.93722 0 155300 -409.93722 -409.93722 1.495611e-08 -4.9578992e-08 -5.7083642e-08 1.5153096e-07 -409.93722 0 155400 -409.93722 -409.93722 3.7003678e-10 4.834843e-09 -1.087228e-08 7.1475478e-09 -409.93722 0 155436 -409.93722 -409.93722 -1.8516653e-09 -4.8719027e-09 7.5344227e-09 -8.2175159e-09 -409.93722 0 Loop time of 32.286 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 = -409.936996061 -409.937217007 -409.937217007 Force two-norm initial, final = 0.738278 1.0711e-11 Force max component initial, final = 0.535377 6.98356e-12 Final line search alpha, max atom move = 1 6.98356e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.585 | 30.585 | 30.585 | 0.0 | 94.73 Neigh | 0.17081 | 0.17081 | 0.17081 | 0.0 | 0.53 Comm | 0.42073 | 0.42073 | 0.42073 | 0.0 | 1.30 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.01 Other | | 1.107 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155436 -409.91295 -409.91295 43.482432 507.957 -586.29182 208.78211 -409.91295 0 155500 -409.91325 -409.91325 0.31133714 4.1013933 -1.3532875 -1.8140944 -409.91325 0 155600 -409.91325 -409.91325 -0.013007198 -1.1733956 0.47036221 0.66401178 -409.91325 0 155700 -409.91325 -409.91325 0.93871027 1.7401105 0.38691288 0.68910747 -409.91325 0 155800 -409.91325 -409.91325 -0.00071205174 -0.020701752 0.016760124 0.0018054724 -409.91325 0 155900 -409.91325 -409.91325 -2.393878e-05 1.2271009e-05 -4.0364763e-05 -4.3722585e-05 -409.91325 0 156000 -409.91325 -409.91325 -2.5808709e-09 1.1242563e-08 -3.9569092e-10 -1.8589485e-08 -409.91325 0 156100 -409.91325 -409.91325 -4.6389414e-09 2.8517032e-09 -1.4818873e-09 -1.528664e-08 -409.91325 0 156200 -409.91325 -409.91325 -7.059318e-09 -9.4682604e-09 -9.3266286e-09 -2.3830651e-09 -409.91325 0 156244 -409.91325 -409.91325 -1.2636014e-09 -2.2315959e-09 -2.440778e-09 8.8156964e-10 -409.91325 0 Loop time of 36.8476 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 = -409.912945897 -409.913248813 -409.913248813 Force two-norm initial, final = 0.68588 3.88214e-12 Force max component initial, final = 0.498236 2.07492e-12 Final line search alpha, max atom move = 1 2.07492e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.818 | 34.818 | 34.818 | 0.0 | 94.49 Neigh | 0.23156 | 0.23156 | 0.23156 | 0.0 | 0.63 Comm | 0.39101 | 0.39101 | 0.39101 | 0.0 | 1.06 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.01823 | 0.01823 | 0.01823 | 0.0 | 0.05 Other | | 1.389 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156244 -409.85014 -409.85014 118.24581 350.69745 -550.56458 554.60456 -409.85014 0 156300 -409.85118 -409.85118 -17.60669 -22.974936 20.413104 -50.258237 -409.85118 0 156400 -409.85121 -409.85121 -0.87666415 -0.62525385 -0.52054851 -1.4841901 -409.85121 0 156500 -409.85121 -409.85121 -0.35138844 -0.25433434 -0.26033508 -0.5394959 -409.85121 0 156600 -409.85121 -409.85121 0.0038678235 0.0040740368 0.0036915551 0.0038378787 -409.85121 0 156700 -409.85121 -409.85121 -7.0043175e-07 -6.5401249e-07 -6.640604e-07 -7.8322236e-07 -409.85121 0 156800 -409.85121 -409.85121 -1.7216487e-08 -2.3880749e-08 -1.0405204e-08 -1.7363507e-08 -409.85121 0 156900 -409.85121 -409.85121 -2.668911e-09 2.781545e-09 -4.2046439e-09 -6.5836341e-09 -409.85121 0 156930 -409.85121 -409.85121 -1.7179803e-09 -1.7346259e-09 -1.8498818e-09 -1.569433e-09 -409.85121 0 Loop time of 31.4177 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 = -409.850138407 -409.851214928 -409.851214928 Force two-norm initial, final = 0.745686 3.28485e-12 Force max component initial, final = 0.471323 1.57267e-12 Final line search alpha, max atom move = 1 1.57267e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.445 | 29.445 | 29.445 | 0.0 | 93.72 Neigh | 0.46976 | 0.46976 | 0.46976 | 0.0 | 1.50 Comm | 0.47047 | 0.47047 | 0.47047 | 0.0 | 1.50 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.01 Other | | 1.031 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156930 -409.74891 -409.74891 193.62086 166.78653 -498.23657 912.31261 -409.74891 0 157000 -409.75144 -409.75144 -52.764386 -15.77945 -43.577771 -98.935937 -409.75144 0 157100 -409.75149 -409.75149 -2.3100032 -2.7004698 -3.9609873 -0.26855234 -409.75149 0 157200 -409.7515 -409.7515 -1.1817212 -0.46420401 -0.5270861 -2.5538735 -409.7515 0 157300 -409.7515 -409.7515 -0.40786033 -0.57328761 -1.3069103 0.65661693 -409.7515 0 157395 -409.7515 -409.7515 0.035438102 0.040880619 0.014578849 0.050854838 -409.7515 0 Loop time of 21.885 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 = -409.748906224 -409.751496681 -409.751496681 Force two-norm initial, final = 0.932075 6.57574e-05 Force max component initial, final = 0.775384 4.32147e-05 Final line search alpha, max atom move = 1 4.32147e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.957 | 19.957 | 19.957 | 0.0 | 91.19 Neigh | 0.70746 | 0.70746 | 0.70746 | 0.0 | 3.23 Comm | 0.47134 | 0.47134 | 0.47134 | 0.0 | 2.15 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.00 Other | | 0.7481 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 157395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157395 -409.61433 -409.61433 257.27282 -31.238772 -432.895 1235.9522 -409.61433 0 157400 -409.61727 -409.61727 -110.03808 -204.86492 -17.472853 -107.77646 -409.61727 0 157500 -409.61883 -409.61883 20.990999 -11.053352 -7.3906805 81.417029 -409.61883 0 157600 -409.61886 -409.61886 -1.0588625 2.7904854 -3.6765847 -2.2904882 -409.61886 0 157700 -409.61886 -409.61886 0.23414378 0.042936036 0.19408602 0.46540928 -409.61886 0 157800 -409.61886 -409.61886 0.2841943 0.0078319321 0.58963769 0.25511327 -409.61886 0 157900 -409.61886 -409.61886 -0.068988001 0.053664769 -0.19156714 -0.069061633 -409.61886 0 158000 -409.61886 -409.61886 0.020397181 -0.025872627 0.04066606 0.04639811 -409.61886 0 158100 -409.61886 -409.61886 0.0043200245 0.0055989128 0.012989709 -0.0056285484 -409.61886 0 158200 -409.61886 -409.61886 -7.6194898e-05 3.0845771e-05 2.8332064e-05 -0.00028776253 -409.61886 0 158300 -409.61886 -409.61886 -6.9934389e-06 -5.546964e-06 -3.6496788e-06 -1.1783674e-05 -409.61886 0 158400 -409.61886 -409.61886 -4.3609636e-06 -2.0009188e-06 -2.969199e-06 -8.112773e-06 -409.61886 0 158500 -409.61886 -409.61886 1.5401065e-08 -4.1992131e-08 4.3769509e-08 4.4425817e-08 -409.61886 0 158600 -409.61886 -409.61886 3.1699847e-08 4.8835742e-08 7.8127245e-08 -3.1863446e-08 -409.61886 0 158656 -409.61886 -409.61886 -8.8726629e-09 -1.6327512e-08 -9.0932281e-09 -1.1972481e-09 -409.61886 0 Loop time of 57.7504 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.614328657 -409.618859224 -409.618859224 Force two-norm initial, final = 1.16744 1.8531e-11 Force max component initial, final = 1.0506 1.38825e-11 Final line search alpha, max atom move = 1 1.38825e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.928 | 53.928 | 53.928 | 0.0 | 93.38 Neigh | 0.86472 | 0.86472 | 0.86472 | 0.0 | 1.50 Comm | 0.84761 | 0.84761 | 0.84761 | 0.0 | 1.47 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.023287 | 0.023287 | 0.023287 | 0.0 | 0.04 Other | | 2.086 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 158656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158656 -409.45487 -409.45487 311.1999 -205.38212 -361.25778 1500.2396 -409.45487 0 158700 -409.46105 -409.46105 0.10116613 -9.8240065 -10.811132 20.938637 -409.46105 0 158800 -409.46127 -409.46127 -3.6293865 -5.8981167 -4.5006833 -0.48935942 -409.46127 0 158900 -409.46128 -409.46128 1.2877761 1.955494 0.090989326 1.8168449 -409.46128 0 159000 -409.46128 -409.46128 0.31629944 -0.032546746 -0.23867376 1.2201188 -409.46128 0 159100 -409.46128 -409.46128 -0.078357552 -0.064497885 -0.062493364 -0.10808141 -409.46128 0 159200 -409.46128 -409.46128 0.0037209486 0.0047712352 0.0042514571 0.0021401535 -409.46128 0 159300 -409.46128 -409.46128 -7.3381541e-05 -0.00015438466 -0.00030080058 0.00023504062 -409.46128 0 159400 -409.46128 -409.46128 -1.553746e-07 -4.7277672e-07 -6.5405247e-07 6.607054e-07 -409.46128 0 159458 -409.46128 -409.46128 2.2348433e-08 -1.0305908e-07 -3.8780668e-08 2.0888504e-07 -409.46128 0 Loop time of 36.9911 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 = -409.454867384 -409.461277088 -409.461277088 Force two-norm initial, final = 1.38901 2.01606e-10 Force max component initial, final = 1.27551 1.77552e-10 Final line search alpha, max atom move = 1 1.77552e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.319 | 34.319 | 34.319 | 0.0 | 92.78 Neigh | 0.80037 | 0.80037 | 0.80037 | 0.0 | 2.16 Comm | 0.34348 | 0.34348 | 0.34348 | 0.0 | 0.93 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.01 Other | | 1.526 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 159458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159458 -409.2806 -409.2806 342.51027 -355.21818 -294.66237 1677.4114 -409.2806 0 159500 -409.28804 -409.28804 35.018126 72.081255 85.760905 -52.787781 -409.28804 0 159600 -409.28833 -409.28833 -2.2014628 -3.9935718 0.73558762 -3.3464042 -409.28833 0 159700 -409.28834 -409.28834 -0.056566134 0.11683801 -0.24722701 -0.039309412 -409.28834 0 159800 -409.28834 -409.28834 -0.12807595 -0.050393864 -0.15325898 -0.18057501 -409.28834 0 159900 -409.28834 -409.28834 -0.0016322682 -0.0026157597 -0.0025667661 0.0002857212 -409.28834 0 160000 -409.28834 -409.28834 4.0570738e-07 -2.4155103e-06 2.5595475e-06 1.073085e-06 -409.28834 0 160100 -409.28834 -409.28834 -2.5602246e-09 -1.1213186e-08 7.3929842e-09 -3.8604718e-09 -409.28834 0 160110 -409.28834 -409.28834 2.3845798e-09 6.3451116e-09 -9.2765962e-09 1.0085224e-08 -409.28834 0 Loop time of 30.4891 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 = -409.280600526 -409.288338514 -409.288338514 Force two-norm initial, final = 1.55142 1.36589e-11 Force max component initial, final = 1.42649 8.57449e-12 Final line search alpha, max atom move = 1 8.57449e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.987 | 27.987 | 27.987 | 0.0 | 91.79 Neigh | 0.92349 | 0.92349 | 0.92349 | 0.0 | 3.03 Comm | 0.42691 | 0.42691 | 0.42691 | 0.0 | 1.40 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.00 Other | | 1.149 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 160110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160110 -409.10142 -409.10142 353.4392 -465.27503 -233.25102 1758.8437 -409.10142 0 160200 -409.10966 -409.10966 -69.402742 -22.903111 -99.656138 -85.648978 -409.10966 0 160300 -409.10969 -409.10969 -2.4785242 -8.1666188 -2.1964405 2.9274867 -409.10969 0 160400 -409.10969 -409.10969 2.5456061 5.136168 1.7162495 0.78440066 -409.10969 0 160500 -409.10969 -409.10969 0.34085273 1.508333 0.47178798 -0.95756283 -409.10969 0 160600 -409.1097 -409.1097 -0.18743869 -0.27002716 -0.041022541 -0.25126636 -409.1097 0 160700 -409.1097 -409.1097 -0.0031363548 -0.0026533841 -0.0050192012 -0.0017364791 -409.1097 0 160800 -409.1097 -409.1097 -0.0002063038 -0.00015389092 -0.00010098554 -0.00036403496 -409.1097 0 160900 -409.1097 -409.1097 9.1577014e-09 -2.0460991e-08 -5.2495265e-08 1.0042936e-07 -409.1097 0 161000 -409.1097 -409.1097 -1.4978129e-08 -5.3251906e-09 -1.1236334e-08 -2.8372862e-08 -409.1097 0 161100 -409.1097 -409.1097 4.9976445e-09 -4.0609888e-12 1.0364416e-08 4.6325781e-09 -409.1097 0 161123 -409.1097 -409.1097 1.8107122e-10 -7.155482e-10 1.5390694e-09 -2.8030755e-10 -409.1097 0 Loop time of 46.7901 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 = -409.101421826 -409.109695016 -409.109695016 Force two-norm initial, final = 1.63419 3.4437e-12 Force max component initial, final = 1.49616 1.30958e-12 Final line search alpha, max atom move = 1 1.30958e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.313 | 43.313 | 43.313 | 0.0 | 92.57 Neigh | 0.96844 | 0.96844 | 0.96844 | 0.0 | 2.07 Comm | 0.82373 | 0.82373 | 0.82373 | 0.0 | 1.76 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.04 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.00 Other | | 1.662 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 161123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161123 -408.92604 -408.92604 350.55712 -526.30044 -179.97184 1757.9436 -408.92604 0 161200 -408.9339 -408.9339 0.84057776 95.978949 -50.078654 -43.378562 -408.9339 0 161300 -408.93405 -408.93405 -0.0017721522 -0.092816381 0.12550976 -0.038009835 -408.93405 0 161400 -408.93405 -408.93405 0.21446033 0.15643343 0.17781513 0.30913242 -408.93405 0 161500 -408.93405 -408.93405 0.15911412 0.22907253 -0.71132844 0.95959828 -408.93405 0 161600 -408.93405 -408.93405 0.034823454 0.039097151 0.0051049142 0.060268296 -408.93405 0 161700 -408.93405 -408.93405 0.00013927622 0.00066469898 -0.00013999989 -0.00010687042 -408.93405 0 161800 -408.93405 -408.93405 6.4662275e-06 9.3809016e-06 2.1697026e-05 -1.1679245e-05 -408.93405 0 161900 -408.93405 -408.93405 -5.2792791e-07 -1.8564508e-07 -6.8912278e-07 -7.0901588e-07 -408.93405 0 162000 -408.93405 -408.93405 -2.5656481e-08 -4.9044465e-08 7.0306102e-10 -2.862804e-08 -408.93405 0 162100 -408.93405 -408.93405 7.7771123e-09 9.8872671e-09 -1.5399001e-09 1.498397e-08 -408.93405 0 162160 -408.93405 -408.93405 7.7008579e-09 1.0754059e-08 1.0737643e-08 1.6108716e-09 -408.93405 0 Loop time of 47.7239 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.926037904 -408.934051622 -408.934051622 Force two-norm initial, final = 1.64084 1.32113e-11 Force max component initial, final = 1.49584 9.15581e-12 Final line search alpha, max atom move = 1 9.15581e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.432 | 44.432 | 44.432 | 0.0 | 93.10 Neigh | 0.76902 | 0.76902 | 0.76902 | 0.0 | 1.61 Comm | 0.77514 | 0.77514 | 0.77514 | 0.0 | 1.62 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.04 Other | | 1.729 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162160 -408.76144 -408.76144 334.7596 -542.82474 -135.27233 1682.3759 -408.76144 0 162200 -408.76822 -408.76822 -14.212118 -1.991706 -20.105517 -20.539132 -408.76822 0 162300 -408.76857 -408.76857 -0.52193057 -0.37667473 -0.33170294 -0.85741403 -408.76857 0 162400 -408.76857 -408.76857 -4.5246652 -4.4025091 0.29072235 -9.4622089 -408.76857 0 162500 -408.76857 -408.76857 0.16466665 0.4238968 -0.24284123 0.31294437 -408.76857 0 162600 -408.76857 -408.76857 0.025975802 0.090162082 0.13991401 -0.15214869 -408.76857 0 162700 -408.76857 -408.76857 0.0029018056 0.011234926 0.0081616719 -0.010691181 -408.76857 0 162800 -408.76857 -408.76857 0.00064511371 0.0013203736 0.00049382366 0.00012114389 -408.76857 0 162900 -408.76857 -408.76857 -2.8980335e-06 2.4420548e-06 -1.0448551e-05 -6.8760408e-07 -408.76857 0 163000 -408.76857 -408.76857 5.8945715e-08 5.2810246e-08 6.606306e-08 5.796384e-08 -408.76857 0 163041 -408.76857 -408.76857 7.3843851e-09 4.2103853e-09 -6.1634981e-09 2.4106268e-08 -408.76857 0 Loop time of 40.7515 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.761436146 -408.768573369 -408.768573369 Force two-norm initial, final = 1.57597 2.24621e-11 Force max component initial, final = 1.43198 2.05149e-11 Final line search alpha, max atom move = 1 2.05149e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.72 | 37.72 | 37.72 | 0.0 | 92.56 Neigh | 0.84836 | 0.84836 | 0.84836 | 0.0 | 2.08 Comm | 0.38909 | 0.38909 | 0.38909 | 0.0 | 0.95 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.01 Other | | 1.792 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71434 ave 71434 max 71434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71434 Ave neighs/atom = 615.81 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 : 163041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163041 -408.61297 -408.61297 305.70241 -524.18283 -98.429652 1539.7197 -408.61297 0 163100 -408.61862 -408.61862 15.90724 10.909903 28.667061 8.1447557 -408.61862 0 163200 -408.61882 -408.61882 3.9673721 -1.3268927 2.0052375 11.223771 -408.61882 0 163300 -408.61883 -408.61883 0.99512798 1.6212537 1.408639 -0.044508719 -408.61883 0 163400 -408.61883 -408.61883 0.48007496 -1.8703379 1.6993646 1.6111982 -408.61883 0 163500 -408.61883 -408.61883 0.59379896 -0.082692035 0.88743016 0.97665874 -408.61883 0 163600 -408.61883 -408.61883 0.005372608 -0.0029105761 0.031924848 -0.012896448 -408.61883 0 163700 -408.61883 -408.61883 0.0025357302 0.0033745465 0.0014876454 0.0027449987 -408.61883 0 163800 -408.61883 -408.61883 6.2445007e-07 -0.00017897218 0.00018532719 -4.4816585e-06 -408.61883 0 163834 -408.61883 -408.61883 8.3908282e-06 5.230764e-06 1.4766486e-05 5.1752342e-06 -408.61883 0 Loop time of 36.9967 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.612970996 -408.61882807 -408.61882807 Force two-norm initial, final = 1.44719 1.44571e-08 Force max component initial, final = 1.31096 1.25753e-08 Final line search alpha, max atom move = 1 1.25753e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.88 | 33.88 | 33.88 | 0.0 | 91.58 Neigh | 1.2358 | 1.2358 | 1.2358 | 0.0 | 3.34 Comm | 0.59143 | 0.59143 | 0.59143 | 0.0 | 1.60 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.06 Other | | 1.267 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 Neighbor list builds = 101 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 : 163834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163834 -408.48457 -408.48457 263.88188 -478.45356 -71.452065 1341.5513 -408.48457 0 163900 -408.4889 -408.4889 -127.96242 -64.998518 -209.29589 -109.59285 -408.4889 0 164000 -408.48898 -408.48898 -3.900133 -5.7317216 -0.87444429 -5.0942332 -408.48898 0 164100 -408.48898 -408.48898 -3.3578188 -5.8754048 -3.1954145 -1.0026372 -408.48898 0 164200 -408.48898 -408.48898 -0.027986787 -0.2631478 -0.37491639 0.55410383 -408.48898 0 164300 -408.48898 -408.48898 -0.18418993 -0.076506772 -0.20098321 -0.27507981 -408.48898 0 164400 -408.48898 -408.48898 -0.00078163004 -0.0023928923 0.0021039838 -0.0020559816 -408.48898 0 164500 -408.48898 -408.48898 -0.0013967181 -0.0012084718 -0.00053157617 -0.0024501064 -408.48898 0 164600 -408.48898 -408.48898 -6.1410962e-07 4.7499611e-06 4.674604e-06 -1.1266894e-05 -408.48898 0 164700 -408.48898 -408.48898 4.9270148e-07 3.1165392e-07 2.3807104e-07 9.2837949e-07 -408.48898 0 164778 -408.48898 -408.48898 1.2929728e-08 2.2818686e-08 1.1292235e-08 4.678261e-09 -408.48898 0 Loop time of 43.0329 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.484574148 -408.488982501 -408.488982501 Force two-norm initial, final = 1.26593 3.30761e-11 Force max component initial, final = 1.14256 1.94424e-11 Final line search alpha, max atom move = 1 1.94424e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.201 | 40.201 | 40.201 | 0.0 | 93.42 Neigh | 0.67466 | 0.67466 | 0.67466 | 0.0 | 1.57 Comm | 0.66547 | 0.66547 | 0.66547 | 0.0 | 1.55 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.018445 | 0.018445 | 0.018445 | 0.0 | 0.04 Other | | 1.472 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164778 -408.37901 -408.37901 216.00776 -409.31457 -52.285793 1109.6237 -408.37901 0 164800 -408.38173 -408.38173 -73.838035 5.0491523 -139.74896 -86.814296 -408.38173 0 164900 -408.38199 -408.38199 12.901079 17.905197 4.8514643 15.946576 -408.38199 0 165000 -408.382 -408.382 0.40072934 -0.02722792 0.29410003 0.93531593 -408.382 0 165100 -408.382 -408.382 0.028819765 0.052199136 0.032569697 0.001690462 -408.382 0 165200 -408.382 -408.382 -0.0070982555 0.083315592 0.020709403 -0.12531976 -408.382 0 165300 -408.382 -408.382 -2.7765491e-05 -0.00019390462 0.00024874466 -0.00013813652 -408.382 0 165400 -408.382 -408.382 3.8579577e-07 7.6937098e-07 3.6636291e-07 2.165343e-08 -408.382 0 165460 -408.382 -408.382 1.200184e-09 -6.2495204e-09 -8.5122989e-09 1.8362371e-08 -408.382 0 Loop time of 31.6027 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 = -408.37900952 -408.381999612 -408.381999612 Force two-norm initial, final = 1.05043 2.29564e-11 Force max component initial, final = 0.945271 1.56412e-11 Final line search alpha, max atom move = 1 1.56412e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.28 | 29.28 | 29.28 | 0.0 | 92.65 Neigh | 0.66584 | 0.66584 | 0.66584 | 0.0 | 2.11 Comm | 0.34647 | 0.34647 | 0.34647 | 0.0 | 1.10 Output | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.05 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.01 Other | | 1.292 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 58 Dangerous builds = 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 : 165460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165460 -408.29813 -408.29813 168.4353 -318.63945 -34.05362 857.99897 -408.29813 0 165500 -408.29982 -408.29982 -5.0579086 -10.589745 -5.8018361 1.2178549 -408.29982 0 165600 -408.2999 -408.2999 -8.7542068 -3.9241887 -7.0529961 -15.285436 -408.2999 0 165700 -408.2999 -408.2999 0.00067755583 0.0069523358 0.0055286661 -0.010448334 -408.2999 0 165800 -408.2999 -408.2999 0.00041006422 0.0010965713 0.0075702119 -0.0074365905 -408.2999 0 165900 -408.2999 -408.2999 -4.0267233e-08 -4.4831429e-07 -4.9217809e-08 3.767304e-07 -408.2999 0 165970 -408.2999 -408.2999 9.3827127e-08 1.6447384e-07 7.5247334e-08 4.1760205e-08 -408.2999 0 Loop time of 23.5401 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 = -408.298125148 -408.29989699 -408.29989699 Force two-norm initial, final = 0.812249 1.59596e-10 Force max component initial, final = 0.73107 1.40181e-10 Final line search alpha, max atom move = 1 1.40181e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.81 | 21.81 | 21.81 | 0.0 | 92.65 Neigh | 0.5359 | 0.5359 | 0.5359 | 0.0 | 2.28 Comm | 0.31491 | 0.31491 | 0.31491 | 0.0 | 1.34 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.00 Other | | 0.8774 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165970 -408.24316 -408.24316 115.02773 -217.77081 -21.304327 584.15834 -408.24316 0 166000 -408.24394 -408.24394 9.0929567 -1.670477 48.712828 -19.763481 -408.24394 0 166100 -408.24399 -408.24399 3.1952614 5.228412 1.7535509 2.6038214 -408.24399 0 166200 -408.24399 -408.24399 -2.7716894 -2.2096645 -4.7920406 -1.3133632 -408.24399 0 166300 -408.24399 -408.24399 0.0179564 0.64421918 0.016837526 -0.60718751 -408.24399 0 166379 -408.24399 -408.24399 0.0052915372 0.0079798515 0.00052335642 0.0073714036 -408.24399 0 Loop time of 18.732 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.243161492 -408.243990253 -408.243990253 Force two-norm initial, final = 0.5533 1.88803e-05 Force max component initial, final = 0.497823 6.80177e-06 Final line search alpha, max atom move = 1 6.80177e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.569 | 17.569 | 17.569 | 0.0 | 93.79 Neigh | 0.28017 | 0.28017 | 0.28017 | 0.0 | 1.50 Comm | 0.2406 | 0.2406 | 0.2406 | 0.0 | 1.28 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.641 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 26 Dangerous builds = 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 : 166379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166379 -408.21486 -408.21486 55.5602 -117.21652 -12.509734 296.40686 -408.21486 0 166400 -408.21506 -408.21506 -4.9141554 -18.35398 -29.29507 32.906584 -408.21506 0 166500 -408.21509 -408.21509 -0.087621495 0.010284739 -0.663652 0.39050277 -408.21509 0 166600 -408.21509 -408.21509 0.62548603 -0.33211807 0.045743848 2.1628323 -408.21509 0 166700 -408.21509 -408.21509 0.023459229 0.082538105 0.019817222 -0.03197764 -408.21509 0 166800 -408.21509 -408.21509 -0.00076505822 -0.0025056462 0.0067953891 -0.0065849176 -408.21509 0 166900 -408.21509 -408.21509 -2.2034708e-06 -3.0678981e-05 -4.2909133e-05 6.6977702e-05 -408.21509 0 167000 -408.21509 -408.21509 7.3036088e-06 6.4573758e-06 7.9958947e-06 7.457556e-06 -408.21509 0 167096 -408.21509 -408.21509 -4.6188622e-08 -2.5019372e-08 -7.4847447e-08 -3.8699046e-08 -408.21509 0 Loop time of 32.5173 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 = -408.214859215 -408.215088301 -408.215088301 Force two-norm initial, final = 0.283624 8.16642e-11 Force max component initial, final = 0.252629 6.37955e-11 Final line search alpha, max atom move = 1 6.37955e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.662 | 30.662 | 30.662 | 0.0 | 94.30 Neigh | 0.19083 | 0.19083 | 0.19083 | 0.0 | 0.59 Comm | 0.52736 | 0.52736 | 0.52736 | 0.0 | 1.62 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.01 Other | | 1.135 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 16 Dangerous builds = 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 : 167096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167096 -408.21355 -408.21355 4.595578 -3.1476104 -1.3153273 18.249672 -408.21355 0 167100 -408.21356 -408.21356 1.5412091 1.7519613 -5.298935 8.170601 -408.21356 0 167200 -408.21357 -408.21357 0.45762788 -0.33153081 0.018829482 1.685585 -408.21357 0 167300 -408.21357 -408.21357 0.091958854 0.075334625 0.43709398 -0.23655204 -408.21357 0 167400 -408.21357 -408.21357 0.3463385 0.45811351 -0.026821296 0.60772329 -408.21357 0 167500 -408.21357 -408.21357 -0.084341197 -0.00693344 -0.17006974 -0.076020412 -408.21357 0 167518 -408.21357 -408.21357 -0.0040916216 -0.06905569 -0.00048580474 0.05726663 -408.21357 0 Loop time of 19.0517 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.213553569 -408.213569467 -408.213569467 Force two-norm initial, final = 0.0264257 8.03862e-05 Force max component initial, final = 0.0155552 5.88602e-05 Final line search alpha, max atom move = 1 5.88602e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 95.10 Neigh | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.13 Comm | 0.2223 | 0.2223 | 0.2223 | 0.0 | 1.17 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.6847 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 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 : 167518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167518 -408.23926 -408.23926 -50.544982 103.68817 8.2474007 -263.57052 -408.23926 0 167600 -408.23944 -408.23944 0.55737004 3.6469692 -1.0590992 -0.91575986 -408.23944 0 167700 -408.23944 -408.23944 -2.2894187 -4.4462214 -1.832302 -0.58973265 -408.23944 0 167800 -408.23944 -408.23944 0.010438765 0.071835907 -0.0073300561 -0.033189556 -408.23944 0 167900 -408.23944 -408.23944 -0.13339839 -0.12156301 -0.12788479 -0.15074736 -408.23944 0 168000 -408.23944 -408.23944 -0.00011334374 0.00032120231 -0.00028476196 -0.00037647158 -408.23944 0 168008 -408.23944 -408.23944 -0.0018519706 -0.0035336882 0.00067654422 -0.0026987678 -408.23944 0 Loop time of 22.4911 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 = -408.239258625 -408.239444407 -408.239444407 Force two-norm initial, final = 0.251981 3.93155e-06 Force max component initial, final = 0.224656 3.0117e-06 Final line search alpha, max atom move = 1 3.0117e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.091 | 21.091 | 21.091 | 0.0 | 93.77 Neigh | 0.337 | 0.337 | 0.337 | 0.0 | 1.50 Comm | 0.31491 | 0.31491 | 0.31491 | 0.0 | 1.40 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.00 Other | | 0.7471 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168008 -408.29166 -408.29166 -105.3013 206.0752 17.192564 -539.17166 -408.29166 0 168100 -408.29237 -408.29237 -31.622746 -29.5587 -48.842061 -16.467477 -408.29237 0 168200 -408.29239 -408.29239 -0.32773934 -0.14701482 1.8629683 -2.6991715 -408.29239 0 168300 -408.29239 -408.29239 0.6613814 1.1308247 2.2969259 -1.4436064 -408.29239 0 168400 -408.29239 -408.29239 -0.020902864 0.041673335 -0.12638519 0.022003266 -408.29239 0 168500 -408.29239 -408.29239 -0.028680855 0.021691003 -0.07930567 -0.028427898 -408.29239 0 168566 -408.29239 -408.29239 0.024061059 0.018466574 0.019428006 0.034288598 -408.29239 0 Loop time of 26.2403 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.29166088 -408.292390627 -408.292390627 Force two-norm initial, final = 0.512088 3.75583e-05 Force max component initial, final = 0.459543 2.92258e-05 Final line search alpha, max atom move = 1 2.92258e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.769 | 23.769 | 23.769 | 0.0 | 90.58 Neigh | 1.0633 | 1.0633 | 1.0633 | 0.0 | 4.05 Comm | 0.46769 | 0.46769 | 0.46769 | 0.0 | 1.78 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.00 Other | | 0.9387 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 88 Dangerous builds = 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 : 168566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168566 -408.37005 -408.37005 -158.55158 296.30251 28.461696 -800.41895 -408.37005 0 168600 -408.37149 -408.37149 -7.1897502 52.687378 -65.614239 -8.6423902 -408.37149 0 168700 -408.37165 -408.37165 -5.1492248 -12.315798 -0.93866058 -2.1932159 -408.37165 0 168800 -408.37166 -408.37166 -1.3302453 -1.0654332 -1.1063518 -1.8189508 -408.37166 0 168900 -408.37166 -408.37166 0.16948092 0.15504497 0.2539617 0.099436102 -408.37166 0 169000 -408.37166 -408.37166 -8.9125234e-05 -0.00053134426 -0.00040505416 0.00066902271 -408.37166 0 169009 -408.37166 -408.37166 -0.00013855816 0.0033924421 0.0036660221 -0.0074741387 -408.37166 0 Loop time of 21.0076 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 = -408.370047421 -408.371656966 -408.371656966 Force two-norm initial, final = 0.757143 7.69763e-06 Force max component initial, final = 0.682133 6.36999e-06 Final line search alpha, max atom move = 1 6.36999e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 89.73 Neigh | 0.98092 | 0.98092 | 0.98092 | 0.0 | 4.67 Comm | 0.36907 | 0.36907 | 0.36907 | 0.0 | 1.76 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.00 Other | | 0.8065 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 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 : 169009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169009 -408.47327 -408.47327 -200.62232 382.83628 46.971566 -1031.6748 -408.47327 0 169100 -408.47596 -408.47596 -7.57977 31.977278 -1.3258153 -53.390773 -408.47596 0 169200 -408.47601 -408.47601 -2.7229291 -8.5163063 -2.1361454 2.4836646 -408.47601 0 169300 -408.47601 -408.47601 -1.0988952 -1.6493306 1.1389955 -2.7863506 -408.47601 0 169400 -408.47601 -408.47601 -0.014775821 -0.0088938459 -0.025202202 -0.010231414 -408.47601 0 169487 -408.47601 -408.47601 0.044450662 0.086531221 0.023907589 0.022913176 -408.47601 0 Loop time of 22.6524 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 = -408.473269445 -408.476011835 -408.476011835 Force two-norm initial, final = 0.977028 8.01223e-05 Force max component initial, final = 0.879071 7.37058e-05 Final line search alpha, max atom move = 1 7.37058e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.621 | 20.621 | 20.621 | 0.0 | 91.03 Neigh | 0.87251 | 0.87251 | 0.87251 | 0.0 | 3.85 Comm | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.61 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.01 Other | | 0.7926 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 169487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169487 -408.59946 -408.59946 -249.13344 437.90185 65.286452 -1250.5886 -408.59946 0 169500 -408.60261 -408.60261 -69.9684 136.95135 -171.11802 -175.73853 -408.60261 0 169600 -408.60349 -408.60349 13.424232 13.224593 7.2610185 19.787085 -408.60349 0 169700 -408.60353 -408.60353 -1.7590728 -2.6342346 -1.3985519 -1.2444319 -408.60353 0 169800 -408.60353 -408.60353 0.70153231 1.6383952 2.3897772 -1.9235754 -408.60353 0 169900 -408.60353 -408.60353 0.039860936 -0.022419486 0.16873533 -0.026733034 -408.60353 0 170000 -408.60353 -408.60353 -0.016446674 0.019077053 -0.0061069311 -0.062310145 -408.60353 0 170100 -408.60353 -408.60353 -0.011937858 -0.012491965 -0.0084302533 -0.014891356 -408.60353 0 170200 -408.60353 -408.60353 3.7921652e-05 -5.3051995e-05 -0.0002187039 0.00038552086 -408.60353 0 170300 -408.60353 -408.60353 -4.2697469e-07 -1.5640998e-07 5.3038871e-07 -1.6549028e-06 -408.60353 0 170372 -408.60353 -408.60353 6.7334346e-09 2.6989401e-09 1.0031253e-08 7.4701108e-09 -408.60353 0 Loop time of 40.9207 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 = -408.599459397 -408.60353167 -408.60353167 Force two-norm initial, final = 1.17704 1.14724e-11 Force max component initial, final = 1.06538 8.54409e-12 Final line search alpha, max atom move = 1 8.54409e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.537 | 37.537 | 37.537 | 0.0 | 91.73 Neigh | 1.0148 | 1.0148 | 1.0148 | 0.0 | 2.48 Comm | 0.75812 | 0.75812 | 0.75812 | 0.0 | 1.85 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 1.608 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 170372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170372 -408.74596 -408.74596 -284.22667 483.07208 89.902723 -1425.6548 -408.74596 0 170400 -408.75065 -408.75065 9.8161777 -120.61932 107.51413 42.55373 -408.75065 0 170500 -408.75137 -408.75137 4.5417864 13.974899 -4.2387328 3.8891933 -408.75137 0 170600 -408.75138 -408.75138 1.6425085 2.9498978 1.0036959 0.97393173 -408.75138 0 170700 -408.75138 -408.75138 -0.23919187 -0.25492604 -0.18142969 -0.28121987 -408.75138 0 170800 -408.75138 -408.75138 0.00063218152 -0.0084768796 0.01040436 -3.0936119e-05 -408.75138 0 170900 -408.75138 -408.75138 7.2374855e-06 5.7013202e-06 -1.2522487e-05 2.8533624e-05 -408.75138 0 171000 -408.75138 -408.75138 6.8879295e-07 -8.721102e-08 1.0291549e-06 1.1244349e-06 -408.75138 0 171054 -408.75138 -408.75138 2.672117e-09 -1.3831081e-08 1.7909824e-08 3.9376087e-09 -408.75138 0 Loop time of 32.0334 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.745962843 -408.751384984 -408.751384984 Force two-norm initial, final = 1.33865 2.49134e-11 Force max component initial, final = 1.21422 1.52504e-11 Final line search alpha, max atom move = 1 1.52504e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 91.72 Neigh | 1.1082 | 1.1082 | 1.1082 | 0.0 | 3.46 Comm | 0.3632 | 0.3632 | 0.3632 | 0.0 | 1.13 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.01 Other | | 1.178 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 171054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171054 -408.9089 -408.9089 -308.80643 504.15069 122.10575 -1552.6757 -408.9089 0 171100 -408.915 -408.915 -4.7468708 128.99823 -54.607645 -88.631195 -408.915 0 171200 -408.91552 -408.91552 -21.624154 -23.31291 -32.403695 -9.1558569 -408.91552 0 171300 -408.91553 -408.91553 1.4125809 2.1914365 4.4108737 -2.3645674 -408.91553 0 171400 -408.91553 -408.91553 -3.5922071 -3.8733289 -6.7087281 -0.19456434 -408.91553 0 171500 -408.91553 -408.91553 -0.27265512 -0.12570533 -0.34696384 -0.34529619 -408.91553 0 171600 -408.91553 -408.91553 -0.21810175 -0.43523174 0.02366968 -0.24274319 -408.91553 0 171700 -408.91553 -408.91553 -0.11105848 -0.049834923 -0.24580094 -0.037539573 -408.91553 0 171800 -408.91553 -408.91553 -0.013126272 -0.013843513 -0.031646145 0.0061108426 -408.91553 0 171900 -408.91553 -408.91553 -0.00019162123 -0.00020223468 -0.00017835176 -0.00019427724 -408.91553 0 172000 -408.91553 -408.91553 -3.4243859e-06 -4.4705851e-06 -1.4626199e-06 -4.3399528e-06 -408.91553 0 172100 -408.91553 -408.91553 -4.8299445e-07 -4.7120774e-07 -5.9246883e-07 -3.8530678e-07 -408.91553 0 172200 -408.91553 -408.91553 -1.0495438e-09 -6.0890235e-09 8.6108101e-10 2.079311e-09 -408.91553 0 172237 -408.91553 -408.91553 -3.9392703e-09 -5.1358973e-09 -1.9856881e-09 -4.6962255e-09 -408.91553 0 Loop time of 55.2604 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.908902585 -408.91553256 -408.91553256 Force two-norm initial, final = 1.45441 7.99214e-12 Force max component initial, final = 1.32203 4.37061e-12 Final line search alpha, max atom move = 1 4.37061e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.706 | 50.706 | 50.706 | 0.0 | 91.76 Neigh | 1.8389 | 1.8389 | 1.8389 | 0.0 | 3.33 Comm | 0.86631 | 0.86631 | 0.86631 | 0.0 | 1.57 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0027568 | 0.0027568 | 0.0027568 | 0.0 | 0.00 Other | | 1.846 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 156 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 : 172237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172237 -409.08305 -409.08305 -326.02653 489.10959 160.65829 -1627.8475 -409.08305 0 172300 -409.09018 -409.09018 -174.83329 -158.26293 -214.38188 -151.85504 -409.09018 0 172400 -409.09054 -409.09054 -0.78495234 -1.3190739 0.80750262 -1.8432858 -409.09054 0 172500 -409.09054 -409.09054 -3.0474163 -5.8623137 -3.1776084 -0.10232698 -409.09054 0 172600 -409.09055 -409.09055 -0.39891185 -0.5488522 -0.12649613 -0.52138721 -409.09055 0 172700 -409.09055 -409.09055 -0.26507107 -0.30224508 -0.61880047 0.12583235 -409.09055 0 172800 -409.09055 -409.09055 -0.2308264 -0.37510769 -0.34275918 0.025387679 -409.09055 0 172900 -409.09055 -409.09055 -0.14056652 -0.21352062 0.061263638 -0.26944258 -409.09055 0 173000 -409.09055 -409.09055 -0.0063273671 -0.051969919 0.064452693 -0.031464876 -409.09055 0 173091 -409.09055 -409.09055 0.00010966458 0.0033459452 -0.0018792977 -0.0011376538 -409.09055 0 Loop time of 39.733 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 = -409.083053573 -409.090546072 -409.090546072 Force two-norm initial, final = 1.51821 3.54861e-06 Force max component initial, final = 1.38561 2.84645e-06 Final line search alpha, max atom move = 1 2.84645e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.49 | 36.49 | 36.49 | 0.0 | 91.84 Neigh | 1.198 | 1.198 | 1.198 | 0.0 | 3.02 Comm | 0.5935 | 0.5935 | 0.5935 | 0.0 | 1.49 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 1.449 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 173091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173091 -409.26163 -409.26163 -330.68942 437.49786 209.10834 -1638.6745 -409.26163 0 173100 -409.26718 -409.26718 -625.50924 -292.50897 -706.5134 -877.50536 -409.26718 0 173200 -409.26933 -409.26933 6.9502168 -45.221265 88.489087 -22.417171 -409.26933 0 173300 -409.26943 -409.26943 1.3396709 2.4896165 -0.12916315 1.6585593 -409.26943 0 173400 -409.26943 -409.26943 -2.7728731 -0.90384203 -4.0113484 -3.403429 -409.26943 0 173500 -409.26943 -409.26943 0.006824132 -0.0042025088 0.0184365 0.006238405 -409.26943 0 173600 -409.26943 -409.26943 0.0069707072 0.0105598 0.0025245918 0.0078277298 -409.26943 0 173700 -409.26943 -409.26943 0.00042069773 0.00020593593 0.00069839411 0.00035776316 -409.26943 0 173800 -409.26943 -409.26943 1.1013868e-07 1.3995689e-05 -1.7133703e-05 3.4684295e-06 -409.26943 0 173835 -409.26943 -409.26943 -1.9592506e-06 -2.0663904e-06 -1.8344189e-06 -1.9769425e-06 -409.26943 0 Loop time of 35.2858 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 = -409.261630216 -409.269433664 -409.269433664 Force two-norm initial, final = 1.52103 4.94582e-09 Force max component initial, final = 1.3944 1.75738e-09 Final line search alpha, max atom move = 1 1.75738e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.789 | 31.789 | 31.789 | 0.0 | 90.09 Neigh | 1.622 | 1.622 | 1.622 | 0.0 | 4.60 Comm | 0.53847 | 0.53847 | 0.53847 | 0.0 | 1.53 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.00 Other | | 1.334 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 146 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 : 173835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173835 -409.43625 -409.43625 -319.40252 344.92276 266.70385 -1569.8342 -409.43625 0 173900 -409.44342 -409.44342 -20.130513 -1.6817403 -41.62863 -17.081168 -409.44342 0 174000 -409.44363 -409.44363 -4.0577775 -3.9617424 -2.0985434 -6.1130467 -409.44363 0 174100 -409.44363 -409.44363 -0.46294437 0.50247807 -1.8013924 -0.089918784 -409.44363 0 174200 -409.44363 -409.44363 0.0047863023 -0.038195256 -0.023072326 0.075626489 -409.44363 0 174300 -409.44363 -409.44363 0.0071932814 -0.00012035329 0.012805993 0.0088942046 -409.44363 0 174400 -409.44363 -409.44363 0.00015001229 0.0088362674 -0.010716635 0.002330404 -409.44363 0 174500 -409.44363 -409.44363 -7.4262391e-05 -0.000104474 -1.7354743e-05 -0.00010095843 -409.44363 0 174533 -409.44363 -409.44363 -0.00017444302 -1.683489e-05 -0.00032563988 -0.00018085429 -409.44363 0 Loop time of 32.429 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 = -409.43624853 -409.44363279 -409.44363279 Force two-norm initial, final = 1.45181 3.18292e-07 Force max component initial, final = 1.33541 2.76928e-07 Final line search alpha, max atom move = 1 2.76928e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 92.25 Neigh | 0.89365 | 0.89365 | 0.89365 | 0.0 | 2.76 Comm | 0.42227 | 0.42227 | 0.42227 | 0.0 | 1.30 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.00 Other | | 1.195 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 174533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174533 -409.59733 -409.59733 -293.58007 213.77212 331.35386 -1425.8662 -409.59733 0 174600 -409.6034 -409.6034 27.069075 -17.582827 53.90885 44.881201 -409.6034 0 174700 -409.60357 -409.60357 -1.4362215 -1.4508397 -1.0958441 -1.7619807 -409.60357 0 174800 -409.60358 -409.60358 2.7205348 1.3955634 4.8604278 1.9056133 -409.60358 0 174900 -409.60358 -409.60358 0.042078084 0.068377556 0.076974959 -0.019118262 -409.60358 0 174921 -409.60358 -409.60358 -0.0014811832 -0.0012224084 -0.00090139874 -0.0023197423 -409.60358 0 Loop time of 18.5034 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 = -409.597332419 -409.603578105 -409.603578105 Force two-norm initial, final = 1.31895 9.67226e-06 Force max component initial, final = 1.2126 2.44019e-06 Final line search alpha, max atom move = 1 2.44019e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.608 | 16.608 | 16.608 | 0.0 | 89.76 Neigh | 0.97768 | 0.97768 | 0.97768 | 0.0 | 5.28 Comm | 0.22115 | 0.22115 | 0.22115 | 0.0 | 1.20 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021299 | 0.021299 | 0.021299 | 0.0 | 0.12 Other | | 0.6752 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 174921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174921 -409.73505 -409.73505 -247.2821 54.095075 401.2024 -1197.1438 -409.73505 0 175000 -409.73955 -409.73955 -6.8083651 -5.6033036 -12.080473 -2.7413186 -409.73955 0 175100 -409.73958 -409.73958 -0.21925067 -4.4692989 -4.3688518 8.1803986 -409.73958 0 175200 -409.73958 -409.73958 0.013870095 2.626673 0.010155719 -2.5952184 -409.73958 0 175300 -409.73958 -409.73958 -0.37925785 0.089997388 -0.8883882 -0.33938275 -409.73958 0 175400 -409.73958 -409.73958 -0.00013155791 0.0005905085 0.0013415092 -0.0023266914 -409.73958 0 175500 -409.73958 -409.73958 -1.4164081e-06 -1.8660045e-05 5.4187526e-06 8.9920682e-06 -409.73958 0 175518 -409.73958 -409.73958 -2.1606566e-06 1.2133206e-05 -6.3477114e-06 -1.2267464e-05 -409.73958 0 Loop time of 27.4999 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 = -409.735047801 -409.739583754 -409.739583754 Force two-norm initial, final = 1.12598 3.17069e-08 Force max component initial, final = 1.01783 1.04323e-08 Final line search alpha, max atom move = 1 1.04323e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.506 | 25.506 | 25.506 | 0.0 | 92.75 Neigh | 0.57079 | 0.57079 | 0.57079 | 0.0 | 2.08 Comm | 0.38467 | 0.38467 | 0.38467 | 0.0 | 1.40 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.00 Other | | 1.037 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175518 -409.84071 -409.84071 -194.6453 -141.94197 469.94461 -911.93852 -409.84071 0 175600 -409.84335 -409.84335 63.812994 75.752336 108.58293 7.1037156 -409.84335 0 175700 -409.84341 -409.84341 -1.2892422 -2.0974863 -1.0110004 -0.75924007 -409.84341 0 175800 -409.84341 -409.84341 0.56273908 0.27678981 1.0444489 0.36697851 -409.84341 0 175900 -409.84341 -409.84341 0.041535128 -0.075904177 0.018448939 0.18206062 -409.84341 0 176000 -409.84341 -409.84341 -0.0045029381 0.03288684 0.018564005 -0.064959658 -409.84341 0 176100 -409.84341 -409.84341 3.9058804e-05 -1.8551777e-05 -7.5149176e-05 0.00021087736 -409.84341 0 176200 -409.84341 -409.84341 -3.0760161e-06 -6.4344557e-06 -4.4340113e-06 1.6404188e-06 -409.84341 0 176300 -409.84341 -409.84341 -3.4834934e-09 -3.970321e-09 -6.7740042e-09 2.9384512e-10 -409.84341 0 176336 -409.84341 -409.84341 8.4045712e-10 2.0059593e-09 2.8839246e-09 -2.3685125e-09 -409.84341 0 Loop time of 37.8104 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 = -409.840713229 -409.8434108 -409.8434108 Force two-norm initial, final = 0.917454 5.03427e-12 Force max component initial, final = 0.775188 2.45057e-12 Final line search alpha, max atom move = 1 2.45057e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.72 | 34.72 | 34.72 | 0.0 | 91.83 Neigh | 0.92295 | 0.92295 | 0.92295 | 0.0 | 2.44 Comm | 0.57443 | 0.57443 | 0.57443 | 0.0 | 1.52 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.06 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 1.571 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71638 ave 71638 max 71638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71638 Ave neighs/atom = 617.569 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176336 -409.90867 -409.90867 -124.08447 -322.80381 529.4878 -578.9374 -409.90867 0 176400 -409.90982 -409.90982 4.77054 7.4316652 7.440627 -0.56067231 -409.90982 0 176500 -409.90986 -409.90986 -0.84618829 2.1898028 -5.9209314 1.1925637 -409.90986 0 176600 -409.90986 -409.90986 0.027392307 0.58372472 0.43805925 -0.93960705 -409.90986 0 176700 -409.90986 -409.90986 -0.027146957 -0.041439156 -0.049547749 0.0095460343 -409.90986 0 176800 -409.90986 -409.90986 -0.00043199658 -0.00064223847 -0.001960371 0.0013066197 -409.90986 0 176888 -409.90986 -409.90986 -5.7728713e-06 1.1925928e-05 -2.086671e-05 -8.3778314e-06 -409.90986 0 Loop time of 25.8332 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 = -409.90867436 -409.909857384 -409.909857384 Force two-norm initial, final = 0.740099 6.7788e-08 Force max component initial, final = 0.492048 1.77284e-08 Final line search alpha, max atom move = 1 1.77284e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.554 | 23.554 | 23.554 | 0.0 | 91.18 Neigh | 0.83141 | 0.83141 | 0.83141 | 0.0 | 3.22 Comm | 0.37535 | 0.37535 | 0.37535 | 0.0 | 1.45 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.017564 | 0.017564 | 0.017564 | 0.0 | 0.07 Other | | 1.054 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176888 -409.93766 -409.93766 -52.602699 -490.38536 575.30887 -242.7316 -409.93766 0 176900 -409.93796 -409.93796 -6.9125536 5.3947661 -40.39571 14.263284 -409.93796 0 177000 -409.93801 -409.93801 -1.7975367 0.63563368 -4.7316043 -1.2966394 -409.93801 0 177100 -409.93801 -409.93801 -0.54077161 -3.6804135 -1.3789613 3.43706 -409.93801 0 177200 -409.93801 -409.93801 -0.35285682 0.0078351821 -0.67646356 -0.38994208 -409.93801 0 177300 -409.93801 -409.93801 -0.015614041 0.11700501 0.11830912 -0.28215625 -409.93801 0 177400 -409.93801 -409.93801 -0.00018261679 -0.00066488588 -0.0011266026 0.0012436381 -409.93801 0 177500 -409.93801 -409.93801 -8.9173769e-05 -8.4792994e-05 -6.861132e-05 -0.00011411699 -409.93801 0 177600 -409.93801 -409.93801 -9.1259366e-08 -4.9169117e-07 -3.4310445e-07 5.6101753e-07 -409.93801 0 177700 -409.93801 -409.93801 1.4626111e-07 -1.5823168e-07 2.0621189e-07 3.9080312e-07 -409.93801 0 177748 -409.93801 -409.93801 1.0750967e-08 1.2670454e-08 -7.0331217e-09 2.6615568e-08 -409.93801 0 Loop time of 38.8123 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 = -409.937662678 -409.938009497 -409.938009497 Force two-norm initial, final = 0.678811 2.58581e-11 Force max component initial, final = 0.488918 2.26199e-11 Final line search alpha, max atom move = 1 2.26199e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.642 | 36.642 | 36.642 | 0.0 | 94.41 Neigh | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.42 Comm | 0.52626 | 0.52626 | 0.52626 | 0.0 | 1.36 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 1.48 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 177748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177748 -409.93121 -409.93121 11.987263 -621.49388 595.54042 61.915257 -409.93121 0 177800 -409.93141 -409.93141 1.8720363 3.3827594 3.5641925 -1.3308431 -409.93141 0 177900 -409.93142 -409.93142 1.3073385 1.5322582 0.90897962 1.4807776 -409.93142 0 178000 -409.93142 -409.93142 -0.014095102 0.50648872 -0.50345548 -0.045318547 -409.93142 0 178100 -409.93142 -409.93142 0.16141597 0.7079598 -0.65089903 0.42718715 -409.93142 0 178200 -409.93142 -409.93142 -0.019789836 0.006917517 -0.014865337 -0.051421687 -409.93142 0 178300 -409.93142 -409.93142 -0.015289989 0.002013007 -0.052752881 0.004869908 -409.93142 0 178400 -409.93142 -409.93142 -0.00015590147 -0.00046985938 -0.0032155155 0.0032176705 -409.93142 0 178449 -409.93142 -409.93142 -0.00050476948 -0.00051401082 -0.00030133105 -0.00069896656 -409.93142 0 Loop time of 31.6939 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.931209842 -409.931415728 -409.931415728 Force two-norm initial, final = 0.733945 1.25895e-06 Force max component initial, final = 0.528147 5.93974e-07 Final line search alpha, max atom move = 1 5.93974e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.967 | 29.967 | 29.967 | 0.0 | 94.55 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.36 Comm | 0.32485 | 0.32485 | 0.32485 | 0.0 | 1.02 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.00 Other | | 1.287 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71662 ave 71662 max 71662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71662 Ave neighs/atom = 617.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178449 -409.8868 -409.8868 83.626694 -7.3274502 -132.61272 390.82026 -409.8868 0 178500 -409.88726 -409.88726 -6.6050492 15.970646 -13.099149 -22.686644 -409.88726 0 178600 -409.88729 -409.88729 -0.011977813 0.31045541 0.19259644 -0.53898529 -409.88729 0 178700 -409.88729 -409.88729 0.17036819 0.25775354 0.0032196804 0.25013135 -409.88729 0 178800 -409.88729 -409.88729 0.024192185 0.00079128058 0.076839139 -0.0050538645 -409.88729 0 178900 -409.88729 -409.88729 4.4069589e-06 -4.5448818e-07 1.1374343e-05 2.3010218e-06 -409.88729 0 179000 -409.88729 -409.88729 9.178373e-08 -1.7930836e-07 4.8047927e-07 -2.5819719e-08 -409.88729 0 179064 -409.88729 -409.88729 1.1923746e-08 -7.1898002e-09 1.5237767e-08 2.7723271e-08 -409.88729 0 Loop time of 28.4784 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 = -409.886799664 -409.887288309 -409.887288309 Force two-norm initial, final = 0.368293 2.79183e-11 Force max component initial, final = 0.332123 2.35576e-11 Final line search alpha, max atom move = 1 2.35576e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 92.71 Neigh | 0.58295 | 0.58295 | 0.58295 | 0.0 | 2.05 Comm | 0.32222 | 0.32222 | 0.32222 | 0.0 | 1.13 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.01 Other | | 1.17 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71638 ave 71638 max 71638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71638 Ave neighs/atom = 617.569 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179064 -409.84372 -409.84372 81.364893 -693.95702 550.7742 387.2775 -409.84372 0 179100 -409.84435 -409.84435 -14.234122 -14.454747 -6.5015254 -21.746094 -409.84435 0 179200 -409.84437 -409.84437 0.43533718 1.6188268 -0.029465083 -0.28335022 -409.84437 0 179300 -409.84437 -409.84437 0.91472672 1.1466768 1.2195776 0.37792578 -409.84437 0 179400 -409.84437 -409.84437 0.31141714 1.1358026 -0.067134594 -0.13441658 -409.84437 0 179500 -409.84437 -409.84437 -0.0010395607 -0.12093537 -0.023341991 0.14115868 -409.84437 0 179600 -409.84437 -409.84437 -0.0022809388 0.011842585 -0.072172221 0.05348682 -409.84437 0 179700 -409.84437 -409.84437 0.0010815693 0.0038552871 0.016858043 -0.017468622 -409.84437 0 179800 -409.84437 -409.84437 5.4521218e-05 0.00087355907 -0.00077191309 6.1917671e-05 -409.84437 0 179900 -409.84437 -409.84437 -1.385241e-05 -1.7019867e-05 -1.1591345e-05 -1.2946018e-05 -409.84437 0 180000 -409.84437 -409.84437 2.6874531e-09 4.9595107e-10 1.7388269e-09 5.8275813e-09 -409.84437 0 180035 -409.84437 -409.84437 9.5805241e-09 9.9309834e-09 1.6450138e-09 1.7165575e-08 -409.84437 0 Loop time of 44.1276 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 = -409.843716236 -409.844373706 -409.844373706 Force two-norm initial, final = 0.829332 1.70822e-11 Force max component initial, final = 0.589767 1.45872e-11 Final line search alpha, max atom move = 1 1.45872e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.713 | 41.713 | 41.713 | 0.0 | 94.53 Neigh | 0.38773 | 0.38773 | 0.38773 | 0.0 | 0.88 Comm | 0.5483 | 0.5483 | 0.5483 | 0.0 | 1.24 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.05 Other | | 1.456 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180035 -409.78338 -409.78338 116.45198 -716.68834 522.14112 543.90316 -409.78338 0 180100 -409.78444 -409.78444 -5.157754 -34.838039 10.508115 8.8566614 -409.78444 0 180200 -409.78446 -409.78446 -3.815027 -2.6030071 -5.4606738 -3.3814002 -409.78446 0 180300 -409.78446 -409.78446 2.6232804 1.7386858 4.0040225 2.1271328 -409.78446 0 180400 -409.78446 -409.78446 -0.0038793059 0.056284368 0.14348343 -0.21140572 -409.78446 0 180500 -409.78446 -409.78446 -0.0070851819 -0.0032721858 0.015886105 -0.033869465 -409.78446 0 180575 -409.78446 -409.78446 3.0902853e-05 -1.1838766e-05 1.6285075e-05 8.8262251e-05 -409.78446 0 Loop time of 24.9372 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 = -409.783378232 -409.784456783 -409.784456783 Force two-norm initial, final = 0.897591 1.43603e-07 Force max component initial, final = 0.609122 7.50076e-08 Final line search alpha, max atom move = 1 7.50076e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.174 | 23.174 | 23.174 | 0.0 | 92.93 Neigh | 0.52778 | 0.52778 | 0.52778 | 0.0 | 2.12 Comm | 0.29795 | 0.29795 | 0.29795 | 0.0 | 1.19 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.09 Other | | 0.9159 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180575 -409.71561 -409.71561 132.06666 -693.08795 471.62396 617.66397 -409.71561 0 180600 -409.71681 -409.71681 9.8114591 2.5671027 10.242506 16.624769 -409.71681 0 180700 -409.7169 -409.7169 -1.852914 -2.3231539 -1.3906755 -1.8449126 -409.7169 0 180800 -409.7169 -409.7169 -0.088114062 -0.26607471 -0.013305127 0.015037649 -409.7169 0 180900 -409.7169 -409.7169 -0.058082746 0.023023265 -0.086415656 -0.11085585 -409.7169 0 181000 -409.7169 -409.7169 0.091587227 0.13345554 0.061850758 0.079455386 -409.7169 0 181100 -409.7169 -409.7169 -6.1055828e-05 0.00011461605 0.00010334347 -0.00040112701 -409.7169 0 181200 -409.7169 -409.7169 -0.00042508762 -0.00074440672 -0.00019609238 -0.00033476377 -409.7169 0 181300 -409.7169 -409.7169 -3.0285055e-07 -8.17235e-06 1.0864228e-05 -3.6004294e-06 -409.7169 0 181349 -409.7169 -409.7169 2.7070461e-08 3.5284442e-08 2.5711243e-08 2.0215698e-08 -409.7169 0 Loop time of 35.4491 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 = -409.71561363 -409.716899792 -409.716899792 Force two-norm initial, final = 0.902115 1.32597e-10 Force max component initial, final = 0.589115 3.00048e-11 Final line search alpha, max atom move = 1 3.00048e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.205 | 33.205 | 33.205 | 0.0 | 93.67 Neigh | 0.55855 | 0.55855 | 0.55855 | 0.0 | 1.58 Comm | 0.42328 | 0.42328 | 0.42328 | 0.0 | 1.19 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.06 Modify | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.06 Other | | 1.22 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181349 -409.64893 -409.64893 127.9398 -624.79071 398.79907 609.81103 -409.64893 0 181400 -409.65011 -409.65011 -2.786526 -12.394183 5.2957557 -1.2611509 -409.65011 0 181500 -409.65014 -409.65014 -0.15205193 -0.43050797 -0.57472587 0.54907805 -409.65014 0 181600 -409.65014 -409.65014 -0.019951539 0.0081119375 0.054364481 -0.12233104 -409.65014 0 181700 -409.65014 -409.65014 -0.01582292 -0.047794014 -0.018924138 0.019249392 -409.65014 0 181800 -409.65014 -409.65014 -2.9473623e-06 -5.8622626e-06 -7.8420189e-06 4.8621945e-06 -409.65014 0 181900 -409.65014 -409.65014 -1.6645329e-07 -2.6445988e-07 -3.7202691e-07 1.3712691e-07 -409.65014 0 182000 -409.65014 -409.65014 -2.8994654e-09 -2.1411459e-09 -1.7366493e-09 -4.8206011e-09 -409.65014 0 182008 -409.65014 -409.65014 -1.5662016e-09 4.2149437e-09 -3.5953418e-10 -8.5540143e-09 -409.65014 0 Loop time of 30.3079 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 = -409.648931755 -409.650141425 -409.650141425 Force two-norm initial, final = 0.833887 8.70999e-12 Force max component initial, final = 0.531117 7.27076e-12 Final line search alpha, max atom move = 1 7.27076e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.449 | 28.449 | 28.449 | 0.0 | 93.87 Neigh | 0.50803 | 0.50803 | 0.50803 | 0.0 | 1.68 Comm | 0.30539 | 0.30539 | 0.30539 | 0.0 | 1.01 Output | 0.016646 | 0.016646 | 0.016646 | 0.0 | 0.05 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.01 Other | | 1.028 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182008 -409.59016 -409.59016 117.69848 -516.34958 322.24035 547.20469 -409.59016 0 182100 -409.59109 -409.59109 1.4874224 7.1265237 1.5824559 -4.2467125 -409.59109 0 182200 -409.59109 -409.59109 -0.67475973 -0.073223012 -1.2156637 -0.73539244 -409.59109 0 182300 -409.59109 -409.59109 -0.062138557 -0.23412405 0.065783227 -0.018074847 -409.59109 0 182359 -409.59109 -409.59109 -0.025715919 -0.021969523 -0.029308625 -0.025869609 -409.59109 0 Loop time of 16.2287 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590158821 -409.591093217 -409.591093217 Force two-norm initial, final = 0.712296 5.78199e-05 Force max component initial, final = 0.465209 2.49154e-05 Final line search alpha, max atom move = 1 2.49154e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 93.53 Neigh | 0.33649 | 0.33649 | 0.33649 | 0.0 | 2.07 Comm | 0.25167 | 0.25167 | 0.25167 | 0.0 | 1.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.00 Other | | 0.4615 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 182359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182359 -409.54446 -409.54446 88.023253 -390.96694 233.39997 421.63673 -409.54446 0 182400 -409.54499 -409.54499 -7.1944893 6.5786331 -23.144389 -5.017712 -409.54499 0 182500 -409.54502 -409.54502 -0.0039222427 -1.6826534 1.4395373 0.23134933 -409.54502 0 182600 -409.54502 -409.54502 0.10979915 -0.75650397 -0.12324757 1.209149 -409.54502 0 182700 -409.54502 -409.54502 -0.13215539 0.48939504 -0.66783111 -0.2180301 -409.54502 0 182800 -409.54502 -409.54502 -0.0006207601 0.010112586 -0.0082418257 -0.0037330405 -409.54502 0 182900 -409.54502 -409.54502 0.0017827015 0.002336386 0.00077035465 0.0022413639 -409.54502 0 183000 -409.54502 -409.54502 -0.00032572803 -0.00075286428 -0.00062871021 0.00040439041 -409.54502 0 183100 -409.54502 -409.54502 -1.4592978e-06 -1.9618654e-06 -1.801734e-06 -6.1429418e-07 -409.54502 0 183200 -409.54502 -409.54502 -8.9534511e-08 -5.7414171e-08 -2.0118296e-07 -1.0006402e-08 -409.54502 0 183229 -409.54502 -409.54502 3.4580769e-09 1.1440439e-09 1.1137621e-08 -1.9074344e-09 -409.54502 0 Loop time of 39.6401 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 = -409.544455843 -409.545016252 -409.545016252 Force two-norm initial, final = 0.540815 1.51013e-11 Force max component initial, final = 0.35849 9.46924e-12 Final line search alpha, max atom move = 1 9.46924e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.114 | 37.114 | 37.114 | 0.0 | 93.63 Neigh | 0.3974 | 0.3974 | 0.3974 | 0.0 | 1.00 Comm | 0.63204 | 0.63204 | 0.63204 | 0.0 | 1.59 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.494 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 183229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183229 -409.51533 -409.51533 58.577055 -239.97439 144.99532 270.71024 -409.51533 0 183300 -409.51556 -409.51556 -3.2037607 8.2080287 -18.073939 0.254628 -409.51556 0 183400 -409.51556 -409.51556 0.17313994 0.097615661 0.73781434 -0.31601018 -409.51556 0 183500 -409.51556 -409.51556 -0.0080346064 -0.010870999 -0.001669402 -0.011563418 -409.51556 0 183600 -409.51556 -409.51556 -0.000156794 -0.00029245031 -0.00037094306 0.00019301137 -409.51556 0 183658 -409.51556 -409.51556 -2.6235144e-07 -2.062969e-06 1.0004986e-06 2.7541613e-07 -409.51556 0 Loop time of 19.6049 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 = -409.515328149 -409.515560115 -409.515560115 Force two-norm initial, final = 0.340106 2.67921e-09 Force max component initial, final = 0.230184 1.7544e-09 Final line search alpha, max atom move = 1 1.7544e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 93.21 Neigh | 0.31668 | 0.31668 | 0.31668 | 0.0 | 1.62 Comm | 0.39757 | 0.39757 | 0.39757 | 0.0 | 2.03 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.01 Other | | 0.6148 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 183658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183658 -409.5048 -409.5048 23.624913 -84.84231 53.208172 102.50888 -409.5048 0 183700 -409.50484 -409.50484 0.72842134 -1.8633413 1.4523408 2.5962646 -409.50484 0 183800 -409.50484 -409.50484 1.1080178 1.9016524 -0.30831883 1.7307198 -409.50484 0 183900 -409.50484 -409.50484 0.087436048 -0.22390384 0.64967666 -0.16346468 -409.50484 0 184000 -409.50484 -409.50484 -0.87126231 -0.97427435 -1.2684997 -0.37101291 -409.50484 0 184100 -409.50484 -409.50484 0.00047470569 -0.0016176084 -0.0075391752 0.010580901 -409.50484 0 184200 -409.50484 -409.50484 2.3767351e-06 3.303719e-06 -6.3434746e-06 1.0169961e-05 -409.50484 0 184300 -409.50484 -409.50484 -2.3575788e-06 8.5424346e-07 -4.3517565e-06 -3.5752233e-06 -409.50484 0 184395 -409.50484 -409.50484 -8.2561933e-09 -7.1907266e-09 -4.5645439e-09 -1.301331e-08 -409.50484 0 Loop time of 33.3878 on 1 procs for 737 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 = -409.50480186 -409.50483921 -409.50483921 Force two-norm initial, final = 0.125651 2.34499e-11 Force max component initial, final = 0.087167 1.10655e-11 Final line search alpha, max atom move = 1 1.10655e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.575 | 31.575 | 31.575 | 0.0 | 94.57 Neigh | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.35 Comm | 0.33726 | 0.33726 | 0.33726 | 0.0 | 1.01 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.00 Other | | 1.356 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184395 -409.51356 -409.51356 -17.688622 70.178633 -42.019153 -81.225345 -409.51356 0 184400 -409.51357 -409.51357 -18.20775 -9.9513528 -33.924782 -10.747116 -409.51357 0 184500 -409.51358 -409.51358 -0.56863822 -0.77166734 -0.47156401 -0.46268331 -409.51358 0 184600 -409.51358 -409.51358 0.078389827 0.0082633312 -0.53983471 0.76674086 -409.51358 0 184700 -409.51358 -409.51358 -0.0066729221 -0.0052443878 -0.010830672 -0.003943706 -409.51358 0 184800 -409.51358 -409.51358 2.9349028e-06 1.9791951e-05 -0.00011540796 0.00010442072 -409.51358 0 184900 -409.51358 -409.51358 -3.5190496e-08 1.8536964e-08 -1.2691442e-07 2.8059646e-09 -409.51358 0 184993 -409.51358 -409.51358 4.972266e-10 5.1958588e-09 -1.6939419e-10 -3.5347848e-09 -409.51358 0 Loop time of 27.2299 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.513555836 -409.513583137 -409.513583137 Force two-norm initial, final = 0.101504 1.50245e-11 Force max component initial, final = 0.0690701 4.41811e-12 Final line search alpha, max atom move = 1 4.41811e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 94.02 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 0.43 Comm | 0.39305 | 0.39305 | 0.39305 | 0.0 | 1.44 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 1.117 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184993 -409.541 -409.541 -50.897481 227.10212 -132.88914 -246.90542 -409.541 0 185000 -409.54113 -409.54113 18.670848 16.609046 28.860638 10.542858 -409.54113 0 185100 -409.5412 -409.5412 -4.1124894 0.13653326 -5.2991567 -7.1748448 -409.5412 0 185200 -409.5412 -409.5412 -1.4770766 -0.56451272 -2.5425806 -1.3241364 -409.5412 0 185300 -409.5412 -409.5412 -0.71741451 -1.079963 -0.73998836 -0.33229213 -409.5412 0 185400 -409.5412 -409.5412 -0.096815039 -0.1724786 -0.013445293 -0.10452122 -409.5412 0 185500 -409.5412 -409.5412 -0.00075746826 -0.0011722345 -0.0016209047 0.00052073442 -409.5412 0 185539 -409.5412 -409.5412 -2.8968052e-05 -0.00049789411 0.00040827904 2.7109116e-06 -409.5412 0 Loop time of 25.1114 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 = -409.540996926 -409.54119832 -409.54119832 Force two-norm initial, final = 0.314926 6.84472e-07 Force max component initial, final = 0.209953 4.23318e-07 Final line search alpha, max atom move = 1 4.23318e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.425 | 23.425 | 23.425 | 0.0 | 93.29 Neigh | 0.40864 | 0.40864 | 0.40864 | 0.0 | 1.63 Comm | 0.35446 | 0.35446 | 0.35446 | 0.0 | 1.41 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.9214 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185539 -409.58515 -409.58515 -84.946081 369.77976 -222.30182 -402.31618 -409.58515 0 185600 -409.58564 -409.58564 -9.2030297 1.4816689 -9.6770954 -19.413663 -409.58564 0 185700 -409.58566 -409.58566 -0.31531756 -1.1384066 -0.51251716 0.70497108 -409.58566 0 185800 -409.58566 -409.58566 0.34758124 0.68526577 0.27772881 0.079749133 -409.58566 0 185900 -409.58566 -409.58566 0.087799404 0.34499119 0.24077794 -0.32237091 -409.58566 0 186000 -409.58566 -409.58566 0.0047505517 0.0054825193 0.005854602 0.0029145339 -409.58566 0 186100 -409.58566 -409.58566 0.0010549591 -2.9069738e-05 0.0012903343 0.0019036127 -409.58566 0 186149 -409.58566 -409.58566 -5.3227882e-05 -0.0002963083 3.0411564e-05 0.00010621309 -409.58566 0 Loop time of 28.2862 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 = -409.585146026 -409.585662828 -409.585662828 Force two-norm initial, final = 0.514068 2.7814e-07 Force max component initial, final = 0.342091 2.51892e-07 Final line search alpha, max atom move = 1 2.51892e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.793 | 25.793 | 25.793 | 0.0 | 91.19 Neigh | 0.77501 | 0.77501 | 0.77501 | 0.0 | 2.74 Comm | 0.57182 | 0.57182 | 0.57182 | 0.0 | 2.02 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.08 Other | | 1.124 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 186149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186149 -409.64261 -409.64261 -110.52973 493.54535 -306.80999 -518.32456 -409.64261 0 186200 -409.64346 -409.64346 -34.512986 -69.816494 -23.688921 -10.033543 -409.64346 0 186300 -409.64349 -409.64349 0.89262442 -1.3802239 1.8410025 2.2170946 -409.64349 0 186400 -409.64349 -409.64349 1.058358 2.2220991 1.5579325 -0.60495753 -409.64349 0 186500 -409.64349 -409.64349 -0.47233388 -0.2003709 -0.77253203 -0.44409871 -409.64349 0 186600 -409.64349 -409.64349 -0.0075135833 0.020885206 -0.011717611 -0.031708344 -409.64349 0 186670 -409.64349 -409.64349 0.0024333727 0.00090000187 0.001956127 0.0044439893 -409.64349 0 Loop time of 24.2716 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 = -409.642613346 -409.643489259 -409.643489259 Force two-norm initial, final = 0.677821 6.95089e-06 Force max component initial, final = 0.440703 3.77881e-06 Final line search alpha, max atom move = 1 3.77881e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.49 | 22.49 | 22.49 | 0.0 | 92.66 Neigh | 0.63871 | 0.63871 | 0.63871 | 0.0 | 2.63 Comm | 0.2924 | 0.2924 | 0.2924 | 0.0 | 1.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.00 Other | | 0.8488 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 186670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186670 -409.70845 -409.70845 -123.47351 597.20463 -380.78926 -586.83591 -409.70845 0 186700 -409.7095 -409.7095 7.7489828 -16.913735 28.952427 11.208256 -409.7095 0 186800 -409.7096 -409.7096 3.2157344 9.8640866 2.7788247 -2.9957083 -409.7096 0 186900 -409.70961 -409.70961 0.85134694 -0.38868599 0.8698091 2.0729177 -409.70961 0 187000 -409.70961 -409.70961 0.95683942 1.432681 0.95744652 0.48039077 -409.70961 0 187100 -409.70961 -409.70961 0.016694929 0.023313631 0.047744943 -0.020973787 -409.70961 0 187200 -409.70961 -409.70961 0.018802292 -0.042606629 0.03782253 0.061190973 -409.70961 0 187300 -409.70961 -409.70961 0.0015102731 -0.005224218 0.0042745899 0.0054804473 -409.70961 0 187400 -409.70961 -409.70961 -0.00041950337 -0.0010233893 0.0011489788 -0.0013840995 -409.70961 0 187500 -409.70961 -409.70961 -7.9167709e-09 -6.5538218e-08 2.4340114e-08 1.7447791e-08 -409.70961 0 187559 -409.70961 -409.70961 8.4031764e-09 9.5027976e-09 1.7898865e-08 -2.1921337e-09 -409.70961 0 Loop time of 40.9296 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 = -409.708448911 -409.709607156 -409.709607156 Force two-norm initial, final = 0.79923 1.97075e-11 Force max component initial, final = 0.507725 1.52185e-11 Final line search alpha, max atom move = 1 1.52185e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.038 | 38.038 | 38.038 | 0.0 | 92.93 Neigh | 0.72456 | 0.72456 | 0.72456 | 0.0 | 1.77 Comm | 0.55963 | 0.55963 | 0.55963 | 0.0 | 1.37 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0023389 | 0.0023389 | 0.0023389 | 0.0 | 0.01 Other | | 1.605 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 187559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187559 -409.77599 -409.77599 -123.00137 673.16843 -446.76865 -595.4039 -409.77599 0 187600 -409.77717 -409.77717 -10.688957 6.3047534 -25.032026 -13.339597 -409.77717 0 187700 -409.77723 -409.77723 -3.4312024 -14.217788 8.0889265 -4.1647452 -409.77723 0 187800 -409.77724 -409.77724 1.4460812 -2.4853192 4.9493319 1.8742309 -409.77724 0 187900 -409.77724 -409.77724 0.51478393 -1.9893234 0.03019858 3.5034767 -409.77724 0 188000 -409.77724 -409.77724 -0.16377255 -0.1826112 -0.15508109 -0.15362537 -409.77724 0 188100 -409.77724 -409.77724 -5.9547834e-05 -0.00047927977 -8.9627579e-05 0.00039026385 -409.77724 0 188200 -409.77724 -409.77724 -0.00011394091 -8.2644343e-05 -0.00016294707 -9.6231317e-05 -409.77724 0 188300 -409.77724 -409.77724 1.0657954e-08 1.6650611e-08 9.7961046e-09 5.5271474e-09 -409.77724 0 188389 -409.77724 -409.77724 2.6419975e-08 2.5570154e-08 3.5256946e-08 1.8432825e-08 -409.77724 0 Loop time of 38.8421 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 = -409.775991629 -409.777239015 -409.777239015 Force two-norm initial, final = 0.869662 5.46686e-11 Force max component initial, final = 0.57225 2.99755e-11 Final line search alpha, max atom move = 1 2.99755e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.615 | 35.615 | 35.615 | 0.0 | 91.69 Neigh | 1.3099 | 1.3099 | 1.3099 | 0.0 | 3.37 Comm | 0.5397 | 0.5397 | 0.5397 | 0.0 | 1.39 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.01 Other | | 1.376 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 188389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188389 -409.83703 -409.83703 -112.27489 699.7619 -502.39331 -534.19327 -409.83703 0 188400 -409.83791 -409.83791 18.84516 4.0230089 25.099559 27.412912 -409.83791 0 188500 -409.8381 -409.8381 2.8267983 3.7576826 -0.1089459 4.8316582 -409.8381 0 188600 -409.8381 -409.8381 0.53558585 0.52934731 0.2526928 0.82471745 -409.8381 0 188700 -409.8381 -409.8381 0.66264937 0.50592026 0.94935551 0.53267234 -409.8381 0 188787 -409.8381 -409.8381 -0.033311557 -0.022335869 -0.039861875 -0.037736928 -409.8381 0 Loop time of 18.8521 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837030256 -409.838104288 -409.838104288 Force two-norm initial, final = 0.874905 9.03059e-05 Force max component initial, final = 0.594798 3.38889e-05 Final line search alpha, max atom move = 1 3.38889e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.056 | 17.056 | 17.056 | 0.0 | 90.47 Neigh | 0.71217 | 0.71217 | 0.71217 | 0.0 | 3.78 Comm | 0.34283 | 0.34283 | 0.34283 | 0.0 | 1.82 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.00 Other | | 0.7402 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 188787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188787 -409.8822 -409.8822 -83.198094 681.4169 -537.09493 -393.91625 -409.8822 0 188800 -409.88276 -409.88276 43.493612 10.03183 71.525895 48.923112 -409.88276 0 188900 -409.88288 -409.88288 -4.4590162 -5.2408569 -11.095526 2.9593338 -409.88288 0 189000 -409.88288 -409.88288 -0.070348433 -1.673452 0.050154832 1.4122519 -409.88288 0 189100 -409.88288 -409.88288 -0.12347864 -0.31743895 -0.06794952 0.01495254 -409.88288 0 189143 -409.88288 -409.88288 0.018245317 0.030259645 0.0032600133 0.021216291 -409.88288 0 Loop time of 16.633 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882195817 -409.882877729 -409.882877729 Force two-norm initial, final = 0.81776 3.65797e-05 Force max component initial, final = 0.579154 2.57071e-05 Final line search alpha, max atom move = 1 2.57071e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 91.62 Neigh | 0.45485 | 0.45485 | 0.45485 | 0.0 | 2.73 Comm | 0.26972 | 0.26972 | 0.26972 | 0.0 | 1.62 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.00 Other | | 0.6677 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 189143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189143 -409.90199 -409.90199 -36.773655 616.40782 -550.53069 -176.19809 -409.90199 0 189200 -409.90226 -409.90226 3.024687 2.6190676 2.7074223 3.7475711 -409.90226 0 189300 -409.90227 -409.90227 -0.80837142 -0.98739349 -3.042932 1.6052112 -409.90227 0 189400 -409.90227 -409.90227 -0.75855141 0.96601422 -2.5826372 -0.65903119 -409.90227 0 189500 -409.90227 -409.90227 -0.021092817 -0.044311715 0.035429506 -0.054396241 -409.90227 0 189600 -409.90227 -409.90227 0.007501787 0.06905631 -0.088248018 0.041697069 -409.90227 0 189700 -409.90227 -409.90227 -0.0019419435 -0.0027404374 -0.026291874 0.023206481 -409.90227 0 189800 -409.90227 -409.90227 -0.00028299453 -0.00041286466 -0.00021945106 -0.00021666789 -409.90227 0 189900 -409.90227 -409.90227 1.0818712e-06 -1.6527676e-06 -2.6121759e-06 7.510557e-06 -409.90227 0 189934 -409.90227 -409.90227 5.0817857e-09 -3.3502277e-08 8.2211638e-08 -3.3464004e-08 -409.90227 0 Loop time of 36.1525 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.901989498 -409.90226634 -409.90226634 Force two-norm initial, final = 0.720172 8.12052e-11 Force max component initial, final = 0.523868 6.98889e-11 Final line search alpha, max atom move = 1 6.98889e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.018 | 34.018 | 34.018 | 0.0 | 94.09 Neigh | 0.32948 | 0.32948 | 0.32948 | 0.0 | 0.91 Comm | 0.46689 | 0.46689 | 0.46689 | 0.0 | 1.29 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0018194 | 0.0018194 | 0.0018194 | 0.0 | 0.01 Other | | 1.336 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 189934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189934 -409.88829 -409.88829 27.179592 499.66569 -540.33155 122.20464 -409.88829 0 190000 -409.88849 -409.88849 -1.3701726 1.4312634 -0.63872948 -4.9030518 -409.88849 0 190100 -409.88849 -409.88849 0.40339899 0.9423778 -2.7398562 3.0076754 -409.88849 0 190200 -409.88849 -409.88849 0.011956435 -0.32440724 0.18253851 0.17773804 -409.88849 0 190300 -409.88849 -409.88849 -0.015437716 -0.015751662 -0.015194854 -0.015366631 -409.88849 0 190400 -409.88849 -409.88849 -3.5454579e-06 -1.7781215e-05 7.4088778e-06 -2.6403653e-07 -409.88849 0 190468 -409.88849 -409.88849 -7.7980484e-09 3.1152681e-09 4.7647726e-09 -3.1274186e-08 -409.88849 0 Loop time of 25.2127 on 1 procs for 534 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 = -409.888292397 -409.888488879 -409.888488879 Force two-norm initial, final = 0.63549 3.78475e-11 Force max component initial, final = 0.4592 2.65778e-11 Final line search alpha, max atom move = 1 2.65778e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.86 | 23.86 | 23.86 | 0.0 | 94.63 Neigh | 0.21165 | 0.21165 | 0.21165 | 0.0 | 0.84 Comm | 0.25698 | 0.25698 | 0.25698 | 0.0 | 1.02 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.00 Other | | 0.8829 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 190468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190468 -409.83615 -409.83615 95.9476 341.00969 -509.89957 456.73268 -409.83615 0 190500 -409.83687 -409.83687 -12.001108 -4.4677399 -15.519386 -16.016199 -409.83687 0 190600 -409.83691 -409.83691 -0.78465786 -0.93313409 -1.0164562 -0.40438329 -409.83691 0 190700 -409.83691 -409.83691 -0.0070204864 0.034584742 -0.055781032 0.00013483045 -409.83691 0 190800 -409.83691 -409.83691 -0.0064101213 -0.0060143396 -0.0051340416 -0.0080819828 -409.83691 0 190855 -409.83691 -409.83691 0.00082027474 0.0011139999 0.0013366067 1.0217601e-05 -409.83691 0 Loop time of 18.8797 on 1 procs for 387 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 = -409.836150618 -409.836914946 -409.836914946 Force two-norm initial, final = 0.663802 1.70323e-06 Force max component initial, final = 0.433346 1.13631e-06 Final line search alpha, max atom move = 1 1.13631e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.475 | 17.475 | 17.475 | 0.0 | 92.56 Neigh | 0.37363 | 0.37363 | 0.37363 | 0.0 | 1.98 Comm | 0.28426 | 0.28426 | 0.28426 | 0.0 | 1.51 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.04241 | 0.04241 | 0.04241 | 0.0 | 0.22 Other | | 0.7039 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 190855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190855 -409.74522 -409.74522 175.54052 161.4233 -455.90346 821.10173 -409.74522 0 190900 -409.74721 -409.74721 -39.387704 -122.31821 35.712315 -31.557218 -409.74721 0 191000 -409.74732 -409.74732 -0.98425606 1.233501 -3.5848691 -0.60140012 -409.74732 0 191100 -409.74732 -409.74732 0.26096713 0.60920109 1.347558 -1.1738577 -409.74732 0 191200 -409.74732 -409.74732 -0.32489101 -0.26300779 -0.53511645 -0.1765488 -409.74732 0 191300 -409.74732 -409.74732 0.0096804754 0.031210971 0.0076338452 -0.0098033903 -409.74732 0 191400 -409.74732 -409.74732 -0.00012886608 -0.00081051249 -0.0011021614 0.0015260756 -409.74732 0 191500 -409.74732 -409.74732 -1.2753156e-06 -0.00082061488 0.00042228231 0.00039450662 -409.74732 0 191600 -409.74732 -409.74732 4.2743882e-08 -6.7903054e-08 1.6546398e-06 -1.4585051e-06 -409.74732 0 191700 -409.74732 -409.74732 -4.6912706e-09 -7.8465792e-09 3.5391031e-09 -9.7663357e-09 -409.74732 0 191795 -409.74732 -409.74732 1.4677003e-09 1.7772734e-09 1.6562301e-09 9.6959724e-10 -409.74732 0 Loop time of 45.3826 on 1 procs for 940 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 = -409.745221614 -409.747320445 -409.747320445 Force two-norm initial, final = 0.843177 4.00676e-12 Force max component initial, final = 0.697876 1.51067e-12 Final line search alpha, max atom move = 1 1.51067e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.574 | 42.574 | 42.574 | 0.0 | 93.81 Neigh | 0.70995 | 0.70995 | 0.70995 | 0.0 | 1.56 Comm | 0.5536 | 0.5536 | 0.5536 | 0.0 | 1.22 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.00 Other | | 1.543 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191795 -409.61997 -409.61997 240.42082 -34.505702 -393.68615 1149.4543 -409.61997 0 191800 -409.62252 -409.62252 -103.96177 -191.85892 -18.520432 -101.50595 -409.62252 0 191900 -409.62389 -409.62389 4.7591856 3.6154504 -0.8171488 11.479255 -409.62389 0 192000 -409.6239 -409.6239 1.6454901 4.811138 5.3221804 -5.1968481 -409.6239 0 192100 -409.6239 -409.6239 -0.68613237 -0.7352537 0.87526165 -2.1984051 -409.6239 0 192200 -409.6239 -409.6239 -0.119129 -0.10639442 -0.15948427 -0.091508308 -409.6239 0 192300 -409.6239 -409.6239 0.028937957 -0.012486875 0.064950952 0.034349794 -409.6239 0 192368 -409.6239 -409.6239 0.025948985 0.0164045 0.031425415 0.03001704 -409.6239 0 Loop time of 28.3384 on 1 procs for 573 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 = -409.619974376 -409.6239012 -409.6239012 Force two-norm initial, final = 1.08341 5.36478e-05 Force max component initial, final = 0.97708 2.67214e-05 Final line search alpha, max atom move = 1 2.67214e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.125 | 26.125 | 26.125 | 0.0 | 92.19 Neigh | 1.0107 | 1.0107 | 1.0107 | 0.0 | 3.57 Comm | 0.3075 | 0.3075 | 0.3075 | 0.0 | 1.09 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.00 Other | | 0.8934 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 192368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192368 -409.4685 -409.4685 294.20444 -209.81516 -328.66127 1421.0897 -409.4685 0 192400 -409.4739 -409.4739 21.863856 -19.084527 50.128426 34.54767 -409.4739 0 192500 -409.47427 -409.47427 -5.3796415 -2.1347002 0.42163724 -14.425862 -409.47427 0 192600 -409.47428 -409.47428 -0.12075537 1.5933654 -1.1002209 -0.85541066 -409.47428 0 192700 -409.47428 -409.47428 0.074057608 0.0613745 0.10719955 0.05359877 -409.47428 0 192800 -409.47428 -409.47428 0.0051590203 -0.002758964 0.021265513 -0.0030294883 -409.47428 0 192900 -409.47428 -409.47428 -0.0036102371 -0.0021484727 -0.0033398607 -0.005342378 -409.47428 0 193000 -409.47428 -409.47428 -2.2263372e-06 -5.3280113e-05 -8.6477762e-09 4.6609749e-05 -409.47428 0 193100 -409.47428 -409.47428 -2.686247e-08 9.8559294e-08 -2.0635666e-07 2.7209952e-08 -409.47428 0 193151 -409.47428 -409.47428 -9.9245814e-09 3.4418177e-09 -3.3154253e-08 -6.1309045e-11 -409.47428 0 Loop time of 38.0836 on 1 procs for 783 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 = -409.468498619 -409.474277184 -409.474277184 Force two-norm initial, final = 1.315 3.1663e-11 Force max component initial, final = 1.2082 2.81963e-11 Final line search alpha, max atom move = 1 2.81963e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.322 | 35.322 | 35.322 | 0.0 | 92.75 Neigh | 0.79815 | 0.79815 | 0.79815 | 0.0 | 2.10 Comm | 0.48198 | 0.48198 | 0.48198 | 0.0 | 1.27 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.06 Other | | 1.459 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 193151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193151 -409.30075 -409.30075 329.0353 -359.26995 -262.86982 1609.2457 -409.30075 0 193200 -409.30761 -409.30761 -20.005788 -10.708787 -57.571726 8.2631477 -409.30761 0 193300 -409.30791 -409.30791 0.58417102 2.4057367 1.8420659 -2.4952895 -409.30791 0 193400 -409.30792 -409.30792 -1.7316599 -4.0471495 -1.5140737 0.36624338 -409.30792 0 193500 -409.30792 -409.30792 0.002785701 -0.005445804 0.007233877 0.00656903 -409.30792 0 193600 -409.30792 -409.30792 1.4132143e-05 0.00020980428 -0.00016657058 -8.3726666e-07 -409.30792 0 193700 -409.30792 -409.30792 9.8799711e-09 -9.0778753e-08 5.0456166e-08 6.9962501e-08 -409.30792 0 193704 -409.30792 -409.30792 2.4114988e-08 4.8889405e-07 -1.9804421e-07 -2.1850488e-07 -409.30792 0 Loop time of 26.5128 on 1 procs for 553 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 = -409.300750057 -409.307916269 -409.307916269 Force two-norm initial, final = 1.489 4.95232e-10 Force max component initial, final = 1.36849 4.15953e-10 Final line search alpha, max atom move = 1 4.15953e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.995 | 23.995 | 23.995 | 0.0 | 90.50 Neigh | 1.0141 | 1.0141 | 1.0141 | 0.0 | 3.83 Comm | 0.44549 | 0.44549 | 0.44549 | 0.0 | 1.68 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.00 Other | | 1.057 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 193704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193704 -409.12674 -409.12674 342.0099 -469.73286 -206.14798 1701.9105 -409.12674 0 193800 -409.13447 -409.13447 -11.65249 16.250525 -33.513044 -17.694951 -409.13447 0 193900 -409.13453 -409.13453 0.71549658 3.6695792 -0.67714877 -0.8459407 -409.13453 0 194000 -409.13453 -409.13453 0.31536239 -0.772741 1.355052 0.36377613 -409.13453 0 194100 -409.13453 -409.13453 -1.4928686 -2.6036003 -1.6387033 -0.23630224 -409.13453 0 194200 -409.13453 -409.13453 -0.11987393 0.04825802 -0.27468838 -0.13319144 -409.13453 0 194300 -409.13453 -409.13453 0.0089216647 -0.0067840356 0.016342949 0.01720608 -409.13453 0 194400 -409.13453 -409.13453 -0.0011862983 -0.00097146058 -0.00033535835 -0.002252076 -409.13453 0 194500 -409.13453 -409.13453 1.0154602e-07 9.2843866e-08 5.0813348e-08 1.6098083e-07 -409.13453 0 194600 -409.13453 -409.13453 1.6984635e-10 7.1520193e-09 -1.1983896e-08 5.3414162e-09 -409.13453 0 194646 -409.13453 -409.13453 1.2390483e-08 2.4516425e-08 4.6620051e-09 7.9930196e-09 -409.13453 0 Loop time of 43.6415 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 = -409.126741756 -409.134530383 -409.134530383 Force two-norm initial, final = 1.5836 2.27154e-11 Force max component initial, final = 1.44768 2.08654e-11 Final line search alpha, max atom move = 1 2.08654e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.237 | 40.237 | 40.237 | 0.0 | 92.20 Neigh | 1.1483 | 1.1483 | 1.1483 | 0.0 | 2.63 Comm | 0.64239 | 0.64239 | 0.64239 | 0.0 | 1.47 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0023062 | 0.0023062 | 0.0023062 | 0.0 | 0.01 Other | | 1.612 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 194646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194646 -408.95534 -408.95534 342.17274 -529.97871 -156.47971 1712.9766 -408.95534 0 194700 -408.96272 -408.96272 21.654728 3.1467083 67.991 -6.1735232 -408.96272 0 194800 -408.96298 -408.96298 1.8297927 -0.39131998 6.8766753 -0.99597712 -408.96298 0 194900 -408.96299 -408.96299 -2.881413 -0.95861722 -0.11606051 -7.5695613 -408.96299 0 195000 -408.96299 -408.96299 -0.025383871 -0.059639684 -0.0023060315 -0.014205899 -408.96299 0 195100 -408.96299 -408.96299 -0.0020136766 -0.0030696282 -0.00058029272 -0.002391109 -408.96299 0 195200 -408.96299 -408.96299 -1.1997343e-05 1.799905e-06 -1.6501392e-05 -2.1290541e-05 -408.96299 0 195300 -408.96299 -408.96299 -1.8827605e-08 -1.2549778e-08 -4.9031136e-08 5.0980999e-09 -408.96299 0 195308 -408.96299 -408.96299 -2.4311937e-08 -1.2402228e-07 -1.9422154e-08 7.0508626e-08 -408.96299 0 Loop time of 31.351 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 = -408.955339748 -408.962986713 -408.962986713 Force two-norm initial, final = 1.60153 1.55491e-10 Force max component initial, final = 1.45752 1.05585e-10 Final line search alpha, max atom move = 1 1.05585e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.53 | 28.53 | 28.53 | 0.0 | 91.00 Neigh | 1.314 | 1.314 | 1.314 | 0.0 | 4.19 Comm | 0.35486 | 0.35486 | 0.35486 | 0.0 | 1.13 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.01 Other | | 1.151 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 195308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195308 -408.79379 -408.79379 327.21231 -547.79287 -114.5445 1643.9743 -408.79379 0 195400 -408.8006 -408.8006 72.501961 89.398425 48.479556 79.627901 -408.8006 0 195500 -408.80065 -408.80065 6.8369669 6.1104194 2.0155764 12.384905 -408.80065 0 195600 -408.80065 -408.80065 4.25374 4.7774591 6.1625632 1.8211977 -408.80065 0 195700 -408.80065 -408.80065 0.03562574 -0.090309571 0.64687992 -0.44969313 -408.80065 0 195800 -408.80066 -408.80066 -0.15064523 -0.30457164 -0.0029927214 -0.14437133 -408.80066 0 195900 -408.80066 -408.80066 -0.008625931 -0.063581563 0.041037825 -0.0033340555 -408.80066 0 196000 -408.80066 -408.80066 -0.010568443 -0.0096026071 -0.015505851 -0.006596872 -408.80066 0 196100 -408.80066 -408.80066 -7.5070229e-06 -4.7071298e-05 3.2579997e-05 -8.0297677e-06 -408.80066 0 196200 -408.80066 -408.80066 1.1357393e-07 1.7905692e-07 3.8697567e-08 1.2296731e-07 -408.80066 0 196202 -408.80066 -408.80066 -1.4401971e-09 1.1158391e-07 8.3995859e-08 -1.9990036e-07 -408.80066 0 Loop time of 42.0526 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 = -408.793791492 -408.800655071 -408.800655071 Force two-norm initial, final = 1.54358 2.24137e-10 Force max component initial, final = 1.39922 1.7011e-10 Final line search alpha, max atom move = 1 1.7011e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.257 | 38.257 | 38.257 | 0.0 | 90.97 Neigh | 1.5905 | 1.5905 | 1.5905 | 0.0 | 3.78 Comm | 0.68692 | 0.68692 | 0.68692 | 0.0 | 1.63 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.01 Other | | 1.516 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 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 : 196202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196202 -408.64766 -408.64766 298.5777 -528.97185 -81.466438 1506.1714 -408.64766 0 196300 -408.65331 -408.65331 -1.3342693 8.9364615 -28.006674 15.067405 -408.65331 0 196400 -408.65332 -408.65332 -2.0177216 3.2715784 -4.0850234 -5.2397198 -408.65332 0 196500 -408.65332 -408.65332 0.71931378 0.71268285 1.164647 0.2806115 -408.65332 0 196600 -408.65332 -408.65332 -0.092803723 -0.12124832 0.0061099779 -0.16327283 -408.65332 0 196700 -408.65332 -408.65332 -0.010426958 -0.006520531 -0.021851341 -0.0029090034 -408.65332 0 196800 -408.65332 -408.65332 -0.00094919459 0.002895049 -0.0025916342 -0.0031509986 -408.65332 0 196900 -408.65332 -408.65332 7.5742529e-05 0.0010006908 0.00068269984 -0.0014561631 -408.65332 0 196944 -408.65332 -408.65332 -5.5519461e-05 0.00013266033 -0.00023941345 -5.9805271e-05 -408.65332 0 Loop time of 34.5733 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 = -408.647660925 -408.653324218 -408.653324218 Force two-norm initial, final = 1.41969 2.45313e-07 Force max component initial, final = 1.28232 2.03872e-07 Final line search alpha, max atom move = 1 2.03872e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.976 | 31.976 | 31.976 | 0.0 | 92.49 Neigh | 0.91746 | 0.91746 | 0.91746 | 0.0 | 2.65 Comm | 0.43762 | 0.43762 | 0.43762 | 0.0 | 1.27 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.00 Other | | 1.24 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 80 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196944 -408.52106 -408.52106 258.3436 -482.82264 -59.576036 1317.4295 -408.52106 0 197000 -408.52521 -408.52521 7.47589 -43.21551 21.014806 44.628374 -408.52521 0 197100 -408.52533 -408.52533 -1.6613218 -3.1690061 3.6309527 -5.4459122 -408.52533 0 197200 -408.52534 -408.52534 -1.9552891 -2.8134865 -2.2126878 -0.83969283 -408.52534 0 197300 -408.52534 -408.52534 -1.673427 0.62179503 -0.43690483 -5.2051713 -408.52534 0 197400 -408.52534 -408.52534 -0.22773851 -0.29539102 0.18245043 -0.57027495 -408.52534 0 197500 -408.52534 -408.52534 -0.0041691014 -0.0084194275 -0.0079369488 0.0038490721 -408.52534 0 197515 -408.52534 -408.52534 0.00092246816 0.0064508332 -0.0029163656 -0.00076706308 -408.52534 0 Loop time of 26.3995 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 = -408.521063292 -408.525337354 -408.525337354 Force two-norm initial, final = 1.2465 6.36686e-06 Force max component initial, final = 1.12194 5.49598e-06 Final line search alpha, max atom move = 1 5.49598e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.41 | 24.41 | 24.41 | 0.0 | 92.46 Neigh | 0.59586 | 0.59586 | 0.59586 | 0.0 | 2.26 Comm | 0.59044 | 0.59044 | 0.59044 | 0.0 | 2.24 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.08 Other | | 0.7813 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 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 : 197515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197515 -408.41689 -408.41689 212.55444 -412.03389 -41.667651 1091.3649 -408.41689 0 197600 -408.41977 -408.41977 -14.7969 29.030237 -71.472066 -1.9488713 -408.41977 0 197700 -408.4198 -408.4198 -0.0089446095 -1.0134463 0.3448377 0.64177472 -408.4198 0 197800 -408.4198 -408.4198 -2.0008509 -1.66125 -2.0836119 -2.2576908 -408.4198 0 197900 -408.4198 -408.4198 0.080738394 -0.19140434 0.58918409 -0.15556456 -408.4198 0 198000 -408.4198 -408.4198 -0.036384559 -0.0084340156 -0.048894247 -0.051825415 -408.4198 0 198100 -408.4198 -408.4198 0.0037784422 0.0024756838 -0.00013358935 0.008993232 -408.4198 0 198133 -408.4198 -408.4198 0.00012816467 6.505364e-06 0.00077432919 -0.00039634055 -408.4198 0 Loop time of 28.6443 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.416894309 -408.41980342 -408.41980342 Force two-norm initial, final = 1.03556 7.78488e-07 Force max component initial, final = 0.929649 6.59688e-07 Final line search alpha, max atom move = 1 6.59688e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.426 | 26.426 | 26.426 | 0.0 | 92.26 Neigh | 0.79925 | 0.79925 | 0.79925 | 0.0 | 2.79 Comm | 0.3123 | 0.3123 | 0.3123 | 0.0 | 1.09 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.08 Other | | 1.084 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 198133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198133 -408.33713 -408.33713 164.9469 -321.16041 -25.708184 841.70929 -408.33713 0 198200 -408.33882 -408.33882 47.183843 -26.085985 96.158145 71.479367 -408.33882 0 198300 -408.33885 -408.33885 1.249046 1.637315 -0.22589492 2.3357178 -408.33885 0 198400 -408.33885 -408.33885 -0.1862296 0.15712432 0.41048155 -1.1262947 -408.33885 0 198500 -408.33885 -408.33885 -0.012285146 -0.043970369 0.011933419 -0.0048184882 -408.33885 0 198600 -408.33885 -408.33885 -0.010842352 -0.019717233 -0.00087554293 -0.01193428 -408.33885 0 198681 -408.33885 -408.33885 -0.0024407493 -0.024145011 0.015039892 0.0017828708 -408.33885 0 Loop time of 25.6104 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 = -408.337134935 -408.33885449 -408.33885449 Force two-norm initial, final = 0.799261 2.45601e-05 Force max component initial, final = 0.717135 2.05772e-05 Final line search alpha, max atom move = 1 2.05772e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.709 | 23.709 | 23.709 | 0.0 | 92.58 Neigh | 0.72477 | 0.72477 | 0.72477 | 0.0 | 2.83 Comm | 0.25583 | 0.25583 | 0.25583 | 0.0 | 1.00 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.00 Other | | 0.9192 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 60 Dangerous builds = 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 : 198681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198681 -408.28308 -408.28308 113.58566 -217.47387 -15.298539 573.52938 -408.28308 0 198700 -408.28378 -408.28378 33.025554 104.8477 9.5714511 -15.342491 -408.28378 0 198800 -408.28388 -408.28388 -0.098944635 7.861856 9.6931217 -17.851812 -408.28388 0 198900 -408.28388 -408.28388 -0.99062138 -1.3268524 -3.1866063 1.5415946 -408.28388 0 199000 -408.28388 -408.28388 0.81408014 0.59064055 1.1052044 0.74639542 -408.28388 0 199100 -408.28388 -408.28388 0.040947514 0.12372742 0.18173307 -0.18261794 -408.28388 0 199200 -408.28388 -408.28388 0.014169776 0.022020821 0.015397757 0.0050907503 -408.28388 0 199300 -408.28388 -408.28388 2.0084614e-05 6.4297991e-05 1.2450993e-05 -1.6495142e-05 -408.28388 0 199400 -408.28388 -408.28388 3.7721918e-05 3.6942443e-05 4.1333032e-05 3.4890277e-05 -408.28388 0 199500 -408.28388 -408.28388 -3.6017e-08 1.3526837e-07 -4.6777552e-08 -1.9654182e-07 -408.28388 0 199583 -408.28388 -408.28388 1.6391827e-09 2.3558669e-09 2.5242921e-09 3.7389105e-11 -408.28388 0 Loop time of 41.0569 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.283080953 -408.283881835 -408.283881835 Force two-norm initial, final = 0.544147 4.63792e-12 Force max component initial, final = 0.488726 2.15122e-12 Final line search alpha, max atom move = 1 2.15122e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.659 | 38.659 | 38.659 | 0.0 | 94.16 Neigh | 0.40181 | 0.40181 | 0.40181 | 0.0 | 0.98 Comm | 0.65939 | 0.65939 | 0.65939 | 0.0 | 1.61 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.334 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 34 Dangerous builds = 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 : 199583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199583 -408.25551 -408.25551 54.638664 -115.38155 -9.1483395 288.44588 -408.25551 0 199600 -408.2557 -408.2557 -28.836218 -74.636724 -34.582929 22.710999 -408.2557 0 199700 -408.25573 -408.25573 -1.8095016 -0.98596283 0.045391977 -4.4879339 -408.25573 0 199800 -408.25573 -408.25573 -0.4842238 0.75066608 -0.85164135 -1.3516961 -408.25573 0 199900 -408.25573 -408.25573 -0.012822352 0.0028176555 -0.10646996 0.06518525 -408.25573 0 200000 -408.25573 -408.25573 2.2497054e-06 3.7458562e-05 4.7183961e-05 -7.7893406e-05 -408.25573 0 200100 -408.25573 -408.25573 7.7297064e-08 1.1473714e-08 -2.5236383e-08 2.4565386e-07 -408.25573 0 200177 -408.25573 -408.25573 4.7424092e-09 -1.1771744e-08 1.8689505e-08 7.3094667e-09 -408.25573 0 Loop time of 27.0192 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 = -408.255513167 -408.255731289 -408.255731289 Force two-norm initial, final = 0.27633 2.11505e-11 Force max component initial, final = 0.245824 1.59285e-11 Final line search alpha, max atom move = 1 1.59285e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.28 | 25.28 | 25.28 | 0.0 | 93.56 Neigh | 0.27113 | 0.27113 | 0.27113 | 0.0 | 1.00 Comm | 0.44624 | 0.44624 | 0.44624 | 0.0 | 1.65 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.00 Other | | 1.02 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 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 : 200177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200177 -408.25478 -408.25478 4.1626288 0.60999849 -0.6599543 12.537842 -408.25478 0 200200 -408.2548 -408.2548 -10.418601 -8.2565803 -7.5242367 -15.474987 -408.2548 0 200300 -408.2548 -408.2548 0.34397953 1.1901226 -1.8754636 1.7172797 -408.2548 0 200400 -408.2548 -408.2548 -0.42736251 -0.25850145 -1.1450316 0.12144551 -408.2548 0 200500 -408.2548 -408.2548 -0.25313412 -0.22115647 -0.12818791 -0.410058 -408.2548 0 200600 -408.2548 -408.2548 -0.24424546 -0.15347103 -0.27908281 -0.30018255 -408.2548 0 200700 -408.2548 -408.2548 -0.00085917557 0.0038074568 -0.00064287869 -0.0057421048 -408.2548 0 200800 -408.2548 -408.2548 -2.8227183e-06 4.8626642e-05 -4.1968266e-05 -1.5126531e-05 -408.2548 0 200900 -408.2548 -408.2548 -5.1735215e-08 -4.030646e-08 -1.6571755e-08 -9.8327429e-08 -408.2548 0 200915 -408.2548 -408.2548 1.9026239e-08 3.2629143e-07 -1.703636e-07 -9.8849105e-08 -408.2548 0 Loop time of 33.6607 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 = -408.254784636 -408.254799848 -408.254799848 Force two-norm initial, final = 0.0233361 3.53131e-10 Force max component initial, final = 0.0106858 2.78093e-10 Final line search alpha, max atom move = 1 2.78093e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.776 | 31.776 | 31.776 | 0.0 | 94.40 Neigh | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.57 Comm | 0.45669 | 0.45669 | 0.45669 | 0.0 | 1.36 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0016804 | 0.0016804 | 0.0016804 | 0.0 | 0.00 Other | | 1.235 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200915 -408.28091 -408.28091 -51.275509 106.17943 6.5266741 -266.53263 -408.28091 0 201000 -408.2811 -408.2811 -10.954075 -10.322329 -24.042973 1.5030758 -408.2811 0 201100 -408.2811 -408.2811 -0.84397934 -3.3051152 -3.194266 3.9674432 -408.2811 0 201200 -408.2811 -408.2811 -0.69203837 -0.085895302 -1.5948464 -0.39537339 -408.2811 0 201300 -408.2811 -408.2811 -0.0058805589 -0.04233181 -0.09644604 0.12113617 -408.2811 0 201400 -408.2811 -408.2811 -0.0005341289 0.0024978185 0.0025641509 -0.0066643561 -408.2811 0 201500 -408.2811 -408.2811 0.00037921101 0.00012329841 0.00041231628 0.00060201832 -408.2811 0 201512 -408.2811 -408.2811 -1.4071836e-05 5.1253054e-05 -0.00013245803 3.8989465e-05 -408.2811 0 Loop time of 27.3066 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 = -408.280911375 -408.281101978 -408.281101978 Force two-norm initial, final = 0.255188 1.37769e-07 Force max component initial, final = 0.227162 1.12888e-07 Final line search alpha, max atom move = 1 1.12888e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.554 | 25.554 | 25.554 | 0.0 | 93.58 Neigh | 0.32973 | 0.32973 | 0.32973 | 0.0 | 1.21 Comm | 0.40313 | 0.40313 | 0.40313 | 0.0 | 1.48 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.01 Other | | 1.018 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201512 -408.33353 -408.33353 -105.473 210.07957 13.4112 -539.90978 -408.33353 0 201600 -408.33426 -408.33426 -3.3104272 8.7451984 -9.7788944 -8.8975855 -408.33426 0 201700 -408.33427 -408.33427 -4.507723 -6.4774201 -1.0035834 -6.0421657 -408.33427 0 201800 -408.33427 -408.33427 -0.033663614 -0.15731297 0.15522951 -0.098907378 -408.33427 0 201900 -408.33427 -408.33427 -0.051188502 -0.042765769 -0.05697264 -0.053827097 -408.33427 0 202000 -408.33427 -408.33427 -0.00013233748 -0.00010505156 -0.00013508506 -0.00015687583 -408.33427 0 202080 -408.33427 -408.33427 -1.930867e-07 -7.9602954e-07 -2.5116843e-07 4.6793787e-07 -408.33427 0 Loop time of 26.2324 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 = -408.333534168 -408.334269077 -408.334269077 Force two-norm initial, final = 0.513817 1.13854e-09 Force max component initial, final = 0.460133 6.78285e-10 Final line search alpha, max atom move = 1 6.78285e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.078 | 24.078 | 24.078 | 0.0 | 91.79 Neigh | 0.5153 | 0.5153 | 0.5153 | 0.0 | 1.96 Comm | 0.45098 | 0.45098 | 0.45098 | 0.0 | 1.72 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.01 Other | | 1.186 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 44 Dangerous builds = 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 : 202080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202080 -408.41188 -408.41188 -156.98798 301.91604 23.396535 -796.27652 -408.41188 0 202100 -408.41322 -408.41322 8.2664282 -35.236735 73.147955 -13.111936 -408.41322 0 202200 -408.41347 -408.41347 15.242136 33.202424 13.130611 -0.60662839 -408.41347 0 202300 -408.41349 -408.41349 -1.285707 -6.5254211 2.8637026 -0.19540257 -408.41349 0 202400 -408.41349 -408.41349 -0.79465214 -3.0750252 -1.2815444 1.9726132 -408.41349 0 202500 -408.41349 -408.41349 -0.1224086 1.1711369 -0.63034722 -0.90801551 -408.41349 0 202600 -408.41349 -408.41349 -0.020143582 0.043411923 -0.13293886 0.029096192 -408.41349 0 202700 -408.41349 -408.41349 -0.017205295 0.0062688573 -0.039414517 -0.018470226 -408.41349 0 202800 -408.41349 -408.41349 -5.8551899e-05 -0.012268527 0.026749391 -0.01465652 -408.41349 0 202835 -408.41349 -408.41349 -0.00024371345 0.012525331 0.0028576324 -0.016114104 -408.41349 0 Loop time of 35.4594 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 = -408.411883508 -408.413487423 -408.413487423 Force two-norm initial, final = 0.755281 1.76475e-05 Force max component initial, final = 0.678546 1.37325e-05 Final line search alpha, max atom move = 1 1.37325e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.314 | 32.314 | 32.314 | 0.0 | 91.13 Neigh | 1.228 | 1.228 | 1.228 | 0.0 | 3.46 Comm | 0.4989 | 0.4989 | 0.4989 | 0.0 | 1.41 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.06 Other | | 1.395 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202835 -408.51471 -408.51471 -200.79008 387.72618 37.072454 -1027.1689 -408.51471 0 202900 -408.51733 -408.51733 -50.407506 -4.3436668 -57.990233 -88.888619 -408.51733 0 203000 -408.51743 -408.51743 -1.2641635 0.63984016 -3.3994081 -1.0329225 -408.51743 0 203100 -408.51743 -408.51743 -0.24368732 2.5985945 -2.2302696 -1.0993868 -408.51743 0 203200 -408.51743 -408.51743 -0.09864627 -0.31323805 -0.45380009 0.47109933 -408.51743 0 203300 -408.51743 -408.51743 -0.00019628798 -0.0013523179 -0.00062548512 0.0013889391 -408.51743 0 203400 -408.51743 -408.51743 -6.3184793e-06 -4.5046855e-06 -8.5615743e-06 -5.8891783e-06 -408.51743 0 203500 -408.51743 -408.51743 1.1398014e-07 1.1317769e-07 -2.7706827e-08 2.5646955e-07 -408.51743 0 203584 -408.51743 -408.51743 3.8757325e-09 7.0764578e-09 1.057012e-08 -6.0193801e-09 -408.51743 0 Loop time of 34.768 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 = -408.514705319 -408.517428575 -408.517428575 Force two-norm initial, final = 0.974228 2.87468e-11 Force max component initial, final = 0.875159 9.00456e-12 Final line search alpha, max atom move = 1 9.00456e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.909 | 31.909 | 31.909 | 0.0 | 91.78 Neigh | 0.90772 | 0.90772 | 0.90772 | 0.0 | 2.61 Comm | 0.53535 | 0.53535 | 0.53535 | 0.0 | 1.54 Output | 0.01669 | 0.01669 | 0.01669 | 0.0 | 0.05 Modify | 0.042489 | 0.042489 | 0.042489 | 0.0 | 0.12 Other | | 1.356 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 203584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203584 -408.64002 -408.64002 -246.12151 444.33476 53.309672 -1236.009 -408.64002 0 203600 -408.64322 -408.64322 -148.00337 -186.4087 57.411466 -315.01287 -408.64322 0 203700 -408.644 -408.644 -4.2184856 -3.0667951 -5.5141125 -4.0745492 -408.644 0 203800 -408.64403 -408.64403 -1.6951598 -6.0780922 2.7945693 -1.8019565 -408.64403 0 203900 -408.64403 -408.64403 0.030168223 0.027230179 0.011936528 0.051337963 -408.64403 0 204000 -408.64403 -408.64403 0.0005436555 0.00026074678 0.00074094288 0.00062927685 -408.64403 0 204100 -408.64403 -408.64403 5.9686647e-06 3.5265729e-06 2.2220145e-06 1.2157407e-05 -408.64403 0 204200 -408.64403 -408.64403 -2.3181909e-07 -1.4326588e-07 -2.8884523e-07 -2.6334615e-07 -408.64403 0 204286 -408.64403 -408.64403 2.1526781e-10 -4.1681134e-09 4.4539252e-10 4.3685243e-09 -408.64403 0 Loop time of 32.7691 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.640022967 -408.644030965 -408.644030965 Force two-norm initial, final = 1.1663 8.19247e-12 Force max component initial, final = 1.05288 3.72169e-12 Final line search alpha, max atom move = 1 3.72169e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.075 | 30.075 | 30.075 | 0.0 | 91.78 Neigh | 0.94945 | 0.94945 | 0.94945 | 0.0 | 2.90 Comm | 0.56764 | 0.56764 | 0.56764 | 0.0 | 1.73 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.05 Other | | 1.159 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 204286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204286 -408.78497 -408.78497 -279.83946 490.58718 75.415867 -1405.5214 -408.78497 0 204300 -408.78909 -408.78909 206.32084 317.63228 52.348086 248.98216 -408.78909 0 204400 -408.79023 -408.79023 -30.85555 -63.623209 -23.730244 -5.2131968 -408.79023 0 204500 -408.79028 -408.79028 0.2443134 0.66947533 0.54385004 -0.48038515 -408.79028 0 204600 -408.79028 -408.79028 -0.060348869 -0.16353756 -0.11093984 0.093430786 -408.79028 0 204700 -408.79028 -408.79028 0.0024223259 0.037011278 -0.021227016 -0.0085172845 -408.79028 0 204800 -408.79028 -408.79028 0.00084048208 0.00068149506 0.0012218577 0.00061809343 -408.79028 0 204900 -408.79028 -408.79028 -5.2467878e-05 -5.1524187e-05 -5.8726389e-05 -4.715306e-05 -408.79028 0 205000 -408.79028 -408.79028 -1.9523027e-08 -8.5541502e-07 -9.2478342e-07 1.7216294e-06 -408.79028 0 205078 -408.79028 -408.79028 -7.7159626e-09 -8.045624e-09 -1.7106471e-08 2.0042074e-09 -408.79028 0 Loop time of 37.0987 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 = -408.784972682 -408.790277517 -408.790277517 Force two-norm initial, final = 1.32313 2.84871e-11 Force max component initial, final = 1.19698 1.45653e-11 Final line search alpha, max atom move = 1 1.45653e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.912 | 33.912 | 33.912 | 0.0 | 91.41 Neigh | 1.2888 | 1.2888 | 1.2888 | 0.0 | 3.47 Comm | 0.51413 | 0.51413 | 0.51413 | 0.0 | 1.39 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.018142 | 0.018142 | 0.018142 | 0.0 | 0.05 Other | | 1.365 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 Neighbor list builds = 109 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 : 205078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205078 -408.94547 -408.94547 -304.95871 508.06033 104.85172 -1527.7882 -408.94547 0 205100 -408.95084 -408.95084 -97.095438 74.725004 -225.78092 -140.23039 -408.95084 0 205200 -408.95185 -408.95185 -2.2650231 -8.1768117 -2.9417839 4.3235263 -408.95185 0 205300 -408.9519 -408.9519 -0.90657778 -0.62860514 -2.5230015 0.43187334 -408.9519 0 205400 -408.9519 -408.9519 -1.7970862 -2.5033863 -2.4209462 -0.46692615 -408.9519 0 205500 -408.9519 -408.9519 -0.021008456 -0.022421198 0.009106642 -0.049710811 -408.9519 0 205600 -408.9519 -408.9519 3.5234565e-05 -0.0012462872 0.00096356965 0.00038842123 -408.9519 0 205700 -408.9519 -408.9519 4.8249281e-06 5.7450031e-05 2.571429e-05 -6.8689537e-05 -408.9519 0 205800 -408.9519 -408.9519 1.3017072e-08 1.4761774e-08 7.4260194e-08 -4.9970752e-08 -408.9519 0 205890 -408.9519 -408.9519 7.0839046e-09 2.6686249e-08 -2.2514263e-09 -3.1831088e-09 -408.9519 0 Loop time of 37.9801 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 = -408.945466118 -408.9519008 -408.9519008 Force two-norm initial, final = 1.43323 2.66225e-11 Force max component initial, final = 1.30074 2.27082e-11 Final line search alpha, max atom move = 1 2.27082e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.691 | 34.691 | 34.691 | 0.0 | 91.34 Neigh | 1.0994 | 1.0994 | 1.0994 | 0.0 | 2.89 Comm | 0.70801 | 0.70801 | 0.70801 | 0.0 | 1.86 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.00 Other | | 1.479 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205890 -409.11601 -409.11601 -317.50204 493.37959 142.9189 -1588.8046 -409.11601 0 205900 -409.12125 -409.12125 100.76495 482.53931 -384.42239 204.17792 -409.12125 0 206000 -409.12309 -409.12309 -14.268583 18.939596 -86.514655 24.76931 -409.12309 0 206100 -409.12319 -409.12319 0.45660583 -1.3649066 1.0676176 1.6671065 -409.12319 0 206200 -409.12319 -409.12319 -0.0160967 1.2722287 -1.2365771 -0.083941714 -409.12319 0 206300 -409.12319 -409.12319 -0.52990014 -0.76532937 -0.53066949 -0.29370155 -409.12319 0 206356 -409.12319 -409.12319 -0.0014015585 0.035839263 -0.036582485 -0.003461453 -409.12319 0 Loop time of 22.5077 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 = -409.116009578 -409.123191389 -409.123191389 Force two-norm initial, final = 1.48481 4.90174e-05 Force max component initial, final = 1.35229 3.1129e-05 Final line search alpha, max atom move = 1 3.1129e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 88.59 Neigh | 1.4018 | 1.4018 | 1.4018 | 0.0 | 6.23 Comm | 0.36025 | 0.36025 | 0.36025 | 0.0 | 1.60 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.00 Other | | 0.8053 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206356 -409.28951 -409.28951 -319.65768 439.42632 187.99574 -1586.3951 -409.28951 0 206400 -409.29648 -409.29648 0.087509628 -24.62788 9.2140388 15.67637 -409.29648 0 206500 -409.29687 -409.29687 0.28464356 0.99310863 1.903511 -2.0426889 -409.29687 0 206600 -409.29687 -409.29687 -0.26321426 -0.64064349 -0.42371994 0.27472066 -409.29687 0 206700 -409.29687 -409.29687 0.058758116 -0.2368571 0.043913475 0.36921797 -409.29687 0 206800 -409.29688 -409.29688 -0.26110176 -0.35257811 -0.11221582 -0.31851133 -409.29688 0 206900 -409.29688 -409.29688 0.15486163 0.18466797 -0.017623535 0.29754045 -409.29688 0 207000 -409.29688 -409.29688 -0.017919686 0.12734491 -0.072160424 -0.10894355 -409.29688 0 207100 -409.29688 -409.29688 0.00024783721 0.0034574552 -0.0030966121 0.00038266851 -409.29688 0 207200 -409.29688 -409.29688 -1.6836257e-09 -3.5445418e-08 1.0794216e-06 -1.0490271e-06 -409.29688 0 207300 -409.29688 -409.29688 5.0493718e-09 1.1936097e-08 -2.9949297e-10 3.511511e-09 -409.29688 0 207345 -409.29688 -409.29688 4.5033066e-09 1.3281652e-08 2.1467904e-09 -1.9185229e-09 -409.29688 0 Loop time of 45.7944 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 = -409.289513928 -409.2968751 -409.2968751 Force two-norm initial, final = 1.47483 1.23425e-11 Force max component initial, final = 1.34984 1.1295e-11 Final line search alpha, max atom move = 1 1.1295e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.281 | 42.281 | 42.281 | 0.0 | 92.33 Neigh | 1.0708 | 1.0708 | 1.0708 | 0.0 | 2.34 Comm | 0.62705 | 0.62705 | 0.62705 | 0.0 | 1.37 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.01 Other | | 1.813 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 207345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207345 -409.45734 -409.45734 -307.01556 344.71628 241.36696 -1507.1299 -409.45734 0 207400 -409.46382 -409.46382 4.43656 74.293231 -42.521365 -18.462186 -409.46382 0 207500 -409.46417 -409.46417 -0.77388818 -0.4231619 -0.39789234 -1.5006103 -409.46417 0 207600 -409.46418 -409.46418 -0.18915031 2.6844588 -0.11460369 -3.137306 -409.46418 0 207700 -409.46418 -409.46418 0.16425684 0.18827724 0.16469707 0.13979622 -409.46418 0 207800 -409.46418 -409.46418 0.0091652532 0.010924054 0.011658735 0.0049129705 -409.46418 0 207900 -409.46418 -409.46418 0.00040085363 0.000319184 0.00041192499 0.0004714519 -409.46418 0 208000 -409.46418 -409.46418 8.2389251e-06 -7.5624385e-05 1.2307608e-05 8.8033552e-05 -409.46418 0 208100 -409.46418 -409.46418 2.8007492e-07 1.0075769e-06 -4.7850755e-07 3.1115544e-07 -409.46418 0 208200 -409.46418 -409.46418 7.3558523e-09 1.809016e-08 -1.5267186e-08 1.9244584e-08 -409.46418 0 208252 -409.46418 -409.46418 3.6522055e-09 -4.5152073e-10 3.417286e-09 7.9908512e-09 -409.46418 0 Loop time of 42.0531 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 = -409.45734282 -409.464176166 -409.464176166 Force two-norm initial, final = 1.39443 8.68192e-12 Force max component initial, final = 1.28202 6.79889e-12 Final line search alpha, max atom move = 1 6.79889e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.728 | 38.728 | 38.728 | 0.0 | 92.09 Neigh | 0.95653 | 0.95653 | 0.95653 | 0.0 | 2.27 Comm | 0.68646 | 0.68646 | 0.68646 | 0.0 | 1.63 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.05 Other | | 1.659 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 208252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208252 -409.60983 -409.60983 -276.78486 211.16877 304.06113 -1345.5845 -409.60983 0 208300 -409.61512 -409.61512 -10.720557 6.889387 -15.618629 -23.43243 -409.61512 0 208400 -409.61539 -409.61539 -2.1118018 -13.142864 19.164525 -12.357066 -409.61539 0 208500 -409.61542 -409.61542 0.12750855 -0.26469455 0.47077557 0.17644463 -409.61542 0 208600 -409.61542 -409.61542 -0.071530424 0.99817037 -0.5137966 -0.69896504 -409.61542 0 208700 -409.61542 -409.61542 0.015478755 0.049673842 0.078138767 -0.081376345 -409.61542 0 208800 -409.61542 -409.61542 -0.0047786016 0.054004041 -0.0027176522 -0.065622193 -409.61542 0 208900 -409.61542 -409.61542 -6.5469564e-05 0.00024217936 0.00078324915 -0.0012218372 -409.61542 0 209000 -409.61542 -409.61542 -3.2295892e-06 -6.5851497e-05 7.9628273e-05 -2.3465543e-05 -409.61542 0 209081 -409.61542 -409.61542 -1.20255e-08 7.9995265e-08 -1.3203357e-09 -1.1475143e-07 -409.61542 0 Loop time of 39.2197 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 = -409.609832854 -409.615423963 -409.615423963 Force two-norm initial, final = 1.24467 2.59583e-10 Force max component initial, final = 1.14429 9.76074e-11 Final line search alpha, max atom move = 1 9.76074e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.833 | 35.833 | 35.833 | 0.0 | 91.36 Neigh | 1.6441 | 1.6441 | 1.6441 | 0.0 | 4.19 Comm | 0.60446 | 0.60446 | 0.60446 | 0.0 | 1.54 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.018297 | 0.018297 | 0.018297 | 0.0 | 0.05 Other | | 1.12 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209081 -409.73718 -409.73718 -230.27196 48.230789 370.46977 -1109.5164 -409.73718 0 209100 -409.74041 -409.74041 -307.29381 -294.64488 -463.2577 -163.97886 -409.74041 0 209200 -409.74103 -409.74103 -14.339894 -11.846098 -23.683142 -7.4904431 -409.74103 0 209300 -409.74107 -409.74107 1.6073979 3.4170909 1.1780131 0.22708966 -409.74107 0 209400 -409.74107 -409.74107 2.4406569 1.8529205 1.2935107 4.1755396 -409.74107 0 209500 -409.74107 -409.74107 0.094482183 0.16278064 0.075683681 0.044982227 -409.74107 0 209600 -409.74107 -409.74107 0.00011513178 0.00025591082 -0.0025061684 0.0025956529 -409.74107 0 209700 -409.74107 -409.74107 -0.00020545056 -0.0002056502 -0.00021147303 -0.00019922845 -409.74107 0 209800 -409.74107 -409.74107 7.7748034e-06 3.6158708e-05 3.0257244e-05 -4.3091542e-05 -409.74107 0 209900 -409.74107 -409.74107 1.6420698e-08 2.1875189e-08 9.5377285e-09 1.7849176e-08 -409.74107 0 210000 -409.74107 -409.74107 5.9416462e-09 1.0767551e-08 5.3557944e-09 1.7015929e-09 -409.74107 0 210081 -409.74107 -409.74107 -1.1432972e-09 -4.5865157e-10 2.8071615e-10 -3.2519563e-09 -409.74107 0 Loop time of 46.1344 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 = -409.737180866 -409.741068732 -409.741068732 Force two-norm initial, final = 1.04311 3.85523e-12 Force max component initial, final = 0.943314 2.76539e-12 Final line search alpha, max atom move = 1 2.76539e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.772 | 42.772 | 42.772 | 0.0 | 92.71 Neigh | 0.94261 | 0.94261 | 0.94261 | 0.0 | 2.04 Comm | 0.76041 | 0.76041 | 0.76041 | 0.0 | 1.65 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.05 Other | | 1.636 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 210081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210081 -409.83114 -409.83114 -171.66042 -139.74059 436.09493 -811.33561 -409.83114 0 210100 -409.83284 -409.83284 -32.352424 23.387447 -22.484546 -97.960174 -409.83284 0 210200 -409.83326 -409.83326 -17.358222 -31.023035 -27.103132 6.0515008 -409.83326 0 210300 -409.83328 -409.83328 0.54528328 2.2053866 -0.79707082 0.22753402 -409.83328 0 210400 -409.83328 -409.83328 0.99504481 1.8306721 1.5130899 -0.35862756 -409.83328 0 210500 -409.83328 -409.83328 0.038775934 -0.035746206 -0.11983407 0.27190808 -409.83328 0 210600 -409.83328 -409.83328 0.030915352 -0.10948044 0.084438914 0.11778759 -409.83328 0 210700 -409.83328 -409.83328 0.026652596 0.048707382 0.0091926311 0.022057775 -409.83328 0 210800 -409.83328 -409.83328 0.0071746811 0.0044261566 0.0099763727 0.007121514 -409.83328 0 210861 -409.83328 -409.83328 1.0963737e-06 9.2333163e-06 6.5240831e-06 -1.2468278e-05 -409.83328 0 Loop time of 37.1442 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 = -409.831136207 -409.833279345 -409.833279345 Force two-norm initial, final = 0.824732 5.68113e-08 Force max component initial, final = 0.68967 1.39789e-08 Final line search alpha, max atom move = 1 1.39789e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.724 | 33.724 | 33.724 | 0.0 | 90.79 Neigh | 1.6237 | 1.6237 | 1.6237 | 0.0 | 4.37 Comm | 0.60746 | 0.60746 | 0.60746 | 0.0 | 1.64 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022158 | 0.022158 | 0.022158 | 0.0 | 0.06 Other | | 1.166 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 144 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 : 210861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210861 -409.88678 -409.88678 -100.08591 -323.77051 494.17426 -470.66146 -409.88678 0 210900 -409.88755 -409.88755 -7.2229241 -3.8425405 4.3028571 -22.129089 -409.88755 0 211000 -409.88759 -409.88759 -0.17535404 -4.1293115 -2.1416251 5.7448745 -409.88759 0 211100 -409.8876 -409.8876 -0.28021548 -0.012170153 0.54216622 -1.3706425 -409.8876 0 211200 -409.8876 -409.8876 0.023727716 -0.0055873902 -0.067416602 0.14418714 -409.8876 0 211300 -409.8876 -409.8876 3.4486896e-05 -1.1125952e-05 8.0218032e-05 3.436861e-05 -409.8876 0 211363 -409.8876 -409.8876 4.4927734e-07 7.6872487e-09 1.4752122e-08 1.3253926e-06 -409.8876 0 Loop time of 23.1307 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886779632 -409.88759509 -409.88759509 Force two-norm initial, final = 0.656545 1.48839e-09 Force max component initial, final = 0.420012 1.12659e-09 Final line search alpha, max atom move = 1 1.12659e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.299 | 21.299 | 21.299 | 0.0 | 92.08 Neigh | 0.47479 | 0.47479 | 0.47479 | 0.0 | 2.05 Comm | 0.41018 | 0.41018 | 0.41018 | 0.0 | 1.77 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.09 Other | | 0.9246 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211363 -409.90372 -409.90372 -34.448803 -492.73539 533.49207 -144.10309 -409.90372 0 211400 -409.90393 -409.90393 -20.499171 -12.33628 -27.384397 -21.776836 -409.90393 0 211500 -409.90393 -409.90393 0.78970594 -1.3917407 6.0630141 -2.3021556 -409.90393 0 211600 -409.90393 -409.90393 -0.1105448 -0.050707745 0.0050098936 -0.28593656 -409.90393 0 211700 -409.90393 -409.90393 -0.019080355 -0.0013969248 -0.014754666 -0.041089474 -409.90393 0 211800 -409.90393 -409.90393 5.419963e-05 5.5344139e-05 5.6073264e-05 5.1181487e-05 -409.90393 0 211900 -409.90393 -409.90393 -6.0880823e-08 6.1943173e-08 9.0410228e-08 -3.3499587e-07 -409.90393 0 211959 -409.90393 -409.90393 8.7504328e-09 1.3861618e-08 7.8928998e-09 4.4967802e-09 -409.90393 0 Loop time of 27.2156 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 = -409.903722164 -409.903933879 -409.903933879 Force two-norm initial, final = 0.63103 1.49213e-11 Force max component initial, final = 0.453395 1.17833e-11 Final line search alpha, max atom move = 1 1.17833e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.548 | 25.548 | 25.548 | 0.0 | 93.87 Neigh | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.88 Comm | 0.37282 | 0.37282 | 0.37282 | 0.0 | 1.37 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.08 Other | | 1.034 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211959 -409.88635 -409.88635 33.273072 -615.9688 554.62074 161.16727 -409.88635 0 212000 -409.8866 -409.8866 11.301377 4.1038077 -6.6092013 36.409525 -409.8866 0 212100 -409.88661 -409.88661 1.8227416 1.9195326 0.22851074 3.3201816 -409.88661 0 212200 -409.88661 -409.88661 0.11153707 -0.14584525 -0.024340816 0.50479727 -409.88661 0 212300 -409.88661 -409.88661 0.00085650328 -0.0092771696 -0.015426982 0.027273662 -409.88661 0 212376 -409.88661 -409.88661 0.00085730213 0.0010815286 0.0011492973 0.00034108049 -409.88661 0 Loop time of 19.2427 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 = -409.886351598 -409.886611226 -409.886611226 Force two-norm initial, final = 0.719371 2.17365e-06 Force max component initial, final = 0.523476 9.76445e-07 Final line search alpha, max atom move = 1 9.76445e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.999 | 17.999 | 17.999 | 0.0 | 93.54 Neigh | 0.30458 | 0.30458 | 0.30458 | 0.0 | 1.58 Comm | 0.28626 | 0.28626 | 0.28626 | 0.0 | 1.49 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.00 Other | | 0.6515 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71638 ave 71638 max 71638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71638 Ave neighs/atom = 617.569 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 : 212376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212376 -409.83431 -409.83431 100.38237 -8.0507451 -152.34562 461.54346 -409.83431 0 212400 -409.83491 -409.83491 13.144893 33.104097 11.878942 -5.548361 -409.83491 0 212500 -409.83498 -409.83498 3.500181 -1.4613207 3.2994729 8.6623909 -409.83498 0 212600 -409.83498 -409.83498 -0.43748911 -1.2915279 -0.95209445 0.93115507 -409.83498 0 212700 -409.83498 -409.83498 -0.15263903 0.10564184 -0.3516406 -0.21191833 -409.83498 0 212800 -409.83498 -409.83498 0.0053997159 -0.019810459 0.00052616303 0.035483444 -409.83498 0 212900 -409.83498 -409.83498 9.5537178e-05 0.00058461438 -5.5568528e-05 -0.00024243432 -409.83498 0 213000 -409.83498 -409.83498 1.1442846e-07 4.9907275e-08 1.5601239e-06 -1.2667458e-06 -409.83498 0 213100 -409.83498 -409.83498 1.9822931e-08 1.5324259e-08 5.4680068e-08 -1.0535532e-08 -409.83498 0 213138 -409.83498 -409.83498 1.2987791e-08 1.1029436e-08 3.6051257e-08 -8.1173184e-09 -409.83498 0 Loop time of 34.8202 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 = -409.834311307 -409.834982439 -409.834982439 Force two-norm initial, final = 0.433686 3.36625e-11 Force max component initial, final = 0.392248 3.06434e-11 Final line search alpha, max atom move = 1 3.06434e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.45 | 32.45 | 32.45 | 0.0 | 93.19 Neigh | 0.45402 | 0.45402 | 0.45402 | 0.0 | 1.30 Comm | 0.51929 | 0.51929 | 0.51929 | 0.0 | 1.49 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.06 Other | | 1.374 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 213138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213138 -409.78097 -409.78097 101.44611 -681.79304 502.34447 483.7869 -409.78097 0 213200 -409.78185 -409.78185 10.128337 9.9725564 35.911356 -15.498903 -409.78185 0 213300 -409.78186 -409.78186 0.036467298 -0.29191606 -0.08672333 0.48804128 -409.78186 0 213400 -409.78186 -409.78186 0.047304791 -0.025482493 0.093097631 0.074299237 -409.78186 0 213500 -409.78186 -409.78186 -0.0076171589 0.17084488 -0.19893927 0.0052429145 -409.78186 0 213600 -409.78186 -409.78186 0.0011660873 0.0012384715 0.0011107184 0.0011490721 -409.78186 0 213700 -409.78186 -409.78186 1.5124819e-07 2.4357183e-07 1.1328536e-07 9.6887379e-08 -409.78186 0 213800 -409.78186 -409.78186 -2.8721746e-10 6.7090821e-09 -3.1374449e-09 -4.4332896e-09 -409.78186 0 213819 -409.78186 -409.78186 9.1399372e-09 2.5588823e-08 6.1111744e-09 -4.2801864e-09 -409.78186 0 Loop time of 31.2965 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 = -409.780968693 -409.781860292 -409.781860292 Force two-norm initial, final = 0.840465 2.74259e-11 Force max component initial, final = 0.579473 2.17582e-11 Final line search alpha, max atom move = 1 2.17582e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.07 | 29.07 | 29.07 | 0.0 | 92.88 Neigh | 0.40062 | 0.40062 | 0.40062 | 0.0 | 1.28 Comm | 0.56354 | 0.56354 | 0.56354 | 0.0 | 1.80 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.00 Other | | 1.261 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213819 -409.71248 -409.71248 130.99404 -703.30654 472.84899 623.43966 -409.71248 0 213900 -409.7138 -409.7138 15.677779 11.376408 23.690279 11.966651 -409.7138 0 214000 -409.71381 -409.71381 -3.2972621 -6.3212617 -1.0830218 -2.4875029 -409.71381 0 214100 -409.71382 -409.71382 -1.3705673 -3.1132324 0.53700148 -1.5354709 -409.71382 0 214200 -409.71382 -409.71382 -0.2884245 -0.12043264 -0.17921993 -0.56562093 -409.71382 0 214300 -409.71382 -409.71382 -0.0025304355 -0.0091330608 0.0080027468 -0.0064609924 -409.71382 0 214400 -409.71382 -409.71382 4.5841535e-05 0.00051366437 -0.00023872033 -0.00013741944 -409.71382 0 214500 -409.71382 -409.71382 3.0713216e-06 3.4282886e-06 8.3703469e-06 -2.5846706e-06 -409.71382 0 214600 -409.71382 -409.71382 -5.8640051e-08 -9.8374918e-08 -5.4030125e-07 4.6275602e-07 -409.71382 0 214700 -409.71382 -409.71382 9.7571421e-09 4.656221e-09 -7.6375993e-10 2.5378965e-08 -409.71382 0 214717 -409.71382 -409.71382 -1.1715915e-08 -3.2673469e-11 -1.1807636e-08 -2.3307436e-08 -409.71382 0 Loop time of 41.3124 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712483784 -409.713815119 -409.713815119 Force two-norm initial, final = 0.911592 2.23164e-11 Force max component initial, final = 0.597804 1.98088e-11 Final line search alpha, max atom move = 1 1.98088e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.539 | 38.539 | 38.539 | 0.0 | 93.29 Neigh | 0.7127 | 0.7127 | 0.7127 | 0.0 | 1.73 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 1.14 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.05 Other | | 1.567 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214717 -409.63864 -409.63864 141.37891 -678.25699 424.48712 677.90659 -409.63864 0 214800 -409.64012 -409.64012 -5.6634018 -24.397278 5.725418 1.6816542 -409.64012 0 214900 -409.64014 -409.64014 -0.84630269 -1.443451 1.5790247 -2.6744818 -409.64014 0 215000 -409.64014 -409.64014 -0.037316577 0.018783078 -0.085264149 -0.045468661 -409.64014 0 215100 -409.64014 -409.64014 0.0013970514 0.00113692 0.0015937383 0.0014604959 -409.64014 0 215200 -409.64014 -409.64014 -7.0239801e-08 -8.3463536e-08 -3.8874259e-08 -8.8381608e-08 -409.64014 0 215300 -409.64014 -409.64014 6.5853726e-09 7.2739558e-09 3.3507841e-09 9.1313778e-09 -409.64014 0 215381 -409.64014 -409.64014 3.9668997e-09 3.534459e-09 8.8724555e-10 7.4789945e-09 -409.64014 0 Loop time of 30.6469 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 = -409.638641395 -409.640136534 -409.640136534 Force two-norm initial, final = 0.91178 8.32704e-12 Force max component initial, final = 0.57657 6.35697e-12 Final line search alpha, max atom move = 1 6.35697e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.494 | 28.494 | 28.494 | 0.0 | 92.98 Neigh | 0.5993 | 0.5993 | 0.5993 | 0.0 | 1.96 Comm | 0.44186 | 0.44186 | 0.44186 | 0.0 | 1.44 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.00 Other | | 1.11 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 215381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215381 -409.56764 -409.56764 136.20081 -609.14821 360.93459 656.81606 -409.56764 0 215400 -409.56886 -409.56886 -8.4814365 -13.14285 -13.43598 1.13452 -409.56886 0 215500 -409.569 -409.569 3.0035964 1.5383786 5.3654106 2.1069999 -409.569 0 215600 -409.569 -409.569 0.8044684 -0.034261505 1.7854904 0.66217631 -409.569 0 215700 -409.569 -409.569 0.40741669 -0.22937428 0.23494944 1.2166749 -409.569 0 215800 -409.569 -409.569 0.030076141 0.023778948 -0.053669899 0.12011937 -409.569 0 215900 -409.569 -409.569 0.00032191372 -0.0019195254 0.0023181612 0.00056710542 -409.569 0 216000 -409.569 -409.569 2.6613006e-05 1.9429729e-05 3.8260494e-05 2.2148794e-05 -409.569 0 216100 -409.569 -409.569 -2.0541559e-07 6.097685e-07 -4.1761816e-07 -8.083971e-07 -409.569 0 216177 -409.569 -409.569 1.6679949e-08 1.7028892e-08 9.8931e-09 2.3117856e-08 -409.569 0 Loop time of 36.566 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 = -409.567641493 -409.56899836 -409.56899836 Force two-norm initial, final = 0.841579 2.71118e-11 Force max component initial, final = 0.558406 1.9652e-11 Final line search alpha, max atom move = 1 1.9652e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.123 | 34.123 | 34.123 | 0.0 | 93.32 Neigh | 0.68147 | 0.68147 | 0.68147 | 0.0 | 1.86 Comm | 0.60621 | 0.60621 | 0.60621 | 0.0 | 1.66 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.00 Other | | 1.153 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216177 -409.50601 -409.50601 122.01439 -502.3567 291.25949 577.14038 -409.50601 0 216200 -409.50694 -409.50694 6.0794621 77.68708 17.302504 -76.751198 -409.50694 0 216300 -409.50702 -409.50702 2.2313786 9.4649977 0.21733459 -2.9881964 -409.50702 0 216400 -409.50702 -409.50702 -0.22156477 0.2803011 0.97006195 -1.9150574 -409.50702 0 216500 -409.50702 -409.50702 0.039178186 0.27185733 0.097744528 -0.2520673 -409.50702 0 216600 -409.50702 -409.50702 -0.0044346856 0.00076090561 -0.015531595 0.0014666328 -409.50702 0 216700 -409.50702 -409.50702 -0.00011059045 0.00048664497 -0.00039845186 -0.00041996446 -409.50702 0 216800 -409.50702 -409.50702 -4.0376734e-05 1.7337158e-05 1.0641475e-05 -0.00014910883 -409.50702 0 216900 -409.50702 -409.50702 4.7339811e-08 7.2080466e-07 6.1454538e-07 -1.1933306e-06 -409.50702 0 216981 -409.50702 -409.50702 1.8477897e-09 7.9657668e-09 6.062025e-10 -3.0286003e-09 -409.50702 0 Loop time of 37.148 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.506005998 -409.507023411 -409.507023411 Force two-norm initial, final = 0.714453 1.32482e-11 Force max component initial, final = 0.490721 6.77522e-12 Final line search alpha, max atom move = 1 6.77522e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.514 | 34.514 | 34.514 | 0.0 | 92.91 Neigh | 0.70353 | 0.70353 | 0.70353 | 0.0 | 1.89 Comm | 0.4932 | 0.4932 | 0.4932 | 0.0 | 1.33 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022244 | 0.022244 | 0.022244 | 0.0 | 0.06 Other | | 1.415 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216981 -409.45859 -409.45859 93.419238 -375.55346 212.49192 443.31925 -409.45859 0 217000 -409.45913 -409.45913 -3.607752 -9.504454 11.629542 -12.948344 -409.45913 0 217100 -409.45919 -409.45919 -3.9293309 -8.4144285 -0.83178332 -2.5417809 -409.45919 0 217200 -409.45919 -409.45919 -2.2916517 -0.9308238 -3.4894141 -2.4547172 -409.45919 0 217300 -409.45919 -409.45919 -0.7687153 -0.96266331 -0.08449502 -1.2589876 -409.45919 0 217400 -409.45919 -409.45919 0.4572114 0.20156229 0.27540569 0.89466623 -409.45919 0 217500 -409.45919 -409.45919 0.00059056685 0.012332635 0.0047984985 -0.015359433 -409.45919 0 217600 -409.45919 -409.45919 -0.0023123564 -0.0013230169 -0.0021462799 -0.0034677722 -409.45919 0 217700 -409.45919 -409.45919 1.0686036e-05 -9.6320664e-05 -8.4649009e-05 0.00021302778 -409.45919 0 217800 -409.45919 -409.45919 8.6025501e-09 -5.073858e-09 -1.0569915e-08 4.1451424e-08 -409.45919 0 217900 -409.45919 -409.45919 5.8442175e-09 -1.3407382e-08 4.1800194e-08 -1.0860159e-08 -409.45919 0 217995 -409.45919 -409.45919 -1.351233e-09 -3.3214235e-09 -3.3293581e-09 2.5970826e-09 -409.45919 0 Loop time of 46.1025 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.458590802 -409.459191013 -409.459191013 Force two-norm initial, final = 0.540492 5.26664e-12 Force max component initial, final = 0.376975 2.83104e-12 Final line search alpha, max atom move = 1 2.83104e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.281 | 43.281 | 43.281 | 0.0 | 93.88 Neigh | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.87 Comm | 0.72361 | 0.72361 | 0.72361 | 0.0 | 1.57 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.0023768 | 0.0023768 | 0.0023768 | 0.0 | 0.01 Other | | 1.694 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217995 -409.42869 -409.42869 59.079941 -231.16136 129.49925 278.90194 -409.42869 0 218000 -409.42885 -409.42885 -18.187458 -5.9595686 -26.558658 -22.044148 -409.42885 0 218100 -409.42893 -409.42893 -1.35644 2.8117792 -1.7742462 -5.1068531 -409.42893 0 218200 -409.42893 -409.42893 0.5061878 1.1228525 1.7156373 -1.3199264 -409.42893 0 218300 -409.42893 -409.42893 -0.61298389 -0.53988815 -0.512573 -0.78649051 -409.42893 0 218400 -409.42894 -409.42894 0.089939848 0.19011955 0.21828124 -0.13858124 -409.42894 0 218500 -409.42894 -409.42894 -0.0040136723 -0.0038357065 0.020802527 -0.029007837 -409.42894 0 218600 -409.42894 -409.42894 -0.0027127344 -0.0019638594 -0.0012837827 -0.0048905611 -409.42894 0 218654 -409.42894 -409.42894 -0.0007781582 0.00011477388 -0.0018038745 -0.00064537404 -409.42894 0 Loop time of 30.1168 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.428692241 -409.428935063 -409.428935063 Force two-norm initial, final = 0.336551 1.63668e-06 Force max component initial, final = 0.237181 1.53402e-06 Final line search alpha, max atom move = 1 1.53402e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.299 | 28.299 | 28.299 | 0.0 | 93.96 Neigh | 0.30452 | 0.30452 | 0.30452 | 0.0 | 1.01 Comm | 0.40961 | 0.40961 | 0.40961 | 0.0 | 1.36 Output | 0.0167 | 0.0167 | 0.0167 | 0.0 | 0.06 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.01 Other | | 1.086 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 218654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218654 -409.4182 -409.4182 22.078397 -80.263872 44.168145 102.33092 -409.4182 0 218700 -409.41824 -409.41824 -1.0418098 12.402646 -14.787565 -0.74051055 -409.41824 0 218800 -409.41824 -409.41824 -0.62326419 -0.45495005 -0.30437334 -1.1104692 -409.41824 0 218900 -409.41824 -409.41824 -0.0012669259 0.0045931505 -0.0084566338 6.2705501e-05 -409.41824 0 219000 -409.41824 -409.41824 -4.6237057e-05 0.00011315056 -0.00016251597 -8.934576e-05 -409.41824 0 219085 -409.41824 -409.41824 -5.721589e-10 4.1316592e-08 -4.3381741e-08 3.4867202e-10 -409.41824 0 Loop time of 19.5993 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 = -409.418200775 -409.418238115 -409.418238115 Force two-norm initial, final = 0.120834 6.93284e-11 Force max component initial, final = 0.0870275 3.6894e-11 Final line search alpha, max atom move = 1 3.6894e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 94.00 Neigh | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.64 Comm | 0.32745 | 0.32745 | 0.32745 | 0.0 | 1.67 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01 Other | | 0.7213 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219085 -409.42772 -409.42772 -19.236339 72.079006 -39.028597 -90.759425 -409.42772 0 219100 -409.42775 -409.42775 -1.6962835 -12.797931 2.4586624 5.250418 -409.42775 0 219200 -409.42775 -409.42775 -0.71219729 2.65303 -2.0600069 -2.729615 -409.42775 0 219300 -409.42775 -409.42775 0.77112305 2.050598 0.27077005 -0.0079989187 -409.42775 0 219400 -409.42775 -409.42775 0.13997129 -0.3174769 0.20117556 0.5362152 -409.42775 0 219500 -409.42775 -409.42775 -0.00051977191 -0.019483888 0.0074107733 0.010513799 -409.42775 0 219600 -409.42775 -409.42775 0.00018561237 0.00017480026 0.00016802694 0.00021400993 -409.42775 0 219700 -409.42775 -409.42775 2.9306991e-08 -1.3125832e-05 -2.92391e-05 4.2452853e-05 -409.42775 0 219758 -409.42775 -409.42775 -8.7488383e-08 -9.9362225e-08 -6.2727295e-08 -1.0037563e-07 -409.42775 0 Loop time of 30.4162 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.427722189 -409.427753728 -409.427753728 Force two-norm initial, final = 0.107823 2.05717e-10 Force max component initial, final = 0.0771879 8.53673e-11 Final line search alpha, max atom move = 1 8.53673e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.821 | 28.821 | 28.821 | 0.0 | 94.76 Neigh | 0.13774 | 0.13774 | 0.13774 | 0.0 | 0.45 Comm | 0.32662 | 0.32662 | 0.32662 | 0.0 | 1.07 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.06 Other | | 1.112 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219758 -409.45668 -409.45668 -52.836788 225.47088 -121.93109 -262.05015 -409.45668 0 219800 -409.45689 -409.45689 -28.100015 -37.771958 -39.34608 -7.1820058 -409.45689 0 219900 -409.4569 -409.4569 -0.3839612 -0.18307136 -0.73642504 -0.2323872 -409.4569 0 220000 -409.4569 -409.4569 0.020643064 0.025275439 0.02439272 0.012261034 -409.4569 0 220054 -409.4569 -409.4569 -0.026455102 -0.023122506 -0.022354355 -0.033888446 -409.4569 0 Loop time of 13.7595 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.456680078 -409.456902732 -409.456902732 Force two-norm initial, final = 0.320702 4.04919e-05 Force max component initial, final = 0.222862 2.88217e-05 Final line search alpha, max atom move = 1 2.88217e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 92.60 Neigh | 0.31497 | 0.31497 | 0.31497 | 0.0 | 2.29 Comm | 0.15592 | 0.15592 | 0.15592 | 0.0 | 1.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.00 Other | | 0.5467 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220054 -409.50317 -409.50317 -88.498684 362.01203 -202.50919 -424.9989 -409.50317 0 220100 -409.50372 -409.50372 -3.0391757 -1.0127228 -17.013229 8.9084248 -409.50372 0 220200 -409.50374 -409.50374 -0.60590082 3.3851236 -1.4795245 -3.7233016 -409.50374 0 220300 -409.50374 -409.50374 0.51654007 0.18437396 1.1437173 0.22152897 -409.50374 0 220400 -409.50374 -409.50374 -0.024017411 -0.044451741 -0.01641127 -0.011189223 -409.50374 0 220500 -409.50374 -409.50374 2.9122043e-05 3.7310853e-05 -1.5046789e-05 6.5102064e-05 -409.50374 0 220600 -409.50374 -409.50374 -1.2560635e-07 -9.1699239e-08 -1.1073098e-07 -1.7438883e-07 -409.50374 0 220622 -409.50374 -409.50374 2.620825e-08 1.9325153e-08 1.3966374e-08 4.5333224e-08 -409.50374 0 Loop time of 26.085 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 = -409.503170435 -409.503737605 -409.503737605 Force two-norm initial, final = 0.518867 5.96656e-11 Force max component initial, final = 0.361426 3.85547e-11 Final line search alpha, max atom move = 1 3.85547e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.275 | 24.275 | 24.275 | 0.0 | 93.06 Neigh | 0.48677 | 0.48677 | 0.48677 | 0.0 | 1.87 Comm | 0.28345 | 0.28345 | 0.28345 | 0.0 | 1.09 Output | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.06 Modify | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.08 Other | | 1.001 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 220622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220622 -409.56395 -409.56395 -115.10106 484.95027 -279.46866 -550.78478 -409.56395 0 220700 -409.5649 -409.5649 -5.5197022 10.05548 -10.221244 -16.393342 -409.5649 0 220800 -409.56491 -409.56491 -1.8262153 -2.5585004 -7.9004162 4.9802708 -409.56491 0 220900 -409.56491 -409.56491 -0.018501764 -0.26927785 0.41018386 -0.1964113 -409.56491 0 221000 -409.56491 -409.56491 -0.030173843 -0.052746349 -0.0046420888 -0.033133091 -409.56491 0 221100 -409.56491 -409.56491 1.2185721e-07 -7.3190129e-06 -2.2177872e-06 9.9023717e-06 -409.56491 0 221200 -409.56491 -409.56491 2.9609058e-07 -6.0726075e-09 5.7758957e-07 3.1675477e-07 -409.56491 0 221297 -409.56491 -409.56491 3.7985925e-08 3.784125e-08 2.1783294e-08 5.433323e-08 -409.56491 0 Loop time of 31.0147 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563945704 -409.564914694 -409.564914694 Force two-norm initial, final = 0.685345 6.18756e-11 Force max component initial, final = 0.468362 4.62065e-11 Final line search alpha, max atom move = 1 4.62065e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.93 | 28.93 | 28.93 | 0.0 | 93.28 Neigh | 0.60052 | 0.60052 | 0.60052 | 0.0 | 1.94 Comm | 0.3652 | 0.3652 | 0.3652 | 0.0 | 1.18 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.07 Other | | 1.097 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 221297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221297 -409.63427 -409.63427 -133.14907 583.31983 -348.24782 -634.51923 -409.63427 0 221300 -409.63454 -409.63454 63.922612 -85.788303 474.08745 -196.53132 -409.63454 0 221400 -409.63557 -409.63557 -0.4236051 -18.588539 17.904202 -0.58647876 -409.63557 0 221500 -409.63558 -409.63558 -2.2548263 -2.3110175 -0.015120634 -4.4383409 -409.63558 0 221600 -409.63558 -409.63558 -0.12121752 -0.052877687 -0.3050072 -0.0057676789 -409.63558 0 221700 -409.63558 -409.63558 8.9710138e-05 0.004812939 0.0010007344 -0.0055445429 -409.63558 0 221800 -409.63558 -409.63558 -1.0213162e-05 8.262914e-05 -0.0001251879 1.1919275e-05 -409.63558 0 221890 -409.63558 -409.63558 5.2337399e-07 2.9524224e-08 1.1216968e-06 4.1890096e-07 -409.63558 0 Loop time of 27.681 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 = -409.634268529 -409.635575331 -409.635575331 Force two-norm initial, final = 0.810049 1.02875e-09 Force max component initial, final = 0.539514 9.53813e-10 Final line search alpha, max atom move = 1 9.53813e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.318 | 25.318 | 25.318 | 0.0 | 91.46 Neigh | 0.69686 | 0.69686 | 0.69686 | 0.0 | 2.52 Comm | 0.36581 | 0.36581 | 0.36581 | 0.0 | 1.32 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.08 Other | | 1.279 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 221890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221890 -409.70772 -409.70772 -135.94627 656.83104 -408.75857 -655.91127 -409.70772 0 221900 -409.70884 -409.70884 78.540251 391.86774 -79.226614 -77.020373 -409.70884 0 222000 -409.70916 -409.70916 9.1662632 12.594828 7.1707828 7.7331789 -409.70916 0 222100 -409.70917 -409.70917 -1.998503 -1.2732088 -2.418829 -2.3034711 -409.70917 0 222200 -409.70917 -409.70917 0.12129067 0.28031122 -0.1386887 0.2222495 -409.70917 0 222300 -409.70917 -409.70917 0.0041250796 0.0024853892 0.0027519538 0.0071378958 -409.70917 0 222400 -409.70917 -409.70917 3.2886857e-07 1.7402523e-06 -7.504026e-07 -3.2439734e-09 -409.70917 0 222500 -409.70917 -409.70917 8.9846627e-10 3.5063211e-08 -2.4493327e-08 -7.8744852e-09 -409.70917 0 222516 -409.70917 -409.70917 -1.3569246e-09 5.2808794e-09 2.3377637e-08 -3.2729291e-08 -409.70917 0 Loop time of 29.2305 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 = -409.707723139 -409.709170021 -409.709170021 Force two-norm initial, final = 0.881753 4.16846e-11 Force max component initial, final = 0.558424 2.7829e-11 Final line search alpha, max atom move = 1 2.7829e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.987 | 26.987 | 26.987 | 0.0 | 92.33 Neigh | 0.81838 | 0.81838 | 0.81838 | 0.0 | 2.80 Comm | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.96 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.00 Other | | 1.142 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 222516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222516 -409.77631 -409.77631 -126.24264 682.27348 -453.86407 -607.13733 -409.77631 0 222600 -409.77758 -409.77758 -10.205194 7.9793394 -11.489343 -27.105579 -409.77758 0 222700 -409.77761 -409.77761 1.9385409 8.8180953 2.1099452 -5.1124179 -409.77761 0 222800 -409.77761 -409.77761 -1.0116677 0.87561088 -2.9619254 -0.94868865 -409.77761 0 222900 -409.77761 -409.77761 0.1574019 0.1669871 0.13425271 0.17096589 -409.77761 0 222909 -409.77761 -409.77761 -0.051067953 -0.072932244 -0.092105846 0.011834229 -409.77761 0 Loop time of 18.9801 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776305622 -409.777607412 -409.777607412 Force two-norm initial, final = 0.883755 0.000120526 Force max component initial, final = 0.579991 7.83096e-05 Final line search alpha, max atom move = 1 7.83096e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.05 | 17.05 | 17.05 | 0.0 | 89.83 Neigh | 1.0528 | 1.0528 | 1.0528 | 0.0 | 5.55 Comm | 0.30884 | 0.30884 | 0.30884 | 0.0 | 1.63 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.00 Other | | 0.5676 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 222909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222909 -409.83074 -409.83074 -100.20065 666.91965 -488.85726 -478.66435 -409.83074 0 223000 -409.83163 -409.83163 0.17299285 4.1359654 -16.565855 12.948868 -409.83163 0 223100 -409.83163 -409.83163 0.0096978841 0.290314 -0.99765813 0.73643778 -409.83163 0 223200 -409.83163 -409.83163 0.57199155 0.75715023 -0.49886026 1.4576847 -409.83163 0 223300 -409.83163 -409.83163 0.0051894284 0.013493676 0.0022490565 -0.00017444743 -409.83163 0 223400 -409.83163 -409.83163 3.8641818e-05 0.00020639029 5.0817339e-05 -0.00014128217 -409.83163 0 223500 -409.83163 -409.83163 5.1837854e-06 3.1289665e-06 5.1925519e-06 7.2298378e-06 -409.83163 0 223582 -409.83163 -409.83163 -8.5558207e-09 -1.0345815e-07 6.5137883e-08 1.2652803e-08 -409.83163 0 Loop time of 31.1709 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830738769 -409.831632183 -409.831632183 Force two-norm initial, final = 0.823514 1.06706e-10 Force max component initial, final = 0.566882 8.79003e-11 Final line search alpha, max atom move = 1 8.79003e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.959 | 28.959 | 28.959 | 0.0 | 92.91 Neigh | 0.62181 | 0.62181 | 0.62181 | 0.0 | 1.99 Comm | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.26 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.00 Other | | 1.196 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 223582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223582 -409.8614 -409.8614 -58.057798 599.51134 -500.44679 -273.23794 -409.8614 0 223600 -409.86176 -409.86176 -14.66689 -71.173208 -9.2704247 36.442963 -409.86176 0 223700 -409.8618 -409.8618 0.6665967 -0.49795681 -2.7187709 5.2165178 -409.8618 0 223800 -409.8618 -409.8618 0.005155897 -0.0091780368 -0.031215298 0.055861026 -409.8618 0 223900 -409.8618 -409.8618 0.02263239 0.041641253 -0.019887273 0.04614319 -409.8618 0 224000 -409.8618 -409.8618 -4.1014043e-07 6.9541696e-06 6.9059727e-06 -1.5090564e-05 -409.8618 0 224100 -409.8618 -409.8618 -1.0839607e-07 -2.1143964e-07 9.1650838e-08 -2.053994e-07 -409.8618 0 224200 -409.8618 -409.8618 6.5754241e-09 -4.6076686e-09 1.5554707e-08 8.7792339e-09 -409.8618 0 224205 -409.8618 -409.8618 -1.2757627e-08 -8.2960892e-09 -4.3932257e-09 -2.5583566e-08 -409.8618 0 Loop time of 28.4455 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 = -409.861400885 -409.861796372 -409.861796372 Force two-norm initial, final = 0.707651 2.49115e-11 Force max component initial, final = 0.509545 2.17456e-11 Final line search alpha, max atom move = 1 2.17456e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.865 | 26.865 | 26.865 | 0.0 | 94.44 Neigh | 0.34906 | 0.34906 | 0.34906 | 0.0 | 1.23 Comm | 0.28271 | 0.28271 | 0.28271 | 0.0 | 0.99 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.00 Other | | 0.9471 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 224205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224205 -409.85977 -409.85977 4.4409564 488.9757 -489.06772 13.414893 -409.85977 0 224300 -409.85991 -409.85991 0.65348357 1.6981898 -3.4614204 3.7236813 -409.85991 0 224400 -409.85991 -409.85991 -1.422695 1.6996634 -2.0647704 -3.9029778 -409.85991 0 224500 -409.85991 -409.85991 1.0053619 0.5847301 2.4857177 -0.054362019 -409.85991 0 224600 -409.85991 -409.85991 0.041399441 1.0897351 -0.31025016 -0.65528658 -409.85991 0 224700 -409.85991 -409.85991 0.0033943935 0.034342732 -0.042069228 0.017909677 -409.85991 0 224800 -409.85991 -409.85991 0.00010359862 0.00075819001 -8.9909239e-05 -0.00035748493 -409.85991 0 224900 -409.85991 -409.85991 -9.7048654e-06 -4.4400494e-06 -8.7775044e-07 -2.3796796e-05 -409.85991 0 224999 -409.85991 -409.85991 7.3121695e-11 -1.0845921e-09 -5.1255076e-09 6.4294648e-09 -409.85991 0 Loop time of 36.0205 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.859770751 -409.859908252 -409.859908252 Force two-norm initial, final = 0.58845 1.24595e-11 Force max component initial, final = 0.415657 5.46439e-12 Final line search alpha, max atom move = 1 5.46439e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.924 | 33.924 | 33.924 | 0.0 | 94.18 Neigh | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.32 Comm | 0.64449 | 0.64449 | 0.64449 | 0.0 | 1.79 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.018085 | 0.018085 | 0.018085 | 0.0 | 0.05 Other | | 1.319 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 224999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224999 -409.82022 -409.82022 75.280803 334.94656 -457.86405 348.7599 -409.82022 0 225000 -409.82032 -409.82032 -76.720254 -1.5816674 -95.553733 -133.02536 -409.82032 0 225100 -409.8207 -409.8207 0.63835267 2.1138004 -0.93587562 0.73713322 -409.8207 0 225200 -409.8207 -409.8207 1.6395839 1.3671988 0.26697087 3.2845819 -409.8207 0 225300 -409.8207 -409.8207 0.38461113 2.1805082 -0.27297507 -0.75369978 -409.8207 0 225400 -409.8207 -409.8207 0.0038735745 0.28765016 -0.25995351 -0.016075933 -409.8207 0 225500 -409.8207 -409.8207 0.00025133023 -0.00016798296 -0.0014065536 0.0023285272 -409.8207 0 225600 -409.8207 -409.8207 0.0015486749 0.00043616435 0.0029240779 0.0012857823 -409.8207 0 225700 -409.8207 -409.8207 -2.1450485e-06 6.7806219e-05 -5.4788212e-05 -1.9453152e-05 -409.8207 0 225783 -409.8207 -409.8207 -3.7586353e-09 -1.7883287e-08 -3.3992357e-08 4.0599738e-08 -409.8207 0 Loop time of 35.8364 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820223658 -409.820700113 -409.820700113 Force two-norm initial, final = 0.575406 4.99563e-11 Force max component initial, final = 0.389138 3.45035e-11 Final line search alpha, max atom move = 1 3.45035e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.68 | 33.68 | 33.68 | 0.0 | 93.98 Neigh | 0.42305 | 0.42305 | 0.42305 | 0.0 | 1.18 Comm | 0.39879 | 0.39879 | 0.39879 | 0.0 | 1.11 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.01 Other | | 1.332 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 225783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225783 -409.7416 -409.7416 148.95624 152.84477 -412.12776 706.1517 -409.7416 0 225800 -409.74292 -409.74292 -3.053401 92.532715 -55.713329 -45.979589 -409.74292 0 225900 -409.74316 -409.74316 -25.045623 -29.469528 -24.928432 -20.738908 -409.74316 0 226000 -409.74317 -409.74317 -0.88345593 0.4091613 1.8115631 -4.8710922 -409.74317 0 226100 -409.74317 -409.74317 0.23718801 0.49786081 -1.8453154 2.0590187 -409.74317 0 226200 -409.74317 -409.74317 -0.075887287 -0.079686227 -0.0050264672 -0.14294917 -409.74317 0 226300 -409.74317 -409.74317 -0.0011132621 -0.0078209564 -0.0013352036 0.0058163737 -409.74317 0 226400 -409.74317 -409.74317 0.0016782469 -0.00076869906 0.00085379962 0.0049496401 -409.74317 0 226500 -409.74317 -409.74317 -0.00035862451 -0.00071500564 -0.00042246762 6.1599738e-05 -409.74317 0 226600 -409.74317 -409.74317 -0.0004795112 -0.0003740022 -0.00031890473 -0.00074562666 -409.74317 0 226623 -409.74317 -409.74317 -1.6856714e-05 -3.9625318e-05 -4.0457406e-05 2.9512581e-05 -409.74317 0 Loop time of 39.0398 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 = -409.741596381 -409.743172481 -409.743172481 Force two-norm initial, final = 0.735455 6.39057e-08 Force max component initial, final = 0.600192 3.43969e-08 Final line search alpha, max atom move = 1 3.43969e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.079 | 36.079 | 36.079 | 0.0 | 92.42 Neigh | 0.93279 | 0.93279 | 0.93279 | 0.0 | 2.39 Comm | 0.6105 | 0.6105 | 0.6105 | 0.0 | 1.56 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0019534 | 0.0019534 | 0.0019534 | 0.0 | 0.01 Other | | 1.415 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 226623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226623 -409.62757 -409.62757 218.17664 -39.077793 -351.81822 1045.4259 -409.62757 0 226700 -409.63078 -409.63078 10.632095 5.9832386 13.17447 12.738575 -409.63078 0 226800 -409.63082 -409.63082 -2.7283409 -1.0522652 -2.3818901 -4.7508675 -409.63082 0 226900 -409.63082 -409.63082 -0.19764897 -2.1467735 -2.0114001 3.5652267 -409.63082 0 227000 -409.63082 -409.63082 -1.6183897 -0.46837329 -0.92376703 -3.4630289 -409.63082 0 227100 -409.63082 -409.63082 -0.065599474 -0.030122207 -0.074977006 -0.091699208 -409.63082 0 227164 -409.63082 -409.63082 0.01090914 0.007403047 0.018998888 0.0063254842 -409.63082 0 Loop time of 25.5159 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 = -409.627566438 -409.630823244 -409.630823244 Force two-norm initial, final = 0.983867 1.84271e-05 Force max component initial, final = 0.888658 1.61546e-05 Final line search alpha, max atom move = 1 1.61546e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.246 | 23.246 | 23.246 | 0.0 | 91.10 Neigh | 0.96424 | 0.96424 | 0.96424 | 0.0 | 3.78 Comm | 0.41276 | 0.41276 | 0.41276 | 0.0 | 1.62 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.00 Other | | 0.8917 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227164 -409.48576 -409.48576 272.7562 -215.19219 -291.3733 1324.8341 -409.48576 0 227200 -409.49057 -409.49057 3.9516077 -6.9773292 5.0745532 13.757599 -409.49057 0 227300 -409.49081 -409.49081 -7.3012619 -13.254634 -7.8399343 -0.80921747 -409.49081 0 227400 -409.49081 -409.49081 -2.6116329 -4.7261091 0.1606131 -3.2694029 -409.49081 0 227500 -409.49081 -409.49081 -0.81910512 -1.6543099 -0.59373737 -0.20926808 -409.49081 0 227600 -409.49081 -409.49081 0.060871445 0.020150758 0.1323385 0.030125075 -409.49081 0 227622 -409.49081 -409.49081 -0.00064241604 -0.0030448161 -0.0026162778 0.0037338458 -409.49081 0 Loop time of 21.6645 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 = -409.485755552 -409.490813595 -409.490813595 Force two-norm initial, final = 1.2258 6.17135e-06 Force max component initial, final = 1.12636 3.17378e-06 Final line search alpha, max atom move = 1 3.17378e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.591 | 19.591 | 19.591 | 0.0 | 90.43 Neigh | 0.95543 | 0.95543 | 0.95543 | 0.0 | 4.41 Comm | 0.28547 | 0.28547 | 0.28547 | 0.0 | 1.32 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.10 Other | | 0.8107 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227622 -409.32594 -409.32594 311.14978 -364.03791 -227.68165 1525.1689 -409.32594 0 227700 -409.33238 -409.33238 47.961598 24.527285 75.152731 44.204778 -409.33238 0 227800 -409.33243 -409.33243 -0.78228559 -1.0589678 1.4599617 -2.7478507 -409.33243 0 227900 -409.33243 -409.33243 0.38186758 0.32425193 0.65981502 0.16153579 -409.33243 0 228000 -409.33243 -409.33243 -0.060577521 -0.084018935 -0.10599975 0.0082861259 -409.33243 0 228100 -409.33243 -409.33243 -0.0057562334 -0.021545615 0.017799272 -0.013522357 -409.33243 0 228150 -409.33243 -409.33243 -0.00030321899 -0.00159284 -0.0016670936 0.0023502767 -409.33243 0 Loop time of 24.6937 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 = -409.325937619 -409.332429465 -409.332429465 Force two-norm initial, final = 1.41311 5.30958e-06 Force max component initial, final = 1.29696 1.99815e-06 Final line search alpha, max atom move = 1 1.99815e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.506 | 22.506 | 22.506 | 0.0 | 91.14 Neigh | 0.86021 | 0.86021 | 0.86021 | 0.0 | 3.48 Comm | 0.39311 | 0.39311 | 0.39311 | 0.0 | 1.59 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.01 Other | | 0.9325 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228150 -409.15819 -409.15819 330.41767 -473.12406 -171.76831 1636.1454 -409.15819 0 228200 -409.16517 -409.16517 30.475617 8.5154 53.05655 29.854902 -409.16517 0 228300 -409.16542 -409.16542 -0.40435732 -0.6566801 -0.08194036 -0.4744515 -409.16542 0 228400 -409.16543 -409.16543 -2.3142716 -1.5891657 -2.1017862 -3.251863 -409.16543 0 228500 -409.16543 -409.16543 -1.7636113 -4.3777634 -2.1484206 1.2353501 -409.16543 0 228600 -409.16543 -409.16543 0.075027059 0.19996509 0.23628462 -0.21116854 -409.16543 0 228700 -409.16543 -409.16543 0.0075479392 0.023897334 -0.019361748 0.018108232 -409.16543 0 228800 -409.16543 -409.16543 0.00082217629 -0.0021869314 0.001562127 0.0030913333 -409.16543 0 228900 -409.16543 -409.16543 3.0800918e-05 -1.4915957e-05 -2.4397229e-05 0.00013171594 -409.16543 0 228927 -409.16543 -409.16543 9.1425899e-08 2.8466776e-08 7.6297324e-09 2.3818119e-07 -409.16543 0 Loop time of 35.9947 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.158194798 -409.165431088 -409.165431088 Force two-norm initial, final = 1.52478 2.09926e-10 Force max component initial, final = 1.39168 2.02549e-10 Final line search alpha, max atom move = 1 2.02549e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.173 | 33.173 | 33.173 | 0.0 | 92.16 Neigh | 0.95327 | 0.95327 | 0.95327 | 0.0 | 2.65 Comm | 0.55503 | 0.55503 | 0.55503 | 0.0 | 1.54 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.00 Other | | 1.311 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 81 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228927 -408.99162 -408.99162 332.30827 -534.34435 -127.37591 1658.6451 -408.99162 0 229000 -408.99873 -408.99873 10.945646 20.532118 -1.3318664 13.636686 -408.99873 0 229100 -408.99884 -408.99884 1.3641481 0.42197009 5.9754197 -2.3049456 -408.99884 0 229200 -408.99884 -408.99884 1.3906329 1.1627089 4.3669029 -1.3577131 -408.99884 0 229300 -408.99884 -408.99884 -0.03465793 -0.086505779 0.17410562 -0.19157364 -408.99884 0 229400 -408.99884 -408.99884 -0.0034315054 -0.013022438 0.0088155782 -0.0060876567 -408.99884 0 229500 -408.99884 -408.99884 8.4480325e-05 0.00044078857 -0.00041163818 0.00022429059 -408.99884 0 229600 -408.99884 -408.99884 -8.039985e-06 -1.6598769e-05 2.207838e-06 -9.7290242e-06 -408.99884 0 229700 -408.99884 -408.99884 1.9555566e-07 1.687246e-07 2.3221414e-07 1.8572825e-07 -408.99884 0 229785 -408.99884 -408.99884 -6.9375869e-10 7.0164392e-10 -4.8787595e-09 2.0958396e-09 -408.99884 0 Loop time of 40.0333 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 = -408.991622569 -408.998839545 -408.998839545 Force two-norm initial, final = 1.55438 9.85877e-12 Force max component initial, final = 1.41121 4.15193e-12 Final line search alpha, max atom move = 1 4.15193e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.861 | 36.861 | 36.861 | 0.0 | 92.07 Neigh | 1.302 | 1.302 | 1.302 | 0.0 | 3.25 Comm | 0.33767 | 0.33767 | 0.33767 | 0.0 | 0.84 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.00 Other | | 1.531 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 229785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229785 -408.83375 -408.83375 317.48525 -555.18382 -90.714353 1598.3539 -408.83375 0 229800 -408.8392 -408.8392 62.978203 43.045745 119.87378 26.015079 -408.8392 0 229900 -408.84029 -408.84029 15.066117 12.580561 26.308155 6.3096362 -408.84029 0 230000 -408.84029 -408.84029 -0.56484984 -0.95406832 -1.9099018 1.1694205 -408.84029 0 230100 -408.84029 -408.84029 0.35013729 0.97206683 1.2534062 -1.1750612 -408.84029 0 230200 -408.84029 -408.84029 -0.0026744658 0.0022381037 0.0041018196 -0.014363321 -408.84029 0 230300 -408.84029 -408.84029 -8.2641915e-05 0.00019455315 -0.00027475397 -0.00016772492 -408.84029 0 230400 -408.84029 -408.84029 -1.6052385e-07 -9.6936281e-06 7.5084952e-06 1.7035614e-06 -408.84029 0 230486 -408.84029 -408.84029 2.399983e-08 5.0962347e-10 4.3569654e-09 6.7132901e-08 -408.84029 0 Loop time of 32.4181 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.833747922 -408.840293664 -408.840293664 Force two-norm initial, final = 1.50587 7.42621e-11 Force max component initial, final = 1.36031 5.71247e-11 Final line search alpha, max atom move = 1 5.71247e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.244 | 30.244 | 30.244 | 0.0 | 93.29 Neigh | 0.70667 | 0.70667 | 0.70667 | 0.0 | 2.18 Comm | 0.51179 | 0.51179 | 0.51179 | 0.0 | 1.58 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.07 Other | | 0.9333 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230486 -408.6904 -408.6904 290.72775 -535.34545 -61.712187 1469.2409 -408.6904 0 230500 -408.69493 -408.69493 -48.525805 -69.851726 -67.237201 -8.4884878 -408.69493 0 230600 -408.69583 -408.69583 1.4209658 -0.0024679502 1.67087 2.5944954 -408.69583 0 230700 -408.69583 -408.69583 1.1359644 1.8964253 0.36807209 1.1433957 -408.69583 0 230800 -408.69584 -408.69584 0.1823269 0.20143671 0.19833025 0.14721375 -408.69584 0 230900 -408.69584 -408.69584 -0.92593441 -1.5385989 -1.8984241 0.65921979 -408.69584 0 231000 -408.69584 -408.69584 -0.074825465 -0.082301677 -0.027628509 -0.11454621 -408.69584 0 231100 -408.69584 -408.69584 0.0053675627 0.0086721287 0.0043433096 0.0030872497 -408.69584 0 231200 -408.69584 -408.69584 3.9899435e-06 -0.0001659688 -0.00017483019 0.00035276882 -408.69584 0 231300 -408.69584 -408.69584 -4.8419425e-09 -1.5261944e-07 8.7651732e-08 5.0441884e-08 -408.69584 0 231400 -408.69584 -408.69584 2.7798977e-08 5.7734283e-08 7.7458862e-08 -5.1796214e-08 -408.69584 0 231431 -408.69584 -408.69584 1.3320067e-09 1.1881088e-08 -4.9343071e-09 -2.9507613e-09 -408.69584 0 Loop time of 43.3463 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 = -408.690402541 -408.695835308 -408.695835308 Force two-norm initial, final = 1.38978 1.20397e-11 Force max component initial, final = 1.25078 1.01195e-11 Final line search alpha, max atom move = 1 1.01195e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.244 | 40.244 | 40.244 | 0.0 | 92.84 Neigh | 0.88138 | 0.88138 | 0.88138 | 0.0 | 2.03 Comm | 0.50073 | 0.50073 | 0.50073 | 0.0 | 1.16 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0021732 | 0.0021732 | 0.0021732 | 0.0 | 0.01 Other | | 1.717 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 231431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231431 -408.5659 -408.5659 254.62692 -486.90616 -40.438421 1291.2254 -408.5659 0 231500 -408.56996 -408.56996 57.253875 105.62406 37.532873 28.604691 -408.56996 0 231600 -408.57003 -408.57003 2.3087235 4.5623557 -0.74700111 3.110816 -408.57003 0 231700 -408.57003 -408.57003 0.065110012 -0.14191196 0.47174241 -0.13450042 -408.57003 0 231720 -408.57003 -408.57003 -0.011104155 -0.0010106236 0.0042079858 -0.036509827 -408.57003 0 Loop time of 13.7195 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.565903844 -408.570030769 -408.570030769 Force two-norm initial, final = 1.22511 4.40352e-05 Force max component initial, final = 1.09953 3.1086e-05 Final line search alpha, max atom move = 1 3.1086e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.39 | 12.39 | 12.39 | 0.0 | 90.31 Neigh | 0.63325 | 0.63325 | 0.63325 | 0.0 | 4.62 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.98 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.15 Other | | 0.541 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231720 -408.46334 -408.46334 209.33539 -415.46675 -27.093888 1070.5668 -408.46334 0 231800 -408.46613 -408.46613 38.680832 48.497517 57.215678 10.329303 -408.46613 0 231900 -408.46615 -408.46615 0.23364843 -0.0068458271 -0.40038125 1.1081724 -408.46615 0 232000 -408.46615 -408.46615 0.095683057 0.52016691 -0.40070012 0.16758238 -408.46615 0 232100 -408.46615 -408.46615 0.047100818 0.039683797 0.087531786 0.014086872 -408.46615 0 232200 -408.46615 -408.46615 -1.1286256e-05 -0.00026282138 1.2844162e-05 0.00021611845 -408.46615 0 232300 -408.46615 -408.46615 -9.1381742e-07 -9.8781491e-07 -9.075794e-07 -8.4605794e-07 -408.46615 0 232306 -408.46615 -408.46615 -1.5710068e-07 2.1853002e-07 -6.7670112e-07 -1.3130924e-08 -408.46615 0 Loop time of 27.1574 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 = -408.463335485 -408.466151874 -408.466151874 Force two-norm initial, final = 1.01883 6.11942e-10 Force max component initial, final = 0.911851 5.76458e-10 Final line search alpha, max atom move = 1 5.76458e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.173 | 25.173 | 25.173 | 0.0 | 92.69 Neigh | 0.58466 | 0.58466 | 0.58466 | 0.0 | 2.15 Comm | 0.58116 | 0.58116 | 0.58116 | 0.0 | 2.14 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.01 Other | | 0.8169 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 615.224 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232306 -408.38482 -408.38482 161.52859 -322.88359 -16.815475 824.28485 -408.38482 0 232400 -408.38648 -408.38648 -8.3148664 -8.9265751 -7.0934575 -8.9245667 -408.38648 0 232500 -408.38648 -408.38648 -2.7551477 -2.4247377 -3.3596368 -2.4810687 -408.38648 0 232600 -408.38648 -408.38648 -1.0190971 -0.51682357 -0.75530868 -1.7851592 -408.38648 0 232700 -408.38648 -408.38648 -0.092034044 0.95333476 -0.58159763 -0.64783926 -408.38648 0 232800 -408.38648 -408.38648 0.010169797 0.013229843 0.013279229 0.0040003188 -408.38648 0 232900 -408.38648 -408.38648 -0.0013468607 0.00061927063 -0.0019795696 -0.0026802831 -408.38648 0 233000 -408.38648 -408.38648 3.6522666e-05 6.6474722e-05 6.1654482e-08 4.3031623e-05 -408.38648 0 233100 -408.38648 -408.38648 -3.7434227e-08 -9.6235161e-08 -2.5470502e-08 9.4029815e-09 -408.38648 0 233185 -408.38648 -408.38648 1.4846907e-08 1.2304718e-08 3.0523931e-08 1.712071e-09 -408.38648 0 Loop time of 40.0982 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 = -408.384821324 -408.38648499 -408.38648499 Force two-norm initial, final = 0.785129 2.91368e-11 Force max component initial, final = 0.702224 2.60068e-11 Final line search alpha, max atom move = 1 2.60068e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.471 | 37.471 | 37.471 | 0.0 | 93.45 Neigh | 0.49192 | 0.49192 | 0.49192 | 0.0 | 1.23 Comm | 0.55229 | 0.55229 | 0.55229 | 0.0 | 1.38 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020068 | 0.0020068 | 0.0020068 | 0.0 | 0.01 Other | | 1.58 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233185 -408.33175 -408.33175 112.72797 -217.71782 -6.492577 562.3943 -408.33175 0 233200 -408.33239 -408.33239 -3.448483 -12.101237 22.827828 -21.072039 -408.33239 0 233300 -408.33252 -408.33252 7.2630828 9.2749892 3.3366376 9.1776216 -408.33252 0 233400 -408.33252 -408.33252 -0.36452974 -1.4078728 -1.5916781 1.9059617 -408.33252 0 233500 -408.33252 -408.33252 0.17712335 0.13078165 0.54619753 -0.14560912 -408.33252 0 233600 -408.33252 -408.33252 -0.0077493997 -0.0017278208 -0.012539828 -0.0089805504 -408.33252 0 233700 -408.33252 -408.33252 -1.2792749e-06 -7.2793393e-05 2.5840998e-05 4.3114571e-05 -408.33252 0 233800 -408.33252 -408.33252 4.9455361e-08 1.9201175e-07 -4.3579232e-08 -6.6434696e-11 -408.33252 0 Loop time of 28.39 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 = -408.331745911 -408.332518817 -408.332518817 Force two-norm initial, final = 0.534714 1.76451e-10 Force max component initial, final = 0.479191 1.63635e-10 Final line search alpha, max atom move = 1 1.63635e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.32 | 26.32 | 26.32 | 0.0 | 92.71 Neigh | 0.55577 | 0.55577 | 0.55577 | 0.0 | 1.96 Comm | 0.40334 | 0.40334 | 0.40334 | 0.0 | 1.42 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 1.109 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 48 Dangerous builds = 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 : 233800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233800 -408.30494 -408.30494 53.303757 -114.15623 -5.5310267 279.59853 -408.30494 0 233900 -408.30514 -408.30514 7.2799784 6.2026543 17.251226 -1.6139451 -408.30514 0 234000 -408.30515 -408.30515 -0.53536333 -2.4273926 1.0587964 -0.23749387 -408.30515 0 234100 -408.30515 -408.30515 0.0010545201 -0.069393082 0.12838826 -0.055831615 -408.30515 0 234200 -408.30515 -408.30515 -0.00028491941 0.0001502795 0.001116816 -0.0021218537 -408.30515 0 234300 -408.30515 -408.30515 -1.5401506e-06 -1.6666605e-06 -1.4059639e-06 -1.5478273e-06 -408.30515 0 234400 -408.30515 -408.30515 -3.3890518e-08 4.564068e-08 -8.7351715e-08 -5.996052e-08 -408.30515 0 234500 -408.30515 -408.30515 -9.418065e-09 -1.386054e-08 -1.1246663e-08 -3.1469915e-09 -408.30515 0 234600 -408.30515 -408.30515 4.8046606e-10 1.0268713e-08 -2.3265623e-08 1.4438308e-08 -408.30515 0 234700 -408.30515 -408.30515 -1.393729e-09 -1.8251274e-08 -9.3005766e-10 1.5000145e-08 -408.30515 0 Loop time of 41.4276 on 1 procs for 900 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 = -408.304938193 -408.305145141 -408.305145141 Force two-norm initial, final = 0.268533 2.16087e-11 Force max component initial, final = 0.23826 1.55543e-11 Final line search alpha, max atom move = 1 1.55543e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.999 | 38.999 | 38.999 | 0.0 | 94.14 Neigh | 0.41812 | 0.41812 | 0.41812 | 0.0 | 1.01 Comm | 0.6024 | 0.6024 | 0.6024 | 0.0 | 1.45 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.01 Other | | 1.406 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 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 : 234700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234700 -408.30478 -408.30478 3.0094659 2.9300115 -0.46099418 6.5593804 -408.30478 0 234800 -408.30479 -408.30479 0.83230357 0.96550491 2.9967828 -1.465377 -408.30479 0 234900 -408.30479 -408.30479 0.24229252 1.5565383 -0.85949555 0.029834796 -408.30479 0 235000 -408.30479 -408.30479 0.047927747 0.32783979 0.070001798 -0.25405834 -408.30479 0 235100 -408.30479 -408.30479 -0.0049261357 -0.016648953 0.057863434 -0.055992889 -408.30479 0 235200 -408.30479 -408.30479 -5.3836196e-06 -6.5679585e-06 3.1986887e-05 -4.1569787e-05 -408.30479 0 235300 -408.30479 -408.30479 3.2317337e-07 1.3900311e-07 7.1554474e-07 1.1497226e-07 -408.30479 0 235322 -408.30479 -408.30479 -6.5067094e-08 -4.6050666e-08 -3.85152e-08 -1.1063542e-07 -408.30479 0 Loop time of 28.4149 on 1 procs for 622 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 = -408.30477734 -408.304791703 -408.304791703 Force two-norm initial, final = 0.0213063 1.3669e-10 Force max component initial, final = 0.00758389 9.42832e-11 Final line search alpha, max atom move = 1 9.42832e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.061 | 27.061 | 27.061 | 0.0 | 95.24 Neigh | 0.045415 | 0.045415 | 0.045415 | 0.0 | 0.16 Comm | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.64 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.01 Other | | 1.124 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235322 -408.33127 -408.33127 -51.1416 110.87416 4.4240075 -268.72297 -408.33127 0 235400 -408.33146 -408.33146 -0.74520176 -6.8581556 -1.9744001 6.5969505 -408.33146 0 235500 -408.33147 -408.33147 0.19677947 0.1229365 0.10868309 0.35871882 -408.33147 0 235600 -408.33147 -408.33147 0.16843794 -0.28077758 0.68923399 0.096857402 -408.33147 0 235700 -408.33147 -408.33147 0.0073643559 0.14561419 -0.061258645 -0.062262479 -408.33147 0 235800 -408.33147 -408.33147 -1.2508647e-06 -0.00061408455 -0.00015243184 0.0007627638 -408.33147 0 235900 -408.33147 -408.33147 3.2047573e-05 9.045786e-05 0.00016821417 -0.00016252931 -408.33147 0 235937 -408.33147 -408.33147 -1.0064685e-05 4.103365e-05 -8.1253964e-06 -6.3102308e-05 -408.33147 0 Loop time of 28.3488 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 = -408.331273265 -408.331468806 -408.331468806 Force two-norm initial, final = 0.258426 6.48188e-08 Force max component initial, final = 0.229005 5.37769e-08 Final line search alpha, max atom move = 1 5.37769e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.665 | 26.665 | 26.665 | 0.0 | 94.06 Neigh | 0.39829 | 0.39829 | 0.39829 | 0.0 | 1.40 Comm | 0.3367 | 0.3367 | 0.3367 | 0.0 | 1.19 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.00 Other | | 0.9471 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235937 -408.38401 -408.38401 -106.48155 212.88294 6.8049114 -539.13251 -408.38401 0 236000 -408.38472 -408.38472 6.1042799 -9.2947866 -8.9706757 36.578302 -408.38472 0 236100 -408.38475 -408.38475 0.014530545 0.040084399 0.28172504 -0.2782178 -408.38475 0 236200 -408.38475 -408.38475 -0.12485768 0.44692591 -1.1845979 0.3630989 -408.38475 0 236300 -408.38475 -408.38475 0.060355166 0.18196112 -0.063428071 0.062532452 -408.38475 0 236400 -408.38475 -408.38475 0.015665551 -0.014258911 0.024141433 0.03711413 -408.38475 0 236500 -408.38475 -408.38475 0.01111604 0.022481612 0.030771879 -0.01990537 -408.38475 0 236583 -408.38475 -408.38475 -0.0029490731 -0.012305405 -0.010052262 0.013510448 -408.38475 0 Loop time of 30.0878 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 = -408.384011026 -408.384748126 -408.384748126 Force two-norm initial, final = 0.513946 2.10977e-05 Force max component initial, final = 0.459424 1.15135e-05 Final line search alpha, max atom move = 1 1.15135e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.978 | 27.978 | 27.978 | 0.0 | 92.99 Neigh | 0.7841 | 0.7841 | 0.7841 | 0.0 | 2.61 Comm | 0.29462 | 0.29462 | 0.29462 | 0.0 | 0.98 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.01 Other | | 1.029 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 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 : 236583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236583 -408.46216 -408.46216 -154.28953 309.94388 15.403194 -788.21566 -408.46216 0 236600 -408.46346 -408.46346 27.083735 215.1405 -23.631763 -110.25753 -408.46346 0 236700 -408.46374 -408.46374 -14.128212 -24.816594 -1.4699728 -16.098069 -408.46374 0 236800 -408.46375 -408.46375 1.8521228 3.8095115 0.49933641 1.2475204 -408.46375 0 236900 -408.46375 -408.46375 0.044309522 -1.011521 1.0315803 0.11286922 -408.46375 0 237000 -408.46375 -408.46375 -0.01036567 -0.016808833 -0.327736 0.31344782 -408.46375 0 237100 -408.46375 -408.46375 0.00041419934 -0.0069663753 0.0050018734 0.0032070999 -408.46375 0 237200 -408.46375 -408.46375 0.00011646606 0.00014962915 -2.8584729e-05 0.00022835375 -408.46375 0 237300 -408.46375 -408.46375 -1.1763869e-05 -8.9216261e-06 -1.2310805e-05 -1.4059176e-05 -408.46375 0 237400 -408.46375 -408.46375 -3.9835859e-09 -4.2568023e-08 3.5510275e-08 -4.8930092e-09 -408.46375 0 237500 -408.46375 -408.46375 -2.3572665e-09 -4.1406686e-09 3.6895963e-10 -3.3000907e-09 -408.46375 0 237502 -408.46375 -408.46375 -7.1030497e-09 -4.5169219e-10 -1.3582557e-08 -7.2748999e-09 -408.46375 0 Loop time of 42.2057 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 = -408.462162671 -408.463752644 -408.463752644 Force two-norm initial, final = 0.751002 1.40243e-11 Force max component initial, final = 0.671608 1.15719e-11 Final line search alpha, max atom move = 1 1.15719e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.191 | 39.191 | 39.191 | 0.0 | 92.86 Neigh | 0.79062 | 0.79062 | 0.79062 | 0.0 | 1.87 Comm | 0.61698 | 0.61698 | 0.61698 | 0.0 | 1.46 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0021186 | 0.0021186 | 0.0021186 | 0.0 | 0.01 Other | | 1.604 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 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 : 237502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237502 -408.56434 -408.56434 -200.03284 391.50934 24.942688 -1016.5506 -408.56434 0 237600 -408.567 -408.567 -1.4410851 2.4901636 -0.12485122 -6.6885676 -408.567 0 237700 -408.56703 -408.56703 -4.2007219 -4.9461707 -2.828253 -4.8277421 -408.56703 0 237800 -408.56703 -408.56703 -1.3368771 -1.866832 -1.2936525 -0.8501469 -408.56703 0 237900 -408.56703 -408.56703 -0.42785963 -0.34984546 -0.059942756 -0.87379068 -408.56703 0 238000 -408.56703 -408.56703 -0.00073573969 -0.0081424937 -0.0043493164 0.010284591 -408.56703 0 238100 -408.56703 -408.56703 -0.0019179333 -0.0041023726 0.0017146582 -0.0033660854 -408.56703 0 238200 -408.56703 -408.56703 -0.00034209446 -0.00029359757 -0.0005177821 -0.00021490371 -408.56703 0 238300 -408.56703 -408.56703 3.6958537e-09 8.1553618e-09 -3.0067168e-09 5.938916e-09 -408.56703 0 238392 -408.56703 -408.56703 3.533098e-08 2.9381582e-08 2.806355e-08 4.8547807e-08 -408.56703 0 Loop time of 41.0614 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 = -408.564341544 -408.567031553 -408.567031553 Force two-norm initial, final = 0.966285 5.43191e-11 Force max component initial, final = 0.866026 4.13628e-11 Final line search alpha, max atom move = 1 4.13628e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.958 | 37.958 | 37.958 | 0.0 | 92.44 Neigh | 0.88364 | 0.88364 | 0.88364 | 0.0 | 2.15 Comm | 0.58539 | 0.58539 | 0.58539 | 0.0 | 1.43 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 1.632 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71386 ave 71386 max 71386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71386 Ave neighs/atom = 615.397 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 : 238392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238392 -408.68843 -408.68843 -241.16045 455.55942 38.805709 -1217.8465 -408.68843 0 238400 -408.69109 -408.69109 -19.604399 55.241493 137.97843 -252.03312 -408.69109 0 238500 -408.69231 -408.69231 15.374407 11.372013 28.27686 6.4743479 -408.69231 0 238600 -408.69235 -408.69235 -5.6647651 -3.2699691 -7.6529788 -6.0713472 -408.69235 0 238700 -408.69235 -408.69235 2.2469348 4.2673359 2.5167313 -0.043262704 -408.69235 0 238800 -408.69235 -408.69235 -0.40643568 -0.19966053 -0.15815756 -0.86148896 -408.69235 0 238900 -408.69235 -408.69235 0.19996612 -0.17913958 0.10570993 0.67332801 -408.69235 0 239000 -408.69235 -408.69235 0.11749647 -0.32220033 0.22105143 0.4536383 -408.69235 0 239100 -408.69235 -408.69235 0.00063155571 0.020373663 -0.024919788 0.0064407923 -408.69235 0 239200 -408.69235 -408.69235 0.00028482214 0.00029630681 0.00029286089 0.00026529871 -408.69235 0 239300 -408.69235 -408.69235 7.8632623e-07 7.0102349e-07 1.0564055e-06 6.0154965e-07 -408.69235 0 239379 -408.69235 -408.69235 -1.5732404e-08 -1.4400753e-08 -1.2310772e-08 -2.0485688e-08 -408.69235 0 Loop time of 46.1912 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.688429526 -408.692353774 -408.692353774 Force two-norm initial, final = 1.15396 2.94488e-11 Force max component initial, final = 1.0373 1.74508e-11 Final line search alpha, max atom move = 1 1.74508e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.447 | 42.447 | 42.447 | 0.0 | 91.89 Neigh | 1.5212 | 1.5212 | 1.5212 | 0.0 | 3.29 Comm | 0.55836 | 0.55836 | 0.55836 | 0.0 | 1.21 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.00 Other | | 1.662 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 133 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239379 -408.83132 -408.83132 -275.4894 496.08112 57.03122 -1379.5806 -408.83132 0 239400 -408.8356 -408.8356 107.88052 205.0151 78.367809 40.258643 -408.8356 0 239500 -408.83643 -408.83643 38.459677 -27.897335 69.9255 73.350868 -408.83643 0 239600 -408.83647 -408.83647 1.2270728 0.625115 4.5954782 -1.5393746 -408.83647 0 239700 -408.83647 -408.83647 0.30577263 -0.26027119 2.6712409 -1.4936518 -408.83647 0 239800 -408.83647 -408.83647 0.047004388 0.40358438 -0.88633651 0.62376529 -408.83647 0 239900 -408.83647 -408.83647 0.0095109012 -0.010964072 0.00029480099 0.039201975 -408.83647 0 240000 -408.83647 -408.83647 0.00025402914 0.00040363958 -0.00034846089 0.00070690874 -408.83647 0 240100 -408.83647 -408.83647 -1.5430414e-07 5.0677532e-07 -9.3045133e-09 -9.6038323e-07 -408.83647 0 240141 -408.83647 -408.83647 -5.7588445e-07 1.8089152e-06 2.6591031e-06 -6.1956717e-06 -408.83647 0 Loop time of 35.5415 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 = -408.831324628 -408.836474601 -408.836474601 Force two-norm initial, final = 1.30227 6.0276e-09 Force max component initial, final = 1.17478 5.27667e-09 Final line search alpha, max atom move = 1 5.27667e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.644 | 32.644 | 32.644 | 0.0 | 91.85 Neigh | 1.1228 | 1.1228 | 1.1228 | 0.0 | 3.16 Comm | 0.5711 | 0.5711 | 0.5711 | 0.0 | 1.61 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.01 Other | | 1.201 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 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 : 240141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240141 -408.98868 -408.98868 -297.49623 515.69594 84.242158 -1492.4268 -408.98868 0 240200 -408.99448 -408.99448 -29.432484 1.3214458 -121.46288 31.843977 -408.99448 0 240300 -408.99484 -408.99484 -14.777777 -24.492463 -1.9882838 -17.852586 -408.99484 0 240400 -408.99486 -408.99486 -1.447804 -5.9498291 -1.3234296 2.9298468 -408.99486 0 240500 -408.99486 -408.99486 2.5824281 2.3438264 2.279373 3.1240848 -408.99486 0 240600 -408.99486 -408.99486 -0.15588714 -0.45631325 0.054908033 -0.066256214 -408.99486 0 240643 -408.99486 -408.99486 0.008212558 -0.028281956 0.031619795 0.021299835 -408.99486 0 Loop time of 24.0749 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 = -408.98867609 -408.994857513 -408.994857513 Force two-norm initial, final = 1.40444 4.64176e-05 Force max component initial, final = 1.27053 2.69127e-05 Final line search alpha, max atom move = 1 2.69127e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.325 | 21.325 | 21.325 | 0.0 | 88.58 Neigh | 1.4656 | 1.4656 | 1.4656 | 0.0 | 6.09 Comm | 0.37328 | 0.37328 | 0.37328 | 0.0 | 1.55 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.00 Other | | 0.9093 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 128 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240643 -409.15467 -409.15467 -309.74542 495.86451 118.02855 -1543.1293 -409.15467 0 240700 -409.16113 -409.16113 -194.89792 -299.54794 -124.04145 -161.10437 -409.16113 0 240800 -409.16147 -409.16147 -7.3409913 -7.63842 -9.8068417 -4.5777122 -409.16147 0 240900 -409.16148 -409.16148 -7.0590339 -6.456564 -7.3967659 -7.3237719 -409.16148 0 241000 -409.16148 -409.16148 0.024214215 -0.030732359 0.19603899 -0.09266399 -409.16148 0 241100 -409.16148 -409.16148 0.62869775 0.97535341 0.14906578 0.76167406 -409.16148 0 241200 -409.16148 -409.16148 0.036011555 0.032534082 0.035395882 0.040104701 -409.16148 0 241300 -409.16148 -409.16148 0.0090071848 0.035959596 0.033576459 -0.042514501 -409.16148 0 241400 -409.16148 -409.16148 -0.00044881411 -0.00019740066 -0.00027710024 -0.00087194142 -409.16148 0 241500 -409.16148 -409.16148 2.5856994e-08 1.6513156e-06 -1.5068181e-06 -6.6926531e-08 -409.16148 0 241600 -409.16148 -409.16148 -1.0294165e-09 -2.2848751e-08 2.6556769e-08 -6.7962675e-09 -409.16148 0 241700 -409.16148 -409.16148 -1.3072823e-09 1.9412786e-10 -3.6149827e-09 -5.0099206e-10 -409.16148 0 241714 -409.16148 -409.16148 7.0051129e-10 8.8899861e-10 1.2633003e-09 -5.0765076e-11 -409.16148 0 Loop time of 49.0605 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.154667898 -409.161478198 -409.161478198 Force two-norm initial, final = 1.44498 5.02919e-12 Force max component initial, final = 1.31332 1.5065e-12 Final line search alpha, max atom move = 1 1.5065e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.478 | 45.478 | 45.478 | 0.0 | 92.70 Neigh | 1.0011 | 1.0011 | 1.0011 | 0.0 | 2.04 Comm | 0.71456 | 0.71456 | 0.71456 | 0.0 | 1.46 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.00 Modify | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.08 Other | | 1.827 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 241714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241714 -409.32189 -409.32189 -306.67645 442.088 161.45248 -1523.5698 -409.32189 0 241800 -409.32868 -409.32868 -31.123581 -63.348974 -65.463373 35.441603 -409.32868 0 241900 -409.32873 -409.32873 1.0438904 0.22434017 -0.17832112 3.085652 -409.32873 0 242000 -409.32873 -409.32873 -1.4509619 -2.9936279 0.54917953 -1.9084373 -409.32873 0 242100 -409.32873 -409.32873 0.025317327 0.064603732 0.092613677 -0.081265427 -409.32873 0 242200 -409.32873 -409.32873 -0.0088363697 -0.010673776 -0.0083382524 -0.0074970804 -409.32873 0 242300 -409.32873 -409.32873 -0.0021850586 -0.0019616164 -0.0052693736 0.00067581421 -409.32873 0 242400 -409.32873 -409.32873 -9.8872667e-06 -2.1010851e-05 -5.9917129e-05 5.126618e-05 -409.32873 0 242428 -409.32873 -409.32873 -4.9162324e-06 -0.00013089989 0.00021640244 -0.00010025125 -409.32873 0 Loop time of 32.9106 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 = -409.321889107 -409.328727193 -409.328727193 Force two-norm initial, final = 1.41951 2.34572e-07 Force max component initial, final = 1.2963 1.84076e-07 Final line search alpha, max atom move = 1 1.84076e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.447 | 30.447 | 30.447 | 0.0 | 92.52 Neigh | 0.7535 | 0.7535 | 0.7535 | 0.0 | 2.29 Comm | 0.50088 | 0.50088 | 0.50088 | 0.0 | 1.52 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.07 Other | | 1.186 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 242428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242428 -409.48143 -409.48143 -290.77105 343.91975 213.48837 -1429.7213 -409.48143 0 242500 -409.48744 -409.48744 -90.797074 -50.153599 -125.94831 -96.289313 -409.48744 0 242600 -409.48761 -409.48761 0.09696213 -4.6300426 6.2994927 -1.3785637 -409.48761 0 242700 -409.48761 -409.48761 -1.7080625 -2.0629782 -0.022610764 -3.0385986 -409.48761 0 242800 -409.48761 -409.48761 0.0022857117 -0.21176405 -0.0058386927 0.22445988 -409.48761 0 242900 -409.48761 -409.48761 -0.021163856 -0.022546581 -0.02429284 -0.016652148 -409.48761 0 243000 -409.48761 -409.48761 -0.00013186025 -0.0021651408 0.0059024769 -0.0041329168 -409.48761 0 243100 -409.48761 -409.48761 0.00011243438 0.00038927829 5.5795036e-05 -0.0001077702 -409.48761 0 243200 -409.48761 -409.48761 3.8498975e-06 3.0099671e-06 2.8973391e-06 5.6423864e-06 -409.48761 0 243230 -409.48761 -409.48761 3.737125e-09 3.8102445e-07 -2.8149387e-07 -8.8319206e-08 -409.48761 0 Loop time of 37.2238 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 = -409.481430789 -409.487610139 -409.487610139 Force two-norm initial, final = 1.32426 4.34295e-10 Force max component initial, final = 1.21611 3.23942e-10 Final line search alpha, max atom move = 1 3.23942e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.249 | 34.249 | 34.249 | 0.0 | 92.01 Neigh | 1.0318 | 1.0318 | 1.0318 | 0.0 | 2.77 Comm | 0.65167 | 0.65167 | 0.65167 | 0.0 | 1.75 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.06 Other | | 1.269 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243230 -409.62351 -409.62351 -256.33061 210.94144 272.6408 -1252.5741 -409.62351 0 243300 -409.62817 -409.62817 1.4647434 10.602017 8.7456699 -14.953456 -409.62817 0 243400 -409.62836 -409.62836 3.5985158 6.5953215 2.1284776 2.0717484 -409.62836 0 243500 -409.62836 -409.62836 2.607 2.3551515 3.5749287 1.8909196 -409.62836 0 243600 -409.62836 -409.62836 -0.37117068 -0.47755922 -0.35653404 -0.27941878 -409.62836 0 243700 -409.62836 -409.62836 -0.043554487 -0.16092639 0.036042601 -0.0057796752 -409.62836 0 243800 -409.62836 -409.62836 0.0037409316 0.0046517993 0.0017628991 0.0048080965 -409.62836 0 243900 -409.62836 -409.62836 -0.00015823834 4.2992904e-06 -6.1671342e-05 -0.00041734298 -409.62836 0 244000 -409.62836 -409.62836 -4.120371e-08 6.9334242e-07 -6.2991378e-07 -1.8703977e-07 -409.62836 0 244086 -409.62836 -409.62836 5.3067657e-10 2.0698484e-09 6.8076671e-09 -7.2854858e-09 -409.62836 0 Loop time of 39.692 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 = -409.62350524 -409.628362354 -409.628362354 Force two-norm initial, final = 1.15883 1.39166e-11 Force max component initial, final = 1.06516 6.19673e-12 Final line search alpha, max atom move = 1 6.19673e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.575 | 36.575 | 36.575 | 0.0 | 92.15 Neigh | 1.0538 | 1.0538 | 1.0538 | 0.0 | 2.65 Comm | 0.6123 | 0.6123 | 0.6123 | 0.0 | 1.54 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.01 Other | | 1.448 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 88 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 : 244086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244086 -409.73851 -409.73851 -207.85266 43.963997 336.50599 -1004.028 -409.73851 0 244100 -409.74102 -409.74102 237.26297 66.049369 340.40874 305.33081 -409.74102 0 244200 -409.74167 -409.74167 -18.728235 1.0966809 -37.130808 -20.150578 -409.74167 0 244300 -409.74168 -409.74168 -2.5133706 0.70125324 -3.5923718 -4.6489931 -409.74168 0 244400 -409.74169 -409.74169 -0.4250072 -0.69589983 -0.71968353 0.14056176 -409.74169 0 244500 -409.74169 -409.74169 0.57763916 0.48585028 0.84882621 0.39824097 -409.74169 0 244600 -409.74169 -409.74169 -0.044955437 -0.0081491705 -0.035218054 -0.091499087 -409.74169 0 244700 -409.74169 -409.74169 -0.0023604682 -0.0025874485 -0.0032060114 -0.0012879447 -409.74169 0 244800 -409.74169 -409.74169 9.0786266e-06 0.00099759017 0.001003255 -0.0019736093 -409.74169 0 244900 -409.74169 -409.74169 -6.2528517e-09 -3.8103531e-08 2.6108065e-08 -6.7630898e-09 -409.74169 0 244972 -409.74169 -409.74169 -1.8460979e-08 5.358803e-09 -2.6643115e-08 -3.4098624e-08 -409.74169 0 Loop time of 40.8544 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.738507233 -409.741686176 -409.741686176 Force two-norm initial, final = 0.944247 4.17097e-11 Force max component initial, final = 0.853612 2.89956e-11 Final line search alpha, max atom move = 1 2.89956e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.995 | 37.995 | 37.995 | 0.0 | 93.00 Neigh | 0.84919 | 0.84919 | 0.84919 | 0.0 | 2.08 Comm | 0.52785 | 0.52785 | 0.52785 | 0.0 | 1.29 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.00 Other | | 1.48 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 244972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244972 -409.81872 -409.81872 -145.77949 -141.38396 395.25957 -691.21408 -409.81872 0 245000 -409.82011 -409.82011 8.5811719 81.830709 -73.829784 17.742591 -409.82011 0 245100 -409.82028 -409.82028 -1.8273999 -11.674326 4.9070812 1.2850452 -409.82028 0 245200 -409.82029 -409.82029 1.0797745 -0.21213298 0.79774543 2.6537111 -409.82029 0 245300 -409.82029 -409.82029 -1.462253 -2.2998062 -0.91456873 -1.1723842 -409.82029 0 245400 -409.82029 -409.82029 0.27395745 -0.13384204 0.36870453 0.58700987 -409.82029 0 245500 -409.82029 -409.82029 0.014109723 0.022945025 0.0077319664 0.011652178 -409.82029 0 245600 -409.82029 -409.82029 0.0011442641 -0.0035692561 0.00055466493 0.0064473835 -409.82029 0 245634 -409.82029 -409.82029 9.0182562e-05 0.00038868338 -0.00020562665 8.7490963e-05 -409.82029 0 Loop time of 30.6418 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 = -409.818717526 -409.820289331 -409.820289331 Force two-norm initial, final = 0.715174 4.69282e-07 Force max component initial, final = 0.587561 3.30376e-07 Final line search alpha, max atom move = 1 3.30376e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.177 | 28.177 | 28.177 | 0.0 | 91.96 Neigh | 0.85697 | 0.85697 | 0.85697 | 0.0 | 2.80 Comm | 0.37436 | 0.37436 | 0.37436 | 0.0 | 1.22 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.07 Other | | 1.211 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 245634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245634 -409.8601 -409.8601 -74.330935 -326.41362 452.13098 -348.71017 -409.8601 0 245700 -409.86057 -409.86057 -2.6113376 -7.6323043 5.9677387 -6.1694474 -409.86057 0 245800 -409.86058 -409.86058 -1.4115621 1.8917921 -3.8601146 -2.2663638 -409.86058 0 245900 -409.86058 -409.86058 -0.69242796 -0.30553713 -1.4275472 -0.34419953 -409.86058 0 246000 -409.86058 -409.86058 0.052198966 0.21440043 0.10645504 -0.16425857 -409.86058 0 246059 -409.86058 -409.86058 -0.022946836 -0.032918142 -0.070956287 0.035033921 -409.86058 0 Loop time of 19.8812 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 = -409.860098382 -409.860584748 -409.860584748 Force two-norm initial, final = 0.568533 0.000113242 Force max component initial, final = 0.384286 6.02912e-05 Final line search alpha, max atom move = 1 6.02912e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 91.39 Neigh | 0.62829 | 0.62829 | 0.62829 | 0.0 | 3.16 Comm | 0.40893 | 0.40893 | 0.40893 | 0.0 | 2.06 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.00 Other | | 0.6743 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 246059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246059 -409.86332 -409.86332 -7.5462638 -490.39313 489.476 -21.721659 -409.86332 0 246100 -409.86346 -409.86346 2.0083444 9.0088869 1.7928755 -4.7767291 -409.86346 0 246200 -409.86346 -409.86346 0.38114277 1.1939832 0.68961405 -0.74016899 -409.86346 0 246300 -409.86346 -409.86346 -0.0037700798 0.06071394 -0.021270274 -0.050753906 -409.86346 0 246400 -409.86346 -409.86346 -0.070058733 -0.15267434 -0.092433836 0.034931974 -409.86346 0 246500 -409.86346 -409.86346 -0.0004478966 0.00086325046 -0.0018638351 -0.00034310515 -409.86346 0 246600 -409.86346 -409.86346 -1.328565e-05 -2.7646359e-05 -3.27333e-05 2.0522708e-05 -409.86346 0 246700 -409.86346 -409.86346 1.0780683e-08 5.7932513e-08 -5.0283169e-08 2.4692706e-08 -409.86346 0 246800 -409.86346 -409.86346 7.4495841e-10 -2.4647692e-08 1.3472523e-08 1.3410044e-08 -409.86346 0 246860 -409.86346 -409.86346 2.7352517e-09 2.7751697e-09 6.9369071e-10 4.7368947e-09 -409.86346 0 Loop time of 36.1861 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 = -409.863324421 -409.863462974 -409.863462974 Force two-norm initial, final = 0.589743 5.23635e-12 Force max component initial, final = 0.416783 4.02587e-12 Final line search alpha, max atom move = 1 4.02587e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.21 | 34.21 | 34.21 | 0.0 | 94.54 Neigh | 0.11923 | 0.11923 | 0.11923 | 0.0 | 0.33 Comm | 0.53098 | 0.53098 | 0.53098 | 0.0 | 1.47 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.022206 | 0.022206 | 0.022206 | 0.0 | 0.06 Other | | 1.303 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 246860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246860 -409.83368 -409.83368 56.519956 -609.2996 507.84327 271.01619 -409.83368 0 246900 -409.83406 -409.83406 -3.5324657 1.7522113 -0.65468 -11.694928 -409.83406 0 247000 -409.83407 -409.83407 0.43284188 0.6156402 -1.0140537 1.6969392 -409.83407 0 247100 -409.83407 -409.83407 -1.0970231 -1.0588943 -1.1792363 -1.0529388 -409.83407 0 247200 -409.83407 -409.83407 -0.10146319 -0.074065151 -0.14085518 -0.089469222 -409.83407 0 247300 -409.83407 -409.83407 -0.0032247164 -0.0057296056 -0.0060726657 0.0021281223 -409.83407 0 247400 -409.83407 -409.83407 2.1162168e-05 0.000145539 0.0002107082 -0.0002927607 -409.83407 0 247500 -409.83407 -409.83407 4.8040815e-06 1.9412001e-06 -2.5181005e-05 3.7652049e-05 -409.83407 0 247600 -409.83407 -409.83407 3.7787537e-08 -4.6297936e-07 7.7614229e-08 4.9872774e-07 -409.83407 0 247700 -409.83407 -409.83407 -2.2240596e-09 -1.8700443e-08 -7.5791094e-10 1.2786175e-08 -409.83407 0 247720 -409.83407 -409.83407 -8.2795338e-10 -3.5563745e-09 -3.914377e-10 1.463952e-09 -409.83407 0 Loop time of 39.1085 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 = -409.833680852 -409.834071949 -409.834071949 Force two-norm initial, final = 0.716813 4.22514e-12 Force max component initial, final = 0.517838 3.02367e-12 Final line search alpha, max atom move = 1 3.02367e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.825 | 36.825 | 36.825 | 0.0 | 94.16 Neigh | 0.27554 | 0.27554 | 0.27554 | 0.0 | 0.70 Comm | 0.51922 | 0.51922 | 0.51922 | 0.0 | 1.33 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.486 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247720 -409.77538 -409.77538 113.22137 -8.4065118 -175.03295 523.10355 -409.77538 0 247800 -409.7762 -409.7762 17.123621 33.677904 3.1919058 14.501054 -409.7762 0 247900 -409.77622 -409.77622 -0.62609065 1.6460432 -2.5075952 -1.0167199 -409.77622 0 248000 -409.77622 -409.77622 0.10671076 0.45494983 -0.23916162 0.10434405 -409.77622 0 248097 -409.77622 -409.77622 0.0036160863 -0.010534909 0.015542755 0.0058404127 -409.77622 0 Loop time of 17.8364 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 = -409.775376504 -409.776222736 -409.776222736 Force two-norm initial, final = 0.491866 2.60227e-05 Force max component initial, final = 0.444599 1.32125e-05 Final line search alpha, max atom move = 1 1.32125e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.019 | 16.019 | 16.019 | 0.0 | 89.81 Neigh | 0.79484 | 0.79484 | 0.79484 | 0.0 | 4.46 Comm | 0.35682 | 0.35682 | 0.35682 | 0.0 | 2.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.021283 | 0.021283 | 0.021283 | 0.0 | 0.12 Other | | 0.6442 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248097 -409.71103 -409.71103 122.31471 -669.5625 447.55175 588.95489 -409.71103 0 248100 -409.71133 -409.71133 -115.09268 -149.27258 -434.21976 238.21429 -409.71133 0 248200 -409.71223 -409.71223 -4.5545307 -2.1543262 -4.9322571 -6.5770087 -409.71223 0 248300 -409.71223 -409.71223 -1.4299627 -0.059577259 1.3990261 -5.6293371 -409.71223 0 248400 -409.71223 -409.71223 -0.91106892 -0.93046901 -0.51004531 -1.2926924 -409.71223 0 248500 -409.71223 -409.71223 -0.1024728 -0.10421324 -0.1123454 -0.090859764 -409.71223 0 248600 -409.71223 -409.71223 -0.0006393962 -6.4745024e-05 0.0012538891 -0.0031073327 -409.71223 0 248700 -409.71223 -409.71223 -6.5475914e-05 -7.6077313e-05 -3.091643e-05 -8.9434e-05 -409.71223 0 248799 -409.71223 -409.71223 3.8086407e-07 8.9425575e-07 -5.9653231e-08 3.079897e-07 -409.71223 0 Loop time of 32.4218 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.711032678 -409.712234487 -409.712234487 Force two-norm initial, final = 0.864454 1.18342e-09 Force max component initial, final = 0.569127 7.60459e-10 Final line search alpha, max atom move = 1 7.60459e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.082 | 30.082 | 30.082 | 0.0 | 92.78 Neigh | 0.69286 | 0.69286 | 0.69286 | 0.0 | 2.14 Comm | 0.45858 | 0.45858 | 0.45858 | 0.0 | 1.41 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.021998 | 0.021998 | 0.021998 | 0.0 | 0.07 Other | | 1.166 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248799 -409.63401 -409.63401 148.01337 -689.64227 420.88967 712.79272 -409.63401 0 248800 -409.63425 -409.63425 -147.47176 -168.9787 -20.103092 -253.33348 -409.63425 0 248900 -409.63564 -409.63564 -0.84810808 -0.91473494 -1.7330757 0.10348638 -409.63564 0 249000 -409.63564 -409.63564 0.15176608 -0.14356517 -1.8520624 2.4509259 -409.63564 0 249100 -409.63564 -409.63564 0.031139895 0.042692698 -0.08754192 0.13826891 -409.63564 0 249200 -409.63564 -409.63564 -0.0094459066 -0.034644684 0.00074868249 0.0055582812 -409.63564 0 249300 -409.63564 -409.63564 -0.00076739223 9.0513284e-05 -0.0011524169 -0.0012402731 -409.63564 0 249400 -409.63564 -409.63564 -1.1755319e-07 -1.9456574e-07 4.0954085e-07 -5.6763466e-07 -409.63564 0 249500 -409.63564 -409.63564 -8.0371199e-09 -2.0577643e-08 -2.5866117e-08 2.2332401e-08 -409.63564 0 249600 -409.63564 -409.63564 -1.7124471e-09 -9.8720963e-10 5.9744053e-10 -4.7475721e-09 -409.63564 0 249691 -409.63564 -409.63564 7.4763358e-09 1.2351752e-08 6.9745275e-09 3.1027282e-09 -409.63564 0 Loop time of 40.8514 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634008197 -409.635642062 -409.635642062 Force two-norm initial, final = 0.937522 1.25791e-11 Force max component initial, final = 0.605929 1.05049e-11 Final line search alpha, max atom move = 1 1.05049e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.202 | 38.202 | 38.202 | 0.0 | 93.51 Neigh | 0.56306 | 0.56306 | 0.56306 | 0.0 | 1.38 Comm | 0.57936 | 0.57936 | 0.57936 | 0.0 | 1.42 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.05 Other | | 1.488 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249691 -409.55382 -409.55382 153.30336 -661.06876 376.91169 744.06716 -409.55382 0 249700 -409.55517 -409.55517 -42.228007 -78.681719 -6.2208792 -41.781424 -409.55517 0 249800 -409.55555 -409.55555 2.3678326 2.5570288 1.0731931 3.473276 -409.55555 0 249900 -409.55556 -409.55556 2.3242832 1.5923154 2.5520795 2.8284549 -409.55556 0 250000 -409.55556 -409.55556 -0.11241996 -0.57830771 -0.19079738 0.43184522 -409.55556 0 250100 -409.55556 -409.55556 0.0017972571 0.028052801 -0.0016328401 -0.021028189 -409.55556 0 250200 -409.55556 -409.55556 -0.0097189937 -0.0067547713 -0.010213329 -0.012188881 -409.55556 0 250300 -409.55556 -409.55556 1.4332229e-07 -1.3799211e-06 2.6889201e-06 -8.7903212e-07 -409.55556 0 250400 -409.55556 -409.55556 6.0166053e-07 -1.4866638e-06 2.7750792e-06 5.1656619e-07 -409.55556 0 250500 -409.55556 -409.55556 2.5020224e-08 4.6826857e-08 1.584265e-08 1.2391164e-08 -409.55556 0 250600 -409.55556 -409.55556 1.1746486e-09 4.1953088e-09 1.6192558e-10 -8.3328857e-10 -409.55556 0 250662 -409.55556 -409.55556 -5.3211178e-09 -8.9998752e-09 -2.6993189e-09 -4.2641593e-09 -409.55556 0 Loop time of 44.3718 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.553824181 -409.55555667 -409.55555667 Force two-norm initial, final = 0.928719 9.15012e-12 Force max component initial, final = 0.632588 7.65489e-12 Final line search alpha, max atom move = 1 7.65489e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.365 | 41.365 | 41.365 | 0.0 | 93.22 Neigh | 0.67845 | 0.67845 | 0.67845 | 0.0 | 1.53 Comm | 0.57578 | 0.57578 | 0.57578 | 0.0 | 1.30 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.018485 | 0.018485 | 0.018485 | 0.0 | 0.04 Other | | 1.734 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 250662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250662 -409.47835 -409.47835 146.0311 -591.11624 322.21753 706.99201 -409.47835 0 250700 -409.47979 -409.47979 25.966934 108.78062 19.493994 -50.373808 -409.47979 0 250800 -409.47987 -409.47987 0.71374472 -1.621335 1.1505497 2.6120194 -409.47987 0 250900 -409.47987 -409.47987 0.62052915 0.82963621 1.086443 -0.054491816 -409.47987 0 251000 -409.47987 -409.47987 -0.040289065 -0.08430249 -0.082489164 0.045924458 -409.47987 0 251100 -409.47987 -409.47987 -4.144491e-07 -5.1213691e-07 -2.4142275e-07 -4.8978764e-07 -409.47987 0 251200 -409.47987 -409.47987 -8.4742068e-09 -7.034373e-09 1.7421476e-09 -2.0130395e-08 -409.47987 0 251300 -409.47987 -409.47987 -6.2978899e-09 -8.6658374e-09 1.8225408e-10 -1.0410086e-08 -409.47987 0 251348 -409.47987 -409.47987 6.0368768e-09 7.9011934e-09 -7.1322053e-09 1.7341642e-08 -409.47987 0 Loop time of 31.4949 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 = -409.478354612 -409.479874043 -409.479874043 Force two-norm initial, final = 0.853327 1.74476e-11 Force max component initial, final = 0.601142 1.47436e-11 Final line search alpha, max atom move = 1 1.47436e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.33 | 29.33 | 29.33 | 0.0 | 93.13 Neigh | 0.49352 | 0.49352 | 0.49352 | 0.0 | 1.57 Comm | 0.52346 | 0.52346 | 0.52346 | 0.0 | 1.66 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.017926 | 0.017926 | 0.017926 | 0.0 | 0.06 Other | | 1.129 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251348 -409.41375 -409.41375 127.48056 -486.28348 259.25816 609.46699 -409.41375 0 251400 -409.41483 -409.41483 52.429688 42.294481 83.759243 31.23534 -409.41483 0 251500 -409.41485 -409.41485 2.782629 1.6762933 2.1268757 4.544718 -409.41485 0 251600 -409.41485 -409.41485 -1.3164575 -1.1943231 -1.5214584 -1.233591 -409.41485 0 251700 -409.41485 -409.41485 0.46319027 -0.73048162 1.5601294 0.55992299 -409.41485 0 251800 -409.41485 -409.41485 -0.0053491031 -0.016000812 0.0033645753 -0.0034110724 -409.41485 0 251900 -409.41485 -409.41485 0.00090397037 0.000608733 0.00079113532 0.0013120428 -409.41485 0 252000 -409.41485 -409.41485 -3.4980862e-06 3.5085042e-05 -2.0372307e-05 -2.5206994e-05 -409.41485 0 252080 -409.41485 -409.41485 5.6858182e-09 2.3917628e-08 1.5055603e-08 -2.1915777e-08 -409.41485 0 Loop time of 33.4274 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 = -409.413745403 -409.414854937 -409.414854937 Force two-norm initial, final = 0.719049 1.70275e-10 Force max component initial, final = 0.518279 4.50334e-11 Final line search alpha, max atom move = 1 4.50334e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.405 | 31.405 | 31.405 | 0.0 | 93.95 Neigh | 0.43181 | 0.43181 | 0.43181 | 0.0 | 1.29 Comm | 0.43393 | 0.43393 | 0.43393 | 0.0 | 1.30 Output | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.06 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.01 Other | | 1.134 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252080 -409.36456 -409.36456 97.18568 -362.26068 188.46698 465.35073 -409.36456 0 252100 -409.36513 -409.36513 12.411391 22.806707 7.1482668 7.2791994 -409.36513 0 252200 -409.3652 -409.3652 7.1739282 14.021053 4.7399653 2.7607667 -409.3652 0 252300 -409.3652 -409.3652 -0.70036301 -2.2700394 0.61364417 -0.44469377 -409.3652 0 252400 -409.3652 -409.3652 -0.35861178 0.13724507 -1.3318279 0.11874744 -409.3652 0 252500 -409.3652 -409.3652 0.49820866 0.39472202 0.64024127 0.45966269 -409.3652 0 252600 -409.3652 -409.3652 -0.011708303 -0.015921116 -0.0092690303 -0.0099347623 -409.3652 0 252700 -409.3652 -409.3652 9.8015778e-05 2.8010819e-05 0.0001623422 0.00010369432 -409.3652 0 252800 -409.3652 -409.3652 -7.8590341e-06 -8.4186567e-06 -7.5013948e-06 -7.6570508e-06 -409.3652 0 252849 -409.3652 -409.3652 1.4789335e-07 3.1623303e-06 -4.0709612e-06 1.3523109e-06 -409.3652 0 Loop time of 37.251 on 1 procs for 769 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 = -409.36455942 -409.365203127 -409.365203127 Force two-norm initial, final = 0.542241 4.57301e-09 Force max component initial, final = 0.395767 3.46219e-09 Final line search alpha, max atom move = 1 3.46219e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.761 | 34.761 | 34.761 | 0.0 | 93.32 Neigh | 0.51006 | 0.51006 | 0.51006 | 0.0 | 1.37 Comm | 0.53637 | 0.53637 | 0.53637 | 0.0 | 1.44 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.00 Other | | 1.441 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252849 -409.33388 -409.33388 60.406518 -221.95694 113.60548 289.57102 -409.33388 0 252900 -409.33413 -409.33413 1.827397 0.19160655 2.1983031 3.0922815 -409.33413 0 253000 -409.33413 -409.33413 -0.72582237 -0.3258806 -1.8002429 -0.051343591 -409.33413 0 253100 -409.33413 -409.33413 -0.58885832 -0.68064566 -0.54473599 -0.54119332 -409.33413 0 253200 -409.33413 -409.33413 -0.079608264 -0.10453704 -0.097587579 -0.03670017 -409.33413 0 253300 -409.33413 -409.33413 -0.0020733823 -0.0086112222 0.0049764089 -0.0025853335 -409.33413 0 253400 -409.33413 -409.33413 -2.2712288e-05 0.00044280328 -0.00068244074 0.0001715006 -409.33413 0 253500 -409.33413 -409.33413 1.3305753e-06 -5.5832196e-06 1.5428502e-05 -5.8535564e-06 -409.33413 0 253600 -409.33413 -409.33413 7.6319131e-09 1.4957845e-08 -2.229743e-08 3.0235324e-08 -409.33413 0 253663 -409.33413 -409.33413 1.4577315e-08 2.1732403e-08 -5.8821366e-08 8.0820907e-08 -409.33413 0 Loop time of 38.5997 on 1 procs for 814 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 = -409.333876618 -409.334131987 -409.334131987 Force two-norm initial, final = 0.335107 8.79087e-11 Force max component initial, final = 0.246291 6.87385e-11 Final line search alpha, max atom move = 1 6.87385e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.473 | 36.473 | 36.473 | 0.0 | 94.49 Neigh | 0.2374 | 0.2374 | 0.2374 | 0.0 | 0.62 Comm | 0.65481 | 0.65481 | 0.65481 | 0.0 | 1.70 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.232 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 253663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253663 -409.32344 -409.32344 22.368453 -74.349345 38.368481 103.08622 -409.32344 0 253700 -409.32347 -409.32347 -6.5663636 -11.99338 0.24938194 -7.9550927 -409.32347 0 253800 -409.32347 -409.32347 2.1145121 0.91995815 0.52485492 4.8987232 -409.32347 0 253900 -409.32347 -409.32347 0.99696971 1.7708399 -0.0075247929 1.227594 -409.32347 0 254000 -409.32347 -409.32347 0.11748934 0.32322442 0.019119588 0.010124017 -409.32347 0 254098 -409.32347 -409.32347 -0.011659235 0.021870203 -0.041539885 -0.015308021 -409.32347 0 Loop time of 19.7691 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.323436384 -409.323474084 -409.323474084 Force two-norm initial, final = 0.117186 4.21108e-05 Force max component initial, final = 0.0876832 3.53331e-05 Final line search alpha, max atom move = 1 3.53331e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 94.21 Neigh | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.60 Comm | 0.25771 | 0.25771 | 0.25771 | 0.0 | 1.30 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.01 Other | | 0.7676 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254098 -409.33377 -409.33377 -20.159653 74.68643 -36.937291 -98.228097 -409.33377 0 254100 -409.33377 -409.33377 -23.949465 -39.989222 -18.565434 -13.293739 -409.33377 0 254200 -409.3338 -409.3338 -0.064551526 -0.63693597 -0.93361547 1.3768969 -409.3338 0 254300 -409.3338 -409.3338 0.11316615 -0.062785765 0.12028104 0.28200318 -409.3338 0 254400 -409.3338 -409.3338 0.0069652262 -0.0074048787 0.0036718152 0.024628742 -409.3338 0 254471 -409.3338 -409.3338 0.00022389481 -0.013649824 0.0020962349 0.012225273 -409.3338 0 Loop time of 16.9623 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 = -409.333767672 -409.333803621 -409.333803621 Force two-norm initial, final = 0.11376 1.59014e-05 Force max component initial, final = 0.0835526 1.16099e-05 Final line search alpha, max atom move = 1 1.16099e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.851 | 15.851 | 15.851 | 0.0 | 93.45 Neigh | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.67 Comm | 0.27153 | 0.27153 | 0.27153 | 0.0 | 1.60 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.00 Other | | 0.7246 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254471 -409.36431 -409.36431 -56.809973 220.45042 -109.7475 -281.13284 -409.36431 0 254500 -409.36454 -409.36454 27.319805 -15.660261 75.322634 22.297043 -409.36454 0 254600 -409.36456 -409.36456 0.074912476 3.656455 -1.5221094 -1.9096082 -409.36456 0 254700 -409.36456 -409.36456 0.62481071 1.5410892 -1.522229 1.8555719 -409.36456 0 254800 -409.36456 -409.36456 0.15316713 0.66794124 -0.32997055 0.1215307 -409.36456 0 254900 -409.36456 -409.36456 -0.0028924893 0.089284127 -0.27839174 0.18043014 -409.36456 0 254937 -409.36456 -409.36456 -7.4927219e-05 -0.0017076903 -0.0020690613 0.00355197 -409.36456 0 Loop time of 21.5003 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 = -409.364311888 -409.364559573 -409.364559573 Force two-norm initial, final = 0.327756 7.27798e-06 Force max component initial, final = 0.239127 3.02137e-06 Final line search alpha, max atom move = 1 3.02137e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.947 | 19.947 | 19.947 | 0.0 | 92.77 Neigh | 0.4104 | 0.4104 | 0.4104 | 0.0 | 1.91 Comm | 0.32936 | 0.32936 | 0.32936 | 0.0 | 1.53 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.10 Other | | 0.7919 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 254937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254937 -409.41327 -409.41327 -93.433875 354.33126 -182.19571 -452.43717 -409.41327 0 255000 -409.41387 -409.41387 -7.6989093 5.2171957 -16.408969 -11.904955 -409.41387 0 255100 -409.41389 -409.41389 -0.29508417 -1.2370098 3.7710983 -3.4193409 -409.41389 0 255200 -409.41389 -409.41389 -0.2611188 -0.22393088 0.46515085 -1.0245764 -409.41389 0 255300 -409.41389 -409.41389 -0.072207964 -0.045189704 -0.11271868 -0.058715508 -409.41389 0 255400 -409.41389 -409.41389 -0.0001537586 -0.0017721005 0.00010898052 0.0012018441 -409.41389 0 255500 -409.41389 -409.41389 -0.00010094041 -7.351621e-05 -0.00011393197 -0.00011537306 -409.41389 0 255600 -409.41389 -409.41389 4.3240931e-08 8.4321928e-08 6.2783698e-08 -1.7382832e-08 -409.41389 0 255700 -409.41389 -409.41389 2.5469192e-09 4.9097226e-09 2.3760272e-09 3.550079e-10 -409.41389 0 255748 -409.41389 -409.41389 -9.5328001e-09 -1.181811e-08 -1.0889349e-08 -5.8909413e-09 -409.41389 0 Loop time of 37.4124 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.41326663 -409.413892741 -409.413892741 Force two-norm initial, final = 0.527997 1.47506e-11 Force max component initial, final = 0.384816 1.00494e-11 Final line search alpha, max atom move = 1 1.00494e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.714 | 34.714 | 34.714 | 0.0 | 92.79 Neigh | 0.75109 | 0.75109 | 0.75109 | 0.0 | 2.01 Comm | 0.65279 | 0.65279 | 0.65279 | 0.0 | 1.74 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.06 Other | | 1.272 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 255748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255748 -409.47756 -409.47756 -120.6 474.33806 -249.2686 -586.86946 -409.47756 0 255800 -409.47859 -409.47859 -3.4249678 2.9963768 -8.4613772 -4.809903 -409.47859 0 255900 -409.47863 -409.47863 2.3150348 -1.2055932 5.8829744 2.2677233 -409.47863 0 256000 -409.47863 -409.47863 0.08355719 0.11558191 -0.074995297 0.21008495 -409.47863 0 256100 -409.47863 -409.47863 0.030224849 0.0098216244 0.033767941 0.047084981 -409.47863 0 256200 -409.47863 -409.47863 7.2867845e-06 -2.9099023e-05 4.0566862e-05 1.0392515e-05 -409.47863 0 256300 -409.47863 -409.47863 3.19687e-08 3.2394405e-08 2.7775667e-09 6.0734128e-08 -409.47863 0 256393 -409.47863 -409.47863 -2.1246447e-09 -4.1257787e-10 7.361622e-09 -1.3322978e-08 -409.47863 0 Loop time of 29.6516 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 = -409.477558433 -409.478631911 -409.478631911 Force two-norm initial, final = 0.695455 1.43706e-11 Force max component initial, final = 0.499117 1.13319e-11 Final line search alpha, max atom move = 1 1.13319e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.667 | 27.667 | 27.667 | 0.0 | 93.31 Neigh | 0.49997 | 0.49997 | 0.49997 | 0.0 | 1.69 Comm | 0.40649 | 0.40649 | 0.40649 | 0.0 | 1.37 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.07 Other | | 1.056 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 256393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256393 -409.55265 -409.55265 -142.38196 566.67872 -311.60731 -682.21729 -409.55265 0 256400 -409.55364 -409.55364 48.968319 37.841764 82.515432 26.54776 -409.55364 0 256500 -409.55412 -409.55412 9.3293502 0.38591662 25.189252 2.4128821 -409.55412 0 256600 -409.55412 -409.55412 -0.03675441 -0.25752182 -0.85068893 0.99794752 -409.55412 0 256700 -409.55412 -409.55412 0.19585933 0.66909775 -0.12540473 0.043884971 -409.55412 0 256800 -409.55412 -409.55412 -0.04913161 -0.065877521 -0.052389666 -0.029127645 -409.55412 0 256900 -409.55412 -409.55412 1.2652283e-05 1.6760086e-05 1.6488456e-05 4.7083073e-06 -409.55412 0 257000 -409.55412 -409.55412 -4.6429313e-07 -9.4414944e-07 -4.0414892e-07 -4.4581026e-08 -409.55412 0 257100 -409.55412 -409.55412 -6.9766669e-09 6.298888e-08 -5.7073182e-08 -2.6845699e-08 -409.55412 0 257200 -409.55412 -409.55412 2.447458e-08 3.1189374e-08 3.3155275e-08 9.0790902e-09 -409.55412 0 257300 -409.55412 -409.55412 1.3683977e-09 -9.9151154e-11 4.147134e-09 5.7210332e-11 -409.55412 0 257347 -409.55412 -409.55412 -1.1168919e-09 -1.6618738e-09 -6.0510859e-10 -1.0836932e-09 -409.55412 0 Loop time of 43.7829 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 = -409.552649736 -409.554124761 -409.554124761 Force two-norm initial, final = 0.821694 2.5958e-12 Force max component initial, final = 0.580149 1.41268e-12 Final line search alpha, max atom move = 1 1.41268e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.159 | 41.159 | 41.159 | 0.0 | 94.01 Neigh | 0.69531 | 0.69531 | 0.69531 | 0.0 | 1.59 Comm | 0.47527 | 0.47527 | 0.47527 | 0.0 | 1.09 Output | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.05 Modify | 0.022622 | 0.022622 | 0.022622 | 0.0 | 0.05 Other | | 1.41 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257347 -409.63243 -409.63243 -148.34696 639.7894 -365.78911 -719.04117 -409.63243 0 257400 -409.63403 -409.63403 5.7785983 18.134588 7.3708265 -8.1696199 -409.63403 0 257500 -409.63411 -409.63411 1.4392993 2.7479628 1.5828536 -0.01291849 -409.63411 0 257600 -409.63411 -409.63411 -0.15790693 1.668347 -1.8994849 -0.24258282 -409.63411 0 257700 -409.63411 -409.63411 2.3183524 2.8106111 1.4485349 2.6959111 -409.63411 0 257800 -409.63411 -409.63411 -0.0013021084 0.017628518 -0.029476496 0.0079416523 -409.63411 0 257900 -409.63411 -409.63411 0.00011876875 0.00098941615 0.00064232875 -0.0012754386 -409.63411 0 257983 -409.63411 -409.63411 1.0021271e-05 9.9641426e-06 1.4655601e-05 5.44407e-06 -409.63411 0 Loop time of 29.6338 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 = -409.632430067 -409.634108055 -409.634108055 Force two-norm initial, final = 0.898212 2.4544e-08 Force max component initial, final = 0.61139 1.24624e-08 Final line search alpha, max atom move = 1 1.24624e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.315 | 27.315 | 27.315 | 0.0 | 92.18 Neigh | 0.87461 | 0.87461 | 0.87461 | 0.0 | 2.95 Comm | 0.36751 | 0.36751 | 0.36751 | 0.0 | 1.24 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.14 Other | | 1.034 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 257983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257983 -409.70912 -409.70912 -142.06698 665.76555 -408.21264 -683.75384 -409.70912 0 258000 -409.71044 -409.71044 25.065907 -36.847465 161.94715 -49.90196 -409.71044 0 258100 -409.71069 -409.71069 8.2487987 15.747394 4.9957864 4.0032156 -409.71069 0 258200 -409.7107 -409.7107 0.27345219 1.3045725 0.13910713 -0.62332307 -409.7107 0 258300 -409.7107 -409.7107 -0.15300385 0.6835836 0.00089533665 -1.1434905 -409.7107 0 258400 -409.7107 -409.7107 1.1905884e-05 -9.2958298e-06 6.3776611e-06 3.863582e-05 -409.7107 0 258500 -409.7107 -409.7107 -2.3938801e-06 -2.3050961e-06 -2.171804e-06 -2.7047401e-06 -409.7107 0 258511 -409.7107 -409.7107 -5.2715075e-08 1.4314405e-06 8.7454901e-07 -2.4641348e-06 -409.7107 0 Loop time of 24.55 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 = -409.709116175 -409.710701751 -409.710701751 Force two-norm initial, final = 0.903184 2.55884e-09 Force max component initial, final = 0.581315 2.09522e-09 Final line search alpha, max atom move = 1 2.09522e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.623 | 22.623 | 22.623 | 0.0 | 92.15 Neigh | 0.68237 | 0.68237 | 0.68237 | 0.0 | 2.78 Comm | 0.33808 | 0.33808 | 0.33808 | 0.0 | 1.38 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.01 Other | | 0.9046 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 258511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258511 -409.77362 -409.77362 -115.70202 652.55993 -430.98369 -568.68231 -409.77362 0 258600 -409.77476 -409.77476 -3.4997616 -28.588758 0.810864 17.278609 -409.77476 0 258700 -409.77479 -409.77479 1.2039895 2.2552779 0.13718757 1.219503 -409.77479 0 258800 -409.77479 -409.77479 0.13045782 0.17336839 -0.32458316 0.54258822 -409.77479 0 258900 -409.77479 -409.77479 0.058778202 0.11518488 0.039626101 0.021523622 -409.77479 0 258952 -409.77479 -409.77479 0.025338392 0.032837205 0.017096066 0.026081905 -409.77479 0 Loop time of 21.3847 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773620311 -409.774787966 -409.774787966 Force two-norm initial, final = 0.837727 3.93269e-05 Force max component initial, final = 0.55473 2.79018e-05 Final line search alpha, max atom move = 1 2.79018e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.96 | 18.96 | 18.96 | 0.0 | 88.66 Neigh | 1.3952 | 1.3952 | 1.3952 | 0.0 | 6.52 Comm | 0.32887 | 0.32887 | 0.32887 | 0.0 | 1.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.021284 | 0.021284 | 0.021284 | 0.0 | 0.10 Other | | 0.6794 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 121 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258952 -409.81622 -409.81622 -80.198575 584.71357 -445.38744 -379.92185 -409.81622 0 259000 -409.81678 -409.81678 -51.595974 -26.682859 -31.366067 -96.738995 -409.81678 0 259100 -409.81681 -409.81681 0.20950886 2.5224572 -0.27140856 -1.622522 -409.81681 0 259200 -409.81681 -409.81681 -0.97148549 0.84784579 -2.3807289 -1.3815734 -409.81681 0 259300 -409.81681 -409.81681 -0.013353351 -0.10387142 -0.14446648 0.20827785 -409.81681 0 259400 -409.81681 -409.81681 0.038198753 0.040153113 0.089569049 -0.015125902 -409.81681 0 259500 -409.81681 -409.81681 2.7415589e-05 -3.0176042e-05 6.9759915e-05 4.2662894e-05 -409.81681 0 259516 -409.81681 -409.81681 6.7383635e-06 2.5009678e-05 8.2335302e-06 -1.3028118e-05 -409.81681 0 Loop time of 26.0111 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 = -409.81621563 -409.816810513 -409.816810513 Force two-norm initial, final = 0.711594 3.57207e-08 Force max component initial, final = 0.497009 2.125e-08 Final line search alpha, max atom move = 1 2.125e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.344 | 24.344 | 24.344 | 0.0 | 93.59 Neigh | 0.35033 | 0.35033 | 0.35033 | 0.0 | 1.35 Comm | 0.35141 | 0.35141 | 0.35141 | 0.0 | 1.35 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.00 Other | | 0.9634 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 259516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259516 -409.82801 -409.82801 -20.049089 477.92786 -433.38431 -104.69081 -409.82801 0 259600 -409.82816 -409.82816 -0.055187729 0.60672678 -3.4679121 2.6956222 -409.82816 0 259700 -409.82817 -409.82817 0.59012341 1.0087873 -0.076152605 0.83773552 -409.82817 0 259800 -409.82817 -409.82817 0.030349639 0.045725826 0.053361558 -0.0080384655 -409.82817 0 259900 -409.82817 -409.82817 -0.00030936377 -0.00016263767 -0.0003589713 -0.00040648234 -409.82817 0 260000 -409.82817 -409.82817 -6.802293e-08 3.6470684e-06 -4.2881985e-06 4.3706135e-07 -409.82817 0 260044 -409.82817 -409.82817 1.1840922e-08 4.1546948e-08 3.9402698e-08 -4.5426879e-08 -409.82817 0 Loop time of 24.0872 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 = -409.828007732 -409.828166227 -409.828166227 Force two-norm initial, final = 0.556871 1.19125e-10 Force max component initial, final = 0.406215 3.86116e-11 Final line search alpha, max atom move = 1 3.86116e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.552 | 22.552 | 22.552 | 0.0 | 93.63 Neigh | 0.1826 | 0.1826 | 0.1826 | 0.0 | 0.76 Comm | 0.31234 | 0.31234 | 0.31234 | 0.0 | 1.30 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 1.038 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260044 -409.80266 -409.80266 48.35803 325.82241 -404.024 223.27568 -409.80266 0 260100 -409.80289 -409.80289 12.258224 23.496706 26.935873 -13.657907 -409.80289 0 260200 -409.8029 -409.8029 -4.4128458 -3.0483981 -4.7229755 -5.4671638 -409.8029 0 260300 -409.8029 -409.8029 -1.5284019 -1.4633181 -1.991697 -1.1301907 -409.8029 0 260400 -409.8029 -409.8029 -0.011910877 0.18318188 -0.26334998 0.044435475 -409.8029 0 260500 -409.8029 -409.8029 -0.0027654375 -0.0026218283 -0.0031416627 -0.0025328214 -409.8029 0 260600 -409.8029 -409.8029 -3.8089695e-05 -4.8484844e-05 -2.6255266e-05 -3.9528976e-05 -409.8029 0 260700 -409.8029 -409.8029 -3.4415086e-06 -2.8937348e-06 -2.851797e-07 -7.1456112e-06 -409.8029 0 260800 -409.8029 -409.8029 5.2975533e-09 -2.106009e-08 1.9023639e-08 1.7929111e-08 -409.8029 0 260864 -409.8029 -409.8029 8.2349534e-09 7.700644e-09 9.9196576e-09 7.0845587e-09 -409.8029 0 Loop time of 37.4531 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 = -409.802656789 -409.802900524 -409.802900524 Force two-norm initial, final = 0.485261 1.27806e-11 Force max component initial, final = 0.343395 8.43319e-12 Final line search alpha, max atom move = 1 8.43319e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.146 | 35.146 | 35.146 | 0.0 | 93.84 Neigh | 0.35782 | 0.35782 | 0.35782 | 0.0 | 0.96 Comm | 0.5479 | 0.5479 | 0.5479 | 0.0 | 1.46 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0019212 | 0.0019212 | 0.0019212 | 0.0 | 0.01 Other | | 1.399 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 260864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260864 -409.73807 -409.73807 122.1701 148.34232 -359.00276 577.17073 -409.73807 0 260900 -409.73907 -409.73907 3.0673109 -2.0761378 11.143811 0.13425944 -409.73907 0 261000 -409.73914 -409.73914 -6.1913224 0.10570674 -6.2531682 -12.426506 -409.73914 0 261100 -409.73914 -409.73914 -0.088810242 0.048226061 0.055702663 -0.37035945 -409.73914 0 261200 -409.73914 -409.73914 0.075442234 0.055196076 0.14050105 0.030629571 -409.73914 0 261300 -409.73914 -409.73914 0.00026095464 0.00037146099 0.00019925326 0.00021214966 -409.73914 0 261400 -409.73914 -409.73914 1.9407218e-08 6.919624e-07 -5.5550336e-07 -7.8237385e-08 -409.73914 0 261500 -409.73914 -409.73914 -1.9485146e-09 6.1181177e-09 4.4425487e-09 -1.640621e-08 -409.73914 0 261563 -409.73914 -409.73914 -2.62592e-08 -1.2290875e-08 -4.0977536e-08 -2.550919e-08 -409.73914 0 Loop time of 32.2573 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 = -409.738065359 -409.739138978 -409.739138978 Force two-norm initial, final = 0.614451 4.27104e-11 Force max component initial, final = 0.490578 3.48386e-11 Final line search alpha, max atom move = 1 3.48386e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.975 | 29.975 | 29.975 | 0.0 | 92.93 Neigh | 0.46299 | 0.46299 | 0.46299 | 0.0 | 1.44 Comm | 0.45211 | 0.45211 | 0.45211 | 0.0 | 1.40 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.01 Other | | 1.365 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 261563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261563 -409.63697 -409.63697 192.04962 -45.910897 -302.87761 924.93737 -409.63697 0 261600 -409.63938 -409.63938 -19.066551 -20.814809 -29.471578 -6.9132665 -409.63938 0 261700 -409.63953 -409.63953 -5.228506 -15.771934 5.266161 -5.179745 -409.63953 0 261800 -409.63953 -409.63953 2.2096135 0.68194476 5.1846921 0.76220356 -409.63953 0 261900 -409.63953 -409.63953 0.31805634 0.21685622 0.73159686 0.0057159537 -409.63953 0 262000 -409.63953 -409.63953 0.34733602 0.25762673 0.57206984 0.2123115 -409.63953 0 262100 -409.63953 -409.63953 -0.034358814 -0.050651177 -0.040937029 -0.011488238 -409.63953 0 262200 -409.63953 -409.63953 0.00030143147 -0.00023812854 -3.5998001e-05 0.0011784209 -409.63953 0 262300 -409.63953 -409.63953 8.9416209e-08 -6.2323745e-06 -4.2227183e-06 1.0723341e-05 -409.63953 0 262312 -409.63953 -409.63953 1.6052541e-06 1.9891015e-06 1.9682498e-06 8.584109e-07 -409.63953 0 Loop time of 34.6021 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 = -409.63696806 -409.639533257 -409.639533257 Force two-norm initial, final = 0.868722 3.03178e-09 Force max component initial, final = 0.786242 1.69118e-09 Final line search alpha, max atom move = 1 1.69118e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.023 | 32.023 | 32.023 | 0.0 | 92.55 Neigh | 0.71081 | 0.71081 | 0.71081 | 0.0 | 2.05 Comm | 0.5686 | 0.5686 | 0.5686 | 0.0 | 1.64 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.06 Other | | 1.278 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262312 -409.50642 -409.50642 249.70996 -220.20363 -241.542 1210.8755 -409.50642 0 262400 -409.51065 -409.51065 6.5339005 5.3943953 5.2575392 8.9497671 -409.51065 0 262500 -409.51071 -409.51071 4.2823429 2.3358386 2.7292109 7.7819791 -409.51071 0 262600 -409.51071 -409.51071 -0.10510584 -0.37737074 1.5034459 -1.4413927 -409.51071 0 262699 -409.51071 -409.51071 -0.002204101 0.0085770406 -0.020344131 0.0051547878 -409.51071 0 Loop time of 18.4586 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 = -409.506423735 -409.510706987 -409.510706987 Force two-norm initial, final = 1.11992 2.49132e-05 Force max component initial, final = 1.02946 1.73003e-05 Final line search alpha, max atom move = 1 1.73003e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.572 | 16.572 | 16.572 | 0.0 | 89.78 Neigh | 0.90258 | 0.90258 | 0.90258 | 0.0 | 4.89 Comm | 0.31052 | 0.31052 | 0.31052 | 0.0 | 1.68 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.6722 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 262699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262699 -409.35588 -409.35588 292.13423 -369.1715 -185.21913 1430.7933 -409.35588 0 262700 -409.3563 -409.3563 -213.56539 -225.78771 -159.49227 -255.41618 -409.3563 0 262800 -409.3616 -409.3616 5.8353843 9.8187882 12.141412 -4.4540478 -409.3616 0 262900 -409.36163 -409.36163 0.64052845 0.8225904 1.3416305 -0.24263553 -409.36163 0 263000 -409.36164 -409.36164 1.9086081 1.9595751 0.88325047 2.8829987 -409.36164 0 263100 -409.36164 -409.36164 0.16608697 -0.17041357 -0.074756961 0.74343143 -409.36164 0 263200 -409.36164 -409.36164 0.10240374 0.28482862 0.028840475 -0.0064578776 -409.36164 0 263300 -409.36164 -409.36164 0.3662266 0.40821193 -0.021223782 0.71169166 -409.36164 0 263400 -409.36164 -409.36164 0.051588265 -0.10209909 -0.0095349969 0.26639889 -409.36164 0 263500 -409.36164 -409.36164 -0.0060371442 -0.0037445989 -0.0079812697 -0.006385564 -409.36164 0 263538 -409.36164 -409.36164 -0.0024988885 -0.0031257882 -0.0020686886 -0.0023021887 -409.36164 0 Loop time of 38.9296 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.355876423 -409.361635451 -409.361635451 Force two-norm initial, final = 1.328 5.50933e-06 Force max component initial, final = 1.21667 2.65921e-06 Final line search alpha, max atom move = 1 2.65921e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.959 | 35.959 | 35.959 | 0.0 | 92.37 Neigh | 0.87694 | 0.87694 | 0.87694 | 0.0 | 2.25 Comm | 0.58496 | 0.58496 | 0.58496 | 0.0 | 1.50 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.06 Other | | 1.486 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 263538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263538 -409.1955 -409.1955 314.36127 -477.89131 -135.54867 1556.5238 -409.1955 0 263600 -409.20194 -409.20194 -73.302943 -144.04772 -49.768605 -26.092504 -409.20194 0 263700 -409.20211 -409.20211 -2.401937 -2.097611 -3.0888045 -2.0193954 -409.20211 0 263800 -409.20211 -409.20211 -0.99988435 -1.5419287 -0.79171209 -0.66601229 -409.20211 0 263900 -409.20211 -409.20211 0.0075898594 -0.064006389 -0.051407095 0.13818306 -409.20211 0 264000 -409.20211 -409.20211 4.5163897e-05 -2.7344913e-05 0.00010994373 5.2892874e-05 -409.20211 0 264100 -409.20211 -409.20211 2.1613114e-06 2.0429679e-06 2.1876782e-06 2.2532882e-06 -409.20211 0 264188 -409.20211 -409.20211 1.4368534e-07 3.7091078e-08 1.8190104e-07 2.1206389e-07 -409.20211 0 Loop time of 30.5203 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 = -409.195502736 -409.202110471 -409.202110471 Force two-norm initial, final = 1.45507 2.40594e-10 Force max component initial, final = 1.32389 1.80331e-10 Final line search alpha, max atom move = 1 1.80331e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.034 | 28.034 | 28.034 | 0.0 | 91.85 Neigh | 1.11 | 1.11 | 1.11 | 0.0 | 3.64 Comm | 0.30325 | 0.30325 | 0.30325 | 0.0 | 0.99 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.07 Other | | 1.051 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264188 -409.0346 -409.0346 320.23643 -539.25254 -93.599661 1593.5615 -409.0346 0 264200 -409.03996 -409.03996 32.033951 -217.18365 440.34527 -127.05977 -409.03996 0 264300 -409.04132 -409.04132 -6.0117468 -22.346772 -18.29926 22.610792 -409.04132 0 264400 -409.04133 -409.04133 -0.17698345 -1.3559538 -0.91723234 1.7422357 -409.04133 0 264500 -409.04133 -409.04133 -0.10520532 0.082812916 -0.24662536 -0.15180351 -409.04133 0 264600 -409.04133 -409.04133 -0.00053216898 0.037200603 -0.027715591 -0.011081519 -409.04133 0 264700 -409.04133 -409.04133 6.7077268e-06 0.00067132808 -0.0002657315 -0.00038547339 -409.04133 0 264800 -409.04133 -409.04133 -6.9970963e-09 2.5405212e-05 1.7076708e-05 -4.2502911e-05 -409.04133 0 264900 -409.04133 -409.04133 7.2198554e-08 3.6430953e-08 1.2358801e-07 5.6576695e-08 -409.04133 0 265000 -409.04133 -409.04133 -1.4177744e-09 6.7192407e-09 -1.5081705e-08 4.1091408e-09 -409.04133 0 265073 -409.04133 -409.04133 -1.3399997e-09 -2.1723564e-09 6.2625184e-10 -2.4738946e-09 -409.04133 0 Loop time of 40.9482 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.03460296 -409.041327674 -409.041327674 Force two-norm initial, final = 1.49867 3.72869e-12 Force max component initial, final = 1.35575 2.1043e-12 Final line search alpha, max atom move = 1 2.1043e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.026 | 38.026 | 38.026 | 0.0 | 92.86 Neigh | 0.83023 | 0.83023 | 0.83023 | 0.0 | 2.03 Comm | 0.55343 | 0.55343 | 0.55343 | 0.0 | 1.35 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 0.01 Other | | 1.536 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 265073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265073 -408.88103 -408.88103 306.6808 -562.31549 -62.183796 1544.5417 -408.88103 0 265100 -408.8867 -408.8867 -21.570009 -15.331037 -50.330663 0.9516728 -408.8867 0 265200 -408.8872 -408.8872 -10.934691 0.10355795 -10.642976 -22.264656 -408.8872 0 265300 -408.88721 -408.88721 -0.92355443 -0.95301313 -1.98106 0.16340982 -408.88721 0 265400 -408.88721 -408.88721 -0.093136924 -0.41592808 -0.21925716 0.35577447 -408.88721 0 265500 -408.88721 -408.88721 -0.011502029 0.018420708 0.055745633 -0.10867243 -408.88721 0 265600 -408.88721 -408.88721 -0.00092215012 0.0019312007 -0.0032438503 -0.0014538008 -408.88721 0 265647 -408.88721 -408.88721 -0.0021917207 -0.0068599659 -0.0028408943 0.0031256981 -408.88721 0 Loop time of 26.9633 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.881032438 -408.887211291 -408.887211291 Force two-norm initial, final = 1.46159 7.17853e-06 Force max component initial, final = 1.31441 5.84094e-06 Final line search alpha, max atom move = 1 5.84094e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.564 | 24.564 | 24.564 | 0.0 | 91.10 Neigh | 0.97521 | 0.97521 | 0.97521 | 0.0 | 3.62 Comm | 0.48048 | 0.48048 | 0.48048 | 0.0 | 1.78 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.01 Other | | 0.9415 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 265647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265647 -408.74092 -408.74092 283.63871 -541.85752 -37.646017 1430.4197 -408.74092 0 265700 -408.746 -408.746 -26.919719 19.829432 -66.257817 -34.330771 -408.746 0 265800 -408.74611 -408.74611 -3.1193352 -9.3590691 2.3556608 -2.3545974 -408.74611 0 265900 -408.74611 -408.74611 0.43749746 0.15808188 1.034855 0.11955556 -408.74611 0 266000 -408.74611 -408.74611 0.0013982308 0.066732707 -0.03002175 -0.032516265 -408.74611 0 266100 -408.74611 -408.74611 -5.3953367e-07 4.0950772e-06 -4.7221453e-06 -9.9153287e-07 -408.74611 0 266192 -408.74611 -408.74611 5.5672351e-09 -4.4105997e-08 1.0315142e-07 -4.2343718e-08 -408.74611 0 Loop time of 25.3723 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 = -408.740923496 -408.746108596 -408.746108596 Force two-norm initial, final = 1.35837 1.02673e-10 Force max component initial, final = 1.21763 8.78223e-11 Final line search alpha, max atom move = 1 8.78223e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.39 | 23.39 | 23.39 | 0.0 | 92.19 Neigh | 0.66629 | 0.66629 | 0.66629 | 0.0 | 2.63 Comm | 0.3485 | 0.3485 | 0.3485 | 0.0 | 1.37 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.09 Other | | 0.9453 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 266192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266192 -408.61885 -408.61885 247.95827 -493.90445 -21.549502 1259.3288 -408.61885 0 266200 -408.62186 -408.62186 -292.5799 -87.714671 -710.30978 -79.71524 -408.62186 0 266300 -408.6228 -408.6228 33.366133 30.861055 57.515346 11.721997 -408.6228 0 266400 -408.62281 -408.62281 -0.41343415 -0.33266563 -2.4200072 1.5123703 -408.62281 0 266500 -408.62281 -408.62281 -0.10473793 -0.18771404 0.13969985 -0.26619959 -408.62281 0 266600 -408.62281 -408.62281 0.077019077 0.098811869 0.025614026 0.10663134 -408.62281 0 266700 -408.62281 -408.62281 0.27392135 0.34093477 0.11784949 0.36297979 -408.62281 0 266800 -408.62281 -408.62281 0.0020117775 0.001012206 -0.0066401482 0.011663275 -408.62281 0 266900 -408.62281 -408.62281 0.0062663611 0.024578606 0.0065791405 -0.012358664 -408.62281 0 267000 -408.62281 -408.62281 -2.1013959e-05 -5.1221367e-05 1.8061328e-06 -1.3626643e-05 -408.62281 0 267046 -408.62281 -408.62281 1.4027707e-08 -2.3025941e-07 2.3874343e-07 3.3599096e-08 -408.62281 0 Loop time of 39.2418 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.618845891 -408.622809715 -408.622809715 Force two-norm initial, final = 1.20022 3.07558e-10 Force max component initial, final = 1.07227 2.03313e-10 Final line search alpha, max atom move = 1 2.03313e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.78 | 36.78 | 36.78 | 0.0 | 93.73 Neigh | 0.53158 | 0.53158 | 0.53158 | 0.0 | 1.35 Comm | 0.52538 | 0.52538 | 0.52538 | 0.0 | 1.34 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.05 Modify | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.01 Other | | 1.382 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 267046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267046 -408.5181 -408.5181 206.69658 -417.43021 -9.4320452 1046.952 -408.5181 0 267100 -408.52072 -408.52072 1.3119177 6.1356676 -55.878825 53.678911 -408.52072 0 267200 -408.52082 -408.52082 1.1087328 1.026195 1.2601958 1.0398075 -408.52082 0 267300 -408.52082 -408.52082 0.5141881 -0.55944489 0.94788332 1.1541259 -408.52082 0 267400 -408.52082 -408.52082 -0.0092927973 -0.047576032 0.037022603 -0.017324963 -408.52082 0 267500 -408.52082 -408.52082 0.001531355 0.0028812697 -0.0020305838 0.0037433792 -408.52082 0 267593 -408.52082 -408.52082 0.00013554175 -0.00068272278 0.00068354972 0.00040579831 -408.52082 0 Loop time of 25.5618 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 = -408.518104302 -408.520819674 -408.520819674 Force two-norm initial, final = 0.999532 1.41198e-06 Force max component initial, final = 0.891646 5.82229e-07 Final line search alpha, max atom move = 1 5.82229e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.641 | 23.641 | 23.641 | 0.0 | 92.49 Neigh | 0.7379 | 0.7379 | 0.7379 | 0.0 | 2.89 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 1.18 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.00 Other | | 0.8805 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9327 ave 9327 max 9327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72194 ave 72194 max 72194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72194 Ave neighs/atom = 622.362 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 : 267593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267593 -408.44097 -408.44097 156.71867 -327.25194 -4.9908597 802.39881 -408.44097 0 267600 -408.4421 -408.4421 194.79965 188.43879 -34.090962 430.05113 -408.4421 0 267700 -408.44256 -408.44256 4.2260478 2.6617596 6.5421142 3.4742697 -408.44256 0 267800 -408.44256 -408.44256 1.727721 -0.68791456 3.6075508 2.2635268 -408.44256 0 267900 -408.44256 -408.44256 1.071252 1.179643 1.8457844 0.18832849 -408.44256 0 268000 -408.44256 -408.44256 1.3977434 1.9644328 1.0704398 1.1583578 -408.44256 0 268100 -408.44256 -408.44256 0.0058702754 0.063063081 0.03847737 -0.083929624 -408.44256 0 268200 -408.44256 -408.44256 0.002245158 0.044519759 -0.029070723 -0.0087135621 -408.44256 0 268300 -408.44256 -408.44256 0.039706105 0.021729431 0.040174735 0.05721415 -408.44256 0 268400 -408.44256 -408.44256 9.2384508e-07 3.4941659e-05 -0.0001565312 0.00012436108 -408.44256 0 268500 -408.44256 -408.44256 3.1274835e-08 -1.8710198e-07 2.9360306e-07 -1.2676573e-08 -408.44256 0 268506 -408.44256 -408.44256 2.0596496e-08 1.7217518e-07 -1.1095816e-07 5.7246777e-10 -408.44256 0 Loop time of 41.8336 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.440966363 -408.442564534 -408.442564534 Force two-norm initial, final = 0.768386 1.91257e-10 Force max component initial, final = 0.683506 1.46704e-10 Final line search alpha, max atom move = 1 1.46704e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.078 | 39.078 | 39.078 | 0.0 | 93.41 Neigh | 0.56528 | 0.56528 | 0.56528 | 0.0 | 1.35 Comm | 0.61745 | 0.61745 | 0.61745 | 0.0 | 1.48 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 1.57 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 268506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268506 -408.38894 -408.38894 108.35892 -219.93519 -1.4205707 546.43251 -408.38894 0 268600 -408.38967 -408.38967 -9.4223109 0.78865593 -21.193819 -7.8617697 -408.38967 0 268700 -408.38968 -408.38968 1.6196965 0.74310647 2.5112036 1.6047795 -408.38968 0 268800 -408.38968 -408.38968 -0.19251712 -0.69535928 0.13507616 -0.017268254 -408.38968 0 268900 -408.38968 -408.38968 -0.0055471039 -0.32699369 0.34192872 -0.031576347 -408.38968 0 269000 -408.38968 -408.38968 0.0062070875 0.0048848222 0.0043314232 0.009405017 -408.38968 0 269100 -408.38968 -408.38968 2.4418207e-06 5.6283444e-05 6.8144513e-05 -0.0001171025 -408.38968 0 269200 -408.38968 -408.38968 2.7925496e-07 1.0086382e-07 3.8423992e-08 6.9847708e-07 -408.38968 0 269300 -408.38968 -408.38968 -2.3220191e-08 -2.99229e-08 -3.0763528e-08 -8.9741443e-09 -408.38968 0 269400 -408.38968 -408.38968 1.8036825e-08 -6.1427398e-09 5.7325044e-08 2.928172e-09 -408.38968 0 269420 -408.38968 -408.38968 3.3994706e-09 9.4696048e-09 2.6697171e-09 -1.94091e-09 -408.38968 0 Loop time of 41.8358 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 = -408.388939167 -408.389677652 -408.389677652 Force two-norm initial, final = 0.522222 1.0824e-11 Force max component initial, final = 0.465539 8.06921e-12 Final line search alpha, max atom move = 1 8.06921e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 93.80 Neigh | 0.44255 | 0.44255 | 0.44255 | 0.0 | 1.06 Comm | 0.64049 | 0.64049 | 0.64049 | 0.0 | 1.53 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.51 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 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 : 269420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269420 -408.3629 -408.3629 56.022589 -109.54423 2.433656 275.17834 -408.3629 0 269500 -408.3631 -408.3631 -1.5199001 -1.4560224 -1.0236775 -2.0800003 -408.3631 0 269600 -408.3631 -408.3631 -0.68318671 1.5571228 -2.2698175 -1.3368655 -408.3631 0 269700 -408.3631 -408.3631 0.23246049 0.62176602 -0.095890705 0.17150615 -408.3631 0 269800 -408.3631 -408.3631 0.37929906 0.423594 0.42924423 0.28505896 -408.3631 0 269900 -408.3631 -408.3631 -0.0016231834 -0.0026323185 -0.0021253004 -0.00011193135 -408.3631 0 270000 -408.3631 -408.3631 7.7362805e-06 4.6082561e-05 5.5900261e-05 -7.877398e-05 -408.3631 0 270082 -408.3631 -408.3631 -1.642517e-07 3.5061235e-06 -6.4949902e-07 -3.3493796e-06 -408.3631 0 Loop time of 30.3789 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 = -408.362903832 -408.363101972 -408.363101972 Force two-norm initial, final = 0.263101 4.21657e-09 Force max component initial, final = 0.234466 2.98768e-09 Final line search alpha, max atom move = 1 2.98768e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.439 | 28.439 | 28.439 | 0.0 | 93.61 Neigh | 0.4051 | 0.4051 | 0.4051 | 0.0 | 1.33 Comm | 0.39402 | 0.39402 | 0.39402 | 0.0 | 1.30 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 1.139 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 270082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270082 -408.3633 -408.3633 0.77332657 3.5128506 -0.59985381 -0.59301702 -408.3633 0 270100 -408.36331 -408.36331 -1.9198268 -3.5270786 0.63880125 -2.871203 -408.36331 0 270200 -408.36331 -408.36331 -0.18595947 0.66890302 -0.74054953 -0.48623191 -408.36331 0 270300 -408.36332 -408.36332 0.18257709 0.10340153 -0.20129092 0.64562065 -408.36332 0 270400 -408.36332 -408.36332 0.39068862 0.55406776 0.15211364 0.46588446 -408.36332 0 270500 -408.36332 -408.36332 -0.0053835537 0.01470997 -0.036599023 0.0057383922 -408.36332 0 270600 -408.36332 -408.36332 -2.088557e-06 -4.9463287e-07 6.6697721e-06 -1.244081e-05 -408.36332 0 270618 -408.36332 -408.36332 -4.8460307e-06 -3.7578297e-05 3.8154536e-05 -1.5114331e-05 -408.36332 0 Loop time of 24.315 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 = -408.363300874 -408.363315119 -408.363315119 Force two-norm initial, final = 0.0204844 1.4036e-07 Force max component initial, final = 0.00732616 3.25795e-08 Final line search alpha, max atom move = 1 3.25795e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.973 | 22.973 | 22.973 | 0.0 | 94.48 Neigh | 0.097539 | 0.097539 | 0.097539 | 0.0 | 0.40 Comm | 0.46732 | 0.46732 | 0.46732 | 0.0 | 1.92 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.01 Other | | 0.7752 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 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 : 270618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270618 -408.3901 -408.3901 -52.689063 114.17316 -0.6408719 -271.59947 -408.3901 0 270700 -408.3903 -408.3903 -8.0554201 -10.428615 -3.7821211 -9.9555244 -408.3903 0 270800 -408.3903 -408.3903 -0.023640533 -1.2594518 2.3595379 -1.1710077 -408.3903 0 270900 -408.3903 -408.3903 0.33237146 -0.051290936 0.61918439 0.42922093 -408.3903 0 271000 -408.3903 -408.3903 0.12147884 0.24728242 0.10978319 0.0073709295 -408.3903 0 271100 -408.3903 -408.3903 0.00016038211 0.0004944159 1.7230251e-05 -3.0499828e-05 -408.3903 0 271200 -408.3903 -408.3903 1.395661e-05 2.2870674e-06 2.1412803e-07 3.9368636e-05 -408.3903 0 271300 -408.3903 -408.3903 2.1285149e-07 2.2058398e-07 1.3826101e-07 2.7970949e-07 -408.3903 0 271326 -408.3903 -408.3903 -1.943268e-08 3.7789817e-08 2.2396551e-07 -3.2005336e-07 -408.3903 0 Loop time of 32.4403 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 = -408.390104419 -408.390303353 -408.390303353 Force two-norm initial, final = 0.261762 3.38103e-10 Force max component initial, final = 0.23143 2.72723e-10 Final line search alpha, max atom move = 1 2.72723e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.223 | 30.223 | 30.223 | 0.0 | 93.17 Neigh | 0.36154 | 0.36154 | 0.36154 | 0.0 | 1.11 Comm | 0.38262 | 0.38262 | 0.38262 | 0.0 | 1.18 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0016727 | 0.0016727 | 0.0016727 | 0.0 | 0.01 Other | | 1.471 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 30 Dangerous builds = 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 : 271326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271326 -408.44285 -408.44285 -104.63099 220.36549 0.66098259 -534.91943 -408.44285 0 271400 -408.44356 -408.44356 -8.6265317 17.92646 -23.596701 -20.209354 -408.44356 0 271500 -408.44358 -408.44358 -3.6187331 -5.6644364 -5.9355173 0.74375443 -408.44358 0 271600 -408.44358 -408.44358 0.90865279 -0.67741649 1.4810907 1.9222842 -408.44358 0 271700 -408.44358 -408.44358 -0.081786555 -0.044375392 0.15616774 -0.35715201 -408.44358 0 271800 -408.44358 -408.44358 0.019875822 -0.02370477 0.079679625 0.00365261 -408.44358 0 271900 -408.44358 -408.44358 -0.00063361656 -0.00038316071 -0.0047754493 0.0032577603 -408.44358 0 271989 -408.44358 -408.44358 -2.197622e-06 1.6446062e-05 1.0924712e-05 -3.396364e-05 -408.44358 0 Loop time of 30.5937 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.442846311 -408.443580937 -408.443580937 Force two-norm initial, final = 0.512854 4.23949e-08 Force max component initial, final = 0.45578 2.89401e-08 Final line search alpha, max atom move = 1 2.89401e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.349 | 28.349 | 28.349 | 0.0 | 92.66 Neigh | 0.64948 | 0.64948 | 0.64948 | 0.0 | 2.12 Comm | 0.55973 | 0.55973 | 0.55973 | 0.0 | 1.83 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0016179 | 0.0016179 | 0.0016179 | 0.0 | 0.01 Other | | 1.034 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 56 Dangerous builds = 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 : 271989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271989 -408.52062 -408.52062 -154.14864 314.98569 3.8514504 -781.28306 -408.52062 0 272000 -408.52183 -408.52183 48.291829 -37.208975 148.82676 33.257705 -408.52183 0 272100 -408.52218 -408.52218 30.931156 5.3123917 50.246013 37.235062 -408.52218 0 272200 -408.5222 -408.5222 1.0577008 2.0021775 -0.50985244 1.6807773 -408.5222 0 272300 -408.5222 -408.5222 -0.35586562 -0.8037461 0.060179942 -0.32403069 -408.5222 0 272400 -408.5222 -408.5222 0.01908063 0.026556213 0.0079704513 0.022715226 -408.5222 0 272500 -408.5222 -408.5222 -0.0015232191 0.0051802947 -0.0028577947 -0.0068921574 -408.5222 0 272600 -408.5222 -408.5222 -3.5396807e-05 -0.00011990634 4.6164727e-05 -3.2448809e-05 -408.5222 0 272700 -408.5222 -408.5222 2.9137742e-06 3.174373e-06 2.777969e-06 2.7889806e-06 -408.5222 0 272800 -408.5222 -408.5222 -1.8633446e-09 -5.548091e-09 2.5652674e-09 -2.6072102e-09 -408.5222 0 272852 -408.5222 -408.5222 -1.1673046e-09 -2.1068077e-09 -6.7876048e-10 -7.1634558e-10 -408.5222 0 Loop time of 39.8565 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 = -408.520624317 -408.522197034 -408.522197034 Force two-norm initial, final = 0.746689 3.12946e-12 Force max component initial, final = 0.665624 1.79443e-12 Final line search alpha, max atom move = 1 1.79443e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.266 | 37.266 | 37.266 | 0.0 | 93.50 Neigh | 0.68793 | 0.68793 | 0.68793 | 0.0 | 1.73 Comm | 0.5787 | 0.5787 | 0.5787 | 0.0 | 1.45 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.002486 | 0.002486 | 0.002486 | 0.0 | 0.01 Other | | 1.321 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 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 : 272852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272852 -408.62189 -408.62189 -200.51267 397.3912 9.1175028 -1008.0467 -408.62189 0 272900 -408.62438 -408.62438 30.090876 15.580568 46.859871 27.832187 -408.62438 0 273000 -408.62453 -408.62453 2.3922133 7.2255235 5.0876703 -5.136554 -408.62453 0 273100 -408.62453 -408.62453 1.2281515 0.36705417 0.73652805 2.5808724 -408.62453 0 273200 -408.62453 -408.62453 -0.028740657 -0.083120763 -1.230527 1.2274257 -408.62453 0 273300 -408.62453 -408.62453 -0.006642297 -0.0075843657 -0.0049388258 -0.0074036996 -408.62453 0 273400 -408.62453 -408.62453 -0.00038224584 0.0010212922 0.00063187521 -0.0027999049 -408.62453 0 273500 -408.62453 -408.62453 -4.2384274e-06 -6.8738546e-06 -8.4886208e-06 2.6471933e-06 -408.62453 0 273600 -408.62453 -408.62453 -3.0499718e-09 -1.8196417e-08 1.0269998e-07 -9.365348e-08 -408.62453 0 273699 -408.62453 -408.62453 1.0758314e-08 -4.5773337e-10 4.9603643e-10 3.2236638e-08 -408.62453 0 Loop time of 38.9484 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 = -408.621889458 -408.624534271 -408.624534271 Force two-norm initial, final = 0.960479 2.83007e-11 Force max component initial, final = 0.858684 2.74626e-11 Final line search alpha, max atom move = 1 2.74626e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.316 | 36.316 | 36.316 | 0.0 | 93.24 Neigh | 0.64427 | 0.64427 | 0.64427 | 0.0 | 1.65 Comm | 0.77013 | 0.77013 | 0.77013 | 0.0 | 1.98 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.01 Other | | 1.215 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71386 ave 71386 max 71386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71386 Ave neighs/atom = 615.397 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273699 -408.74436 -408.74436 -236.84601 465.31839 20.481307 -1196.3377 -408.74436 0 273700 -408.74467 -408.74467 158.81367 211.28747 87.290948 177.86259 -408.74467 0 273800 -408.74815 -408.74815 -21.591755 -18.346419 -50.960295 4.531448 -408.74815 0 273900 -408.74818 -408.74818 -0.51127556 -0.948154 1.1143296 -1.7000022 -408.74818 0 274000 -408.74818 -408.74818 -0.60724907 -0.15959547 -2.6421766 0.98002481 -408.74818 0 274100 -408.74818 -408.74818 0.0028115611 0.010533461 -0.020310365 0.018211587 -408.74818 0 274200 -408.74818 -408.74818 -3.5643792e-05 0.00075453403 -0.00085531671 -6.1486985e-06 -408.74818 0 274300 -408.74818 -408.74818 -2.854416e-05 4.360368e-05 -3.2431197e-05 -9.6804962e-05 -408.74818 0 274400 -408.74818 -408.74818 1.7586278e-06 2.3361392e-06 1.5707716e-06 1.3689726e-06 -408.74818 0 274500 -408.74818 -408.74818 1.8803241e-07 1.7825129e-07 1.7166583e-07 2.1418012e-07 -408.74818 0 274552 -408.74818 -408.74818 8.2097594e-09 -1.4436124e-08 2.0734405e-08 1.8330997e-08 -408.74818 0 Loop time of 39.52 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 = -408.744360609 -408.748182234 -408.748182234 Force two-norm initial, final = 1.1386 2.77669e-11 Force max component initial, final = 1.01887 1.76558e-11 Final line search alpha, max atom move = 1 1.76558e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.561 | 36.561 | 36.561 | 0.0 | 92.51 Neigh | 0.87525 | 0.87525 | 0.87525 | 0.0 | 2.21 Comm | 0.62371 | 0.62371 | 0.62371 | 0.0 | 1.58 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.11 Other | | 1.416 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274552 -408.88467 -408.88467 -267.05871 507.38219 36.282301 -1344.8406 -408.88467 0 274600 -408.88926 -408.88926 95.568857 11.233832 9.2504645 266.22227 -408.88926 0 274700 -408.88962 -408.88962 -6.615159 -4.4356982 5.0114983 -20.421277 -408.88962 0 274800 -408.88962 -408.88962 3.6464891 3.4394324 8.6919593 -1.1919245 -408.88962 0 274900 -408.88963 -408.88963 0.69759719 -0.29754076 1.2533889 1.1369435 -408.88963 0 275000 -408.88963 -408.88963 -0.007394456 0.032404986 0.027513223 -0.082101577 -408.88963 0 275100 -408.88963 -408.88963 -0.017473091 -0.028158921 -0.010600536 -0.013659817 -408.88963 0 275200 -408.88963 -408.88963 -0.0043718151 -0.002560213 -0.0013049001 -0.0092503323 -408.88963 0 275300 -408.88963 -408.88963 4.0301859e-05 0.0010853759 -0.00091292372 -5.154657e-05 -408.88963 0 275377 -408.88963 -408.88963 -1.9445593e-07 -1.0981864e-07 -1.0044e-07 -3.7310915e-07 -408.88963 0 Loop time of 38.5323 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 = -408.884669339 -408.889625823 -408.889625823 Force two-norm initial, final = 1.27616 4.1085e-10 Force max component initial, final = 1.14507 3.17733e-10 Final line search alpha, max atom move = 1 3.17733e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.344 | 35.344 | 35.344 | 0.0 | 91.73 Neigh | 1.1408 | 1.1408 | 1.1408 | 0.0 | 2.96 Comm | 0.70891 | 0.70891 | 0.70891 | 0.0 | 1.84 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.06 Other | | 1.315 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 275377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275377 -409.03815 -409.03815 -288.61663 523.30653 59.080491 -1448.2369 -409.03815 0 275400 -409.04308 -409.04308 -83.655127 -284.30192 -137.41618 170.75272 -409.04308 0 275500 -409.04397 -409.04397 21.305742 18.103628 -9.0505239 54.864122 -409.04397 0 275600 -409.04403 -409.04403 0.021074595 0.20357526 -0.50487991 0.36452843 -409.04403 0 275700 -409.04403 -409.04403 -0.37729968 0.81722392 1.6196009 -3.5687238 -409.04403 0 275800 -409.04403 -409.04403 -0.80572756 -0.51995835 -1.0581657 -0.83905865 -409.04403 0 275900 -409.04403 -409.04403 -0.22353708 -0.34932566 -0.50052899 0.1792434 -409.04403 0 275987 -409.04403 -409.04403 0.0053298247 0.0047003765 -0.010080091 0.021369189 -409.04403 0 Loop time of 28.7848 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 = -409.038154207 -409.044031203 -409.044031203 Force two-norm initial, final = 1.36855 4.64731e-05 Force max component initial, final = 1.23279 1.81934e-05 Final line search alpha, max atom move = 1 1.81934e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.157 | 26.157 | 26.157 | 0.0 | 90.87 Neigh | 1.1405 | 1.1405 | 1.1405 | 0.0 | 3.96 Comm | 0.48292 | 0.48292 | 0.48292 | 0.0 | 1.68 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 1.002 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 275987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275987 -409.19863 -409.19863 -299.78821 500.42399 88.424391 -1488.213 -409.19863 0 276000 -409.20348 -409.20348 -84.910347 207.02831 -196.59598 -265.16337 -409.20348 0 276100 -409.20494 -409.20494 23.390608 -34.989613 89.486129 15.675309 -409.20494 0 276200 -409.205 -409.205 -3.3681215 -13.024241 3.6549397 -0.73506328 -409.205 0 276300 -409.205 -409.205 0.011769518 -0.069333675 -0.12530572 0.22994795 -409.205 0 276400 -409.205 -409.205 0.033755544 0.042338386 0.02382095 0.035107297 -409.205 0 276500 -409.205 -409.205 -1.7623729e-05 3.0518023e-07 -7.1188112e-05 1.8011744e-05 -409.205 0 276526 -409.205 -409.205 2.0467703e-05 2.8472338e-05 1.0094838e-05 2.2835933e-05 -409.205 0 Loop time of 25.6263 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 = -409.19863162 -409.205000984 -409.205000984 Force two-norm initial, final = 1.39797 5.02995e-08 Force max component initial, final = 1.26647 2.42169e-08 Final line search alpha, max atom move = 1 2.42169e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.237 | 23.237 | 23.237 | 0.0 | 90.68 Neigh | 1.1256 | 1.1256 | 1.1256 | 0.0 | 4.39 Comm | 0.2763 | 0.2763 | 0.2763 | 0.0 | 1.08 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 0.9855 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 276526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276526 -409.35833 -409.35833 -292.51706 445.54421 127.93762 -1451.033 -409.35833 0 276600 -409.3643 -409.3643 -13.928682 -1.41512 -58.387707 18.016781 -409.3643 0 276700 -409.36458 -409.36458 -3.0515863 -6.909286 -3.1163221 0.87084917 -409.36458 0 276800 -409.36458 -409.36458 1.0270979 -0.71054132 2.3889589 1.4028762 -409.36458 0 276900 -409.36458 -409.36458 0.25145112 1.171073 -0.27583785 -0.14088175 -409.36458 0 277000 -409.36458 -409.36458 0.25520429 0.23696923 0.43996923 0.088674414 -409.36458 0 277100 -409.36458 -409.36458 -0.10065002 -0.29114145 -0.034542657 0.023734058 -409.36458 0 277200 -409.36458 -409.36458 0.033449276 -0.02247825 -0.060188673 0.18301475 -409.36458 0 277300 -409.36458 -409.36458 0.030190798 0.039557775 0.019110921 0.031903699 -409.36458 0 277327 -409.36458 -409.36458 -0.00032173636 4.4968763e-05 -0.00073421199 -0.00027596586 -409.36458 0 Loop time of 37.4434 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 = -409.358333563 -409.364581542 -409.364581542 Force two-norm initial, final = 1.3559 9.72754e-07 Force max component initial, final = 1.23449 6.24502e-07 Final line search alpha, max atom move = 1 6.24502e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.402 | 34.402 | 34.402 | 0.0 | 91.88 Neigh | 1.1626 | 1.1626 | 1.1626 | 0.0 | 3.10 Comm | 0.51955 | 0.51955 | 0.51955 | 0.0 | 1.39 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.01 Other | | 1.356 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277327 -409.5081 -409.5081 -273.65314 344.84589 175.58122 -1341.3865 -409.5081 0 277400 -409.51348 -409.51348 4.275194 17.102986 -116.12742 111.85002 -409.51348 0 277500 -409.51355 -409.51355 0.15258197 -4.699538 -1.2073317 6.3646156 -409.51355 0 277600 -409.51355 -409.51355 -0.61310601 -0.81899212 -0.11033731 -0.9099886 -409.51355 0 277700 -409.51355 -409.51355 0.013411906 -0.12862475 -0.23422777 0.40308824 -409.51355 0 277800 -409.51355 -409.51355 -4.2900936e-06 5.6422891e-07 -1.1693442e-06 -1.2265166e-05 -409.51355 0 277900 -409.51355 -409.51355 1.3071259e-06 6.4620856e-08 3.0883198e-06 7.6843707e-07 -409.51355 0 278000 -409.51355 -409.51355 -1.2022499e-09 5.2351262e-10 2.963487e-09 -7.0937491e-09 -409.51355 0 278100 -409.51355 -409.51355 -1.0426858e-09 -1.5850316e-09 -8.2185149e-10 -7.211744e-10 -409.51355 0 278170 -409.51355 -409.51355 -4.0110617e-09 -4.5230312e-10 -8.3958628e-09 -3.1850191e-09 -409.51355 0 Loop time of 39.077 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5081025 -409.513553902 -409.513553902 Force two-norm initial, final = 1.24413 7.85078e-12 Force max component initial, final = 1.1409 7.13934e-12 Final line search alpha, max atom move = 1 7.13934e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.22 | 36.22 | 36.22 | 0.0 | 92.69 Neigh | 0.96754 | 0.96754 | 0.96754 | 0.0 | 2.48 Comm | 0.47702 | 0.47702 | 0.47702 | 0.0 | 1.22 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.01 Other | | 1.409 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 278170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278170 -409.63805 -409.63805 -235.75984 207.9988 230.86879 -1146.1471 -409.63805 0 278200 -409.6417 -409.6417 -82.40222 2.383416 -123.91889 -125.67119 -409.6417 0 278300 -409.64211 -409.64211 -1.2163361 -17.872954 -4.5510699 18.775016 -409.64211 0 278400 -409.64212 -409.64212 -0.27892514 -2.923033 0.70645944 1.3797981 -409.64212 0 278500 -409.64213 -409.64213 -1.0245146 -0.5016571 -0.7427659 -1.8291207 -409.64213 0 278600 -409.64213 -409.64213 0.055889907 0.13954245 -0.095429895 0.12355717 -409.64213 0 278700 -409.64213 -409.64213 0.00043039372 2.6593386e-05 0.00027406042 0.00099052735 -409.64213 0 278800 -409.64213 -409.64213 0.00021677682 -0.0014062485 0.00089735562 0.0011592233 -409.64213 0 278900 -409.64213 -409.64213 6.6141476e-08 -1.4181742e-06 -1.6022937e-06 3.2188924e-06 -409.64213 0 278948 -409.64213 -409.64213 1.518593e-08 4.1669445e-08 -1.9799793e-08 2.3688139e-08 -409.64213 0 Loop time of 36.2258 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638052769 -409.642125744 -409.642125744 Force two-norm initial, final = 1.05946 7.25663e-11 Force max component initial, final = 0.974614 3.54208e-11 Final line search alpha, max atom move = 1 3.54208e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.368 | 33.368 | 33.368 | 0.0 | 92.11 Neigh | 1.0768 | 1.0768 | 1.0768 | 0.0 | 2.97 Comm | 0.65455 | 0.65455 | 0.65455 | 0.0 | 1.81 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 1.124 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 278948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278948 -409.73888 -409.73888 -186.91968 36.793631 289.76293 -887.31561 -409.73888 0 279000 -409.74124 -409.74124 102.85545 132.32655 81.510046 94.729765 -409.74124 0 279100 -409.74133 -409.74133 0.86385936 -0.58224662 2.4607486 0.71307608 -409.74133 0 279200 -409.74133 -409.74133 0.068562571 0.36902398 -0.20379597 0.040459704 -409.74133 0 279300 -409.74133 -409.74133 0.2316166 0.37913318 0.046789585 0.26892703 -409.74133 0 279400 -409.74133 -409.74133 -0.000379459 -0.00052997762 -0.00054800117 -6.0398232e-05 -409.74133 0 279500 -409.74133 -409.74133 -1.4104611e-06 -1.8139478e-06 -1.1541793e-06 -1.2632562e-06 -409.74133 0 279600 -409.74133 -409.74133 -3.1497097e-09 2.0509135e-09 -2.6883523e-08 1.538348e-08 -409.74133 0 279648 -409.74133 -409.74133 1.1354375e-08 1.1699713e-08 1.6663919e-08 5.6994945e-09 -409.74133 0 Loop time of 32.5318 on 1 procs for 700 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 = -409.738875445 -409.741333058 -409.741333058 Force two-norm initial, final = 0.832132 2.20177e-11 Force max component initial, final = 0.754371 1.41636e-11 Final line search alpha, max atom move = 1 1.41636e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.236 | 30.236 | 30.236 | 0.0 | 92.94 Neigh | 0.62938 | 0.62938 | 0.62938 | 0.0 | 1.93 Comm | 0.38022 | 0.38022 | 0.38022 | 0.0 | 1.17 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.07 Other | | 1.264 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279648 -409.80355 -409.80355 -115.83529 -143.49454 349.89089 -553.90223 -409.80355 0 279700 -409.80453 -409.80453 -2.4259648 2.4874323 -23.813171 14.047845 -409.80453 0 279800 -409.80458 -409.80458 1.9539131 2.1475076 1.8305488 1.8836829 -409.80458 0 279900 -409.80458 -409.80458 0.34392588 1.4720966 -0.863063 0.42274398 -409.80458 0 280000 -409.80458 -409.80458 0.038748226 0.45876446 -0.93693107 0.59441129 -409.80458 0 280100 -409.80458 -409.80458 0.027174409 0.1261243 -0.098978802 0.054377726 -409.80458 0 280194 -409.80458 -409.80458 0.023601152 0.0096980164 0.063215041 -0.0021096031 -409.80458 0 Loop time of 25.9884 on 1 procs for 546 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 = -409.803548175 -409.804576419 -409.804576419 Force two-norm initial, final = 0.592139 5.58505e-05 Force max component initial, final = 0.470842 5.37219e-05 Final line search alpha, max atom move = 1 5.37219e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.214 | 24.214 | 24.214 | 0.0 | 93.17 Neigh | 0.65393 | 0.65393 | 0.65393 | 0.0 | 2.52 Comm | 0.27119 | 0.27119 | 0.27119 | 0.0 | 1.04 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.848 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280194 -409.82907 -409.82907 -49.211604 -329.38036 400.21117 -218.46561 -409.82907 0 280200 -409.82924 -409.82924 -24.687174 7.3634432 -46.661136 -34.763831 -409.82924 0 280300 -409.8293 -409.8293 4.5443062 5.2161696 14.90111 -6.4843613 -409.8293 0 280400 -409.8293 -409.8293 -2.1559031 -5.8895474 -2.6705092 2.0923474 -409.8293 0 280500 -409.8293 -409.8293 -0.6506897 -1.967826 -0.48900528 0.50476222 -409.8293 0 280600 -409.8293 -409.8293 0.58679945 -0.034164084 1.0213914 0.77317098 -409.8293 0 280700 -409.8293 -409.8293 -0.0021064082 0.019561467 -0.011397787 -0.014482904 -409.8293 0 280800 -409.8293 -409.8293 -2.5377184e-05 -0.00020685142 -4.6228988e-05 0.00017694886 -409.8293 0 280803 -409.8293 -409.8293 8.4630353e-06 -3.8950667e-05 1.5302157e-05 4.9037616e-05 -409.8293 0 Loop time of 29.138 on 1 procs for 609 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 = -409.829068159 -409.829303686 -409.829303686 Force two-norm initial, final = 0.482763 1.74647e-07 Force max component initial, final = 0.340166 4.30845e-08 Final line search alpha, max atom move = 1 4.30845e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.515 | 27.515 | 27.515 | 0.0 | 94.43 Neigh | 0.19084 | 0.19084 | 0.19084 | 0.0 | 0.65 Comm | 0.3996 | 0.3996 | 0.3996 | 0.0 | 1.37 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.08 Other | | 1.011 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280803 -409.8173 -409.8173 19.426476 -487.59322 436.15111 109.72154 -409.8173 0 280900 -409.81746 -409.81746 -2.8500932 -5.247023 -2.0172915 -1.2859652 -409.81746 0 281000 -409.81746 -409.81746 1.7505328 3.3434749 1.5427719 0.36535147 -409.81746 0 281100 -409.81746 -409.81746 0.063883697 -2.0210529 1.4082838 0.80442016 -409.81746 0 281200 -409.81746 -409.81746 -0.057003165 -0.10188917 -0.094696244 0.025575917 -409.81746 0 281300 -409.81746 -409.81746 -0.000283573 -0.0006698754 0.00065189189 -0.00083273549 -409.81746 0 281333 -409.81746 -409.81746 -0.00018929087 -0.0010758965 -0.0012092284 0.0017172522 -409.81746 0 Loop time of 24.3118 on 1 procs for 530 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 = -409.817295742 -409.81746003 -409.81746003 Force two-norm initial, final = 0.56524 2.31519e-06 Force max component initial, final = 0.414423 1.45952e-06 Final line search alpha, max atom move = 1 1.45952e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.841 | 22.841 | 22.841 | 0.0 | 93.95 Neigh | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.80 Comm | 0.36252 | 0.36252 | 0.36252 | 0.0 | 1.49 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.00 Other | | 0.9126 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281333 -409.77445 -409.77445 81.423275 -601.50196 454.64115 391.13064 -409.77445 0 281400 -409.77506 -409.77506 -5.4167922 -7.3509097 -5.3652478 -3.534219 -409.77506 0 281500 -409.77506 -409.77506 0.58869181 0.66241215 0.83745996 0.26620332 -409.77506 0 281600 -409.77507 -409.77507 0.53036559 0.66369783 0.10692 0.82047894 -409.77507 0 281700 -409.77507 -409.77507 0.46346568 -0.72562827 0.57628113 1.5397442 -409.77507 0 281800 -409.77507 -409.77507 -0.089709603 -0.23453329 -0.060525362 0.025929847 -409.77507 0 281900 -409.77507 -409.77507 -0.00091404261 -0.00093491003 -0.0015871222 -0.00022009561 -409.77507 0 282000 -409.77507 -409.77507 -5.681715e-05 -0.00011745194 -2.4520068e-05 -2.8479443e-05 -409.77507 0 282100 -409.77507 -409.77507 -7.0223492e-07 -8.2793698e-07 -8.5014635e-07 -4.2862142e-07 -409.77507 0 282106 -409.77507 -409.77507 4.0619147e-08 -2.9781759e-08 -3.0519691e-08 1.8215889e-07 -409.77507 0 Loop time of 35.3152 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 = -409.774448756 -409.775065181 -409.775065181 Force two-norm initial, final = 0.730654 3.77851e-10 Force max component initial, final = 0.511245 1.54814e-10 Final line search alpha, max atom move = 1 1.54814e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.209 | 33.209 | 33.209 | 0.0 | 94.04 Neigh | 0.36402 | 0.36402 | 0.36402 | 0.0 | 1.03 Comm | 0.55623 | 0.55623 | 0.55623 | 0.0 | 1.58 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.06 Other | | 1.163 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 282106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282106 -409.71132 -409.71132 119.57572 -8.808621 -201.95107 569.48686 -409.71132 0 282200 -409.71231 -409.71231 -9.8503132 -24.710115 -0.20951453 -4.6313107 -409.71231 0 282300 -409.71232 -409.71232 -0.22557612 -0.32659958 0.88187167 -1.2320004 -409.71232 0 282400 -409.71232 -409.71232 0.17274831 -0.11957546 0.0089576726 0.62886271 -409.71232 0 282500 -409.71232 -409.71232 0.00084182627 -0.0037345198 -0.13883762 0.14509762 -409.71232 0 282600 -409.71232 -409.71232 -0.00028489629 0.0011515656 -0.0013576988 -0.00064855571 -409.71232 0 282700 -409.71232 -409.71232 0.00010091284 -0.00010617323 -6.5381769e-05 0.00047429351 -409.71232 0 282800 -409.71232 -409.71232 -1.0314943e-05 -2.070316e-05 1.286998e-06 -1.1528668e-05 -409.71232 0 282900 -409.71232 -409.71232 1.2432639e-09 -4.8668799e-10 9.2625778e-09 -5.0460982e-09 -409.71232 0 283000 -409.71232 -409.71232 -4.8694011e-09 -1.8344458e-08 -8.8046522e-09 1.2540907e-08 -409.71232 0 283006 -409.71232 -409.71232 -8.7599987e-09 9.315867e-09 -1.665303e-08 -1.8942833e-08 -409.71232 0 Loop time of 41.1155 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 = -409.711319775 -409.712316261 -409.712316261 Force two-norm initial, final = 0.538524 2.31221e-11 Force max component initial, final = 0.484064 1.60997e-11 Final line search alpha, max atom move = 1 1.60997e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.601 | 38.601 | 38.601 | 0.0 | 93.89 Neigh | 0.4821 | 0.4821 | 0.4821 | 0.0 | 1.17 Comm | 0.57776 | 0.57776 | 0.57776 | 0.0 | 1.41 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.01 Other | | 1.452 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 283006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283006 -409.63559 -409.63559 143.98835 -657.46238 389.43771 699.98971 -409.63559 0 283100 -409.63716 -409.63716 -4.0562548 -11.082933 6.0712347 -7.157066 -409.63716 0 283200 -409.63717 -409.63717 -0.72998212 -1.4061675 -0.51437695 -0.26940191 -409.63717 0 283300 -409.63717 -409.63717 -0.0079162445 0.033435008 -0.0090294287 -0.048154313 -409.63717 0 283400 -409.63717 -409.63717 3.6669371e-05 6.2634436e-05 -9.8967674e-05 0.00014634135 -409.63717 0 283500 -409.63717 -409.63717 -2.0220422e-06 -3.253656e-06 -8.7390756e-07 -1.9385629e-06 -409.63717 0 283600 -409.63717 -409.63717 -7.1236101e-09 -1.2919185e-08 -8.828272e-09 3.7662649e-10 -409.63717 0 Loop time of 27.5918 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 = -409.635586473 -409.637172937 -409.637172937 Force two-norm initial, final = 0.902787 2.06011e-11 Force max component initial, final = 0.595046 1.09874e-11 Final line search alpha, max atom move = 1 1.09874e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 92.60 Neigh | 0.70142 | 0.70142 | 0.70142 | 0.0 | 2.54 Comm | 0.32557 | 0.32557 | 0.32557 | 0.0 | 1.18 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.01 Other | | 1.013 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283600 -409.5499 -409.5499 164.87185 -673.81351 369.11834 799.31073 -409.5499 0 283700 -409.55188 -409.55188 4.5043812 5.26072 0.99773429 7.2546893 -409.55188 0 283800 -409.55188 -409.55188 -0.10611986 -0.47126906 -0.2143079 0.36721738 -409.55188 0 283900 -409.55188 -409.55188 0.38440176 -0.20673812 0.45726652 0.90267687 -409.55188 0 284000 -409.55188 -409.55188 0.55316863 1.5160262 0.13916496 0.0043146854 -409.55188 0 284100 -409.55188 -409.55188 -0.00088986752 0.0068334738 0.00023829501 -0.0097413714 -409.55188 0 284200 -409.55188 -409.55188 -5.2685817e-05 -0.0019919189 0.00049319065 0.0013406708 -409.55188 0 284300 -409.55188 -409.55188 0.00098752057 0.00075179086 0.0012421686 0.00096860224 -409.55188 0 284400 -409.55188 -409.55188 4.7502172e-10 1.842231e-08 -1.6067172e-08 -9.3007201e-10 -409.55188 0 284408 -409.55188 -409.55188 8.073796e-08 1.4369869e-07 1.1754302e-08 8.6760892e-08 -409.55188 0 Loop time of 36.8017 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549902213 -409.551882477 -409.551882477 Force two-norm initial, final = 0.968871 1.43986e-10 Force max component initial, final = 0.679553 1.22226e-10 Final line search alpha, max atom move = 1 1.22226e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.462 | 34.462 | 34.462 | 0.0 | 93.64 Neigh | 0.49848 | 0.49848 | 0.49848 | 0.0 | 1.35 Comm | 0.53307 | 0.53307 | 0.53307 | 0.0 | 1.45 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.06 Other | | 1.286 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 284408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284408 -409.46335 -409.46335 167.38233 -644.89802 332.06539 814.97962 -409.46335 0 284500 -409.46534 -409.46534 17.876946 8.1038771 46.431386 -0.9044248 -409.46534 0 284600 -409.46535 -409.46535 4.842062 3.2433501 2.9962833 8.2865527 -409.46535 0 284700 -409.46535 -409.46535 -0.78647257 -1.3029322 -0.3579518 -0.69853376 -409.46535 0 284800 -409.46535 -409.46535 0.07062946 0.17290069 0.3653272 -0.32633951 -409.46535 0 284900 -409.46535 -409.46535 0.00049509965 -0.0064655149 -0.0012969957 0.0092478095 -409.46535 0 285000 -409.46535 -409.46535 -2.0330804e-05 2.5200728e-06 -1.9252353e-05 -4.4260131e-05 -409.46535 0 285100 -409.46535 -409.46535 -3.0814339e-07 -2.4572811e-07 -4.6987768e-07 -2.0882439e-07 -409.46535 0 285200 -409.46535 -409.46535 2.275046e-08 2.6142489e-08 2.9542844e-08 1.2566048e-08 -409.46535 0 285291 -409.46535 -409.46535 -5.5442155e-09 -2.0690574e-09 -1.7025115e-08 2.4615255e-09 -409.46535 0 Loop time of 40.4756 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.463354071 -409.465352784 -409.465352784 Force two-norm initial, final = 0.955193 1.67822e-11 Force max component initial, final = 0.692965 1.44756e-11 Final line search alpha, max atom move = 1 1.44756e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.568 | 37.568 | 37.568 | 0.0 | 92.82 Neigh | 0.81788 | 0.81788 | 0.81788 | 0.0 | 2.02 Comm | 0.55114 | 0.55114 | 0.55114 | 0.0 | 1.36 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.002063 | 0.002063 | 0.002063 | 0.0 | 0.01 Other | | 1.536 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 285291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285291 -409.38341 -409.38341 155.80913 -572.55753 282.94487 757.04006 -409.38341 0 285300 -409.38472 -409.38472 -51.181687 -68.576048 -26.354954 -58.614059 -409.38472 0 285400 -409.3851 -409.3851 8.7365759 23.507735 7.4039389 -4.7019465 -409.3851 0 285500 -409.3851 -409.3851 0.080941619 0.20386088 -0.29155621 0.33052019 -409.3851 0 285600 -409.3851 -409.3851 0.014186545 -0.10382159 0.038621855 0.10775937 -409.3851 0 285700 -409.3851 -409.3851 4.1792485e-06 8.4389427e-05 -0.00027326595 0.00020141427 -409.3851 0 285800 -409.3851 -409.3851 3.2860169e-09 -1.9319744e-08 1.0322555e-08 1.8855239e-08 -409.3851 0 285846 -409.3851 -409.3851 1.1839024e-08 6.0965395e-09 1.6002198e-08 1.3418334e-08 -409.3851 0 Loop time of 25.5073 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.383405003 -409.385099335 -409.385099335 Force two-norm initial, final = 0.868293 2.46342e-11 Force max component initial, final = 0.643787 1.3608e-11 Final line search alpha, max atom move = 1 1.3608e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.842 | 23.842 | 23.842 | 0.0 | 93.47 Neigh | 0.56792 | 0.56792 | 0.56792 | 0.0 | 2.23 Comm | 0.26206 | 0.26206 | 0.26206 | 0.0 | 1.03 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.00 Other | | 0.8338 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 285846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285846 -409.31585 -409.31585 133.79231 -470.17506 226.5038 645.0482 -409.31585 0 285900 -409.31703 -409.31703 21.570696 14.628914 29.700143 20.383031 -409.31703 0 286000 -409.31706 -409.31706 -2.2311754 -3.7076702 -3.2325382 0.24668203 -409.31706 0 286100 -409.31706 -409.31706 -1.3603328 -3.43938 -2.6202234 1.978605 -409.31706 0 286200 -409.31706 -409.31706 -0.05799885 -0.048466003 -0.027236382 -0.098294164 -409.31706 0 286300 -409.31706 -409.31706 0.00046307825 0.00052232871 -0.0003029625 0.0011698685 -409.31706 0 286400 -409.31706 -409.31706 4.1153566e-05 4.5417943e-05 7.6613464e-05 1.4292925e-06 -409.31706 0 286500 -409.31706 -409.31706 -3.9066085e-06 7.7804174e-07 6.4782849e-06 -1.8976152e-05 -409.31706 0 286600 -409.31706 -409.31706 1.1203174e-08 4.4310073e-09 2.3109587e-08 6.0689292e-09 -409.31706 0 286700 -409.31706 -409.31706 2.1938341e-09 -1.1734361e-09 1.8208118e-08 -1.045318e-08 -409.31706 0 286787 -409.31706 -409.31706 -9.3013409e-10 -5.2298954e-10 -8.6139929e-10 -1.4060134e-09 -409.31706 0 Loop time of 43.2555 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.315850489 -409.317059464 -409.317059464 Force two-norm initial, final = 0.727963 2.53569e-12 Force max component initial, final = 0.548619 1.19572e-12 Final line search alpha, max atom move = 1 1.19572e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.276 | 40.276 | 40.276 | 0.0 | 93.11 Neigh | 0.7122 | 0.7122 | 0.7122 | 0.0 | 1.65 Comm | 0.65545 | 0.65545 | 0.65545 | 0.0 | 1.52 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0022056 | 0.0022056 | 0.0022056 | 0.0 | 0.01 Other | | 1.609 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286787 -409.26494 -409.26494 100.21752 -349.02152 163.65815 486.01592 -409.26494 0 286800 -409.2655 -409.2655 14.62171 -17.372545 40.853811 20.383865 -409.2655 0 286900 -409.26562 -409.26562 -2.1284557 0.6134519 1.4063882 -8.4052073 -409.26562 0 287000 -409.26562 -409.26562 -0.56191681 0.36362647 -1.1182488 -0.93112811 -409.26562 0 287100 -409.26562 -409.26562 0.090233187 0.24165225 0.10637376 -0.077326447 -409.26562 0 287200 -409.26562 -409.26562 -0.021953258 -0.018983284 -0.019984989 -0.0268915 -409.26562 0 287300 -409.26562 -409.26562 9.10129e-07 -5.8573898e-07 4.3864441e-06 -1.0703181e-06 -409.26562 0 287348 -409.26562 -409.26562 2.811687e-07 8.5244165e-08 4.3378002e-07 3.2448192e-07 -409.26562 0 Loop time of 25.8951 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 = -409.264936605 -409.265624556 -409.265624556 Force two-norm initial, final = 0.544639 6.66987e-10 Force max component initial, final = 0.413407 3.68976e-10 Final line search alpha, max atom move = 1 3.68976e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.146 | 24.146 | 24.146 | 0.0 | 93.24 Neigh | 0.42557 | 0.42557 | 0.42557 | 0.0 | 1.64 Comm | 0.39593 | 0.39593 | 0.39593 | 0.0 | 1.53 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.00 Other | | 0.9264 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 287348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287348 -409.23351 -409.23351 61.705325 -213.2302 98.171859 300.17431 -409.23351 0 287400 -409.23376 -409.23376 -5.188016 -14.537577 1.761272 -2.7877435 -409.23376 0 287500 -409.23377 -409.23377 -1.293451 -0.42566027 1.7107062 -5.1653988 -409.23377 0 287600 -409.23377 -409.23377 -0.023660851 -0.092371629 0.14196111 -0.12057204 -409.23377 0 287700 -409.23377 -409.23377 -0.0010946601 0.0018320102 -0.0032420514 -0.0018739391 -409.23377 0 287800 -409.23377 -409.23377 5.1724605e-08 9.8706129e-08 9.2597437e-08 -3.6129751e-08 -409.23377 0 287900 -409.23377 -409.23377 1.1295757e-08 7.5579564e-09 1.3003065e-08 1.3326248e-08 -409.23377 0 287901 -409.23377 -409.23377 -9.0208818e-09 -1.3926784e-09 -2.9892108e-08 4.2221404e-09 -409.23377 0 Loop time of 25.1129 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 = -409.233505514 -409.233773488 -409.233773488 Force two-norm initial, final = 0.334912 3.02613e-11 Force max component initial, final = 0.255351 2.54286e-11 Final line search alpha, max atom move = 1 2.54286e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.453 | 23.453 | 23.453 | 0.0 | 93.39 Neigh | 0.2474 | 0.2474 | 0.2474 | 0.0 | 0.99 Comm | 0.39749 | 0.39749 | 0.39749 | 0.0 | 1.58 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 1.013 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287901 -409.22314 -409.22314 22.628972 -68.577021 32.883953 103.57998 -409.22314 0 288000 -409.22318 -409.22318 0.35535671 -1.1936767 0.70985966 1.5498872 -409.22318 0 288100 -409.22318 -409.22318 0.44191274 -0.012842557 0.35184987 0.98673091 -409.22318 0 288200 -409.22318 -409.22318 -0.0034427886 -0.0035766116 -0.0061203746 -0.00063137955 -409.22318 0 288300 -409.22318 -409.22318 0.00018398513 0.00054575417 0.00028919411 -0.00028299288 -409.22318 0 288400 -409.22318 -409.22318 2.0464436e-08 1.2374973e-07 2.0339206e-08 -8.2695625e-08 -409.22318 0 288500 -409.22318 -409.22318 -6.9977442e-09 -2.5224105e-08 -6.6123588e-10 4.8921085e-09 -409.22318 0 288566 -409.22318 -409.22318 1.3131618e-08 1.8413849e-08 2.2069297e-08 -1.0882917e-09 -409.22318 0 Loop time of 30.1307 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 = -409.223142937 -409.22318093 -409.22318093 Force two-norm initial, final = 0.113804 2.53734e-11 Force max component initial, final = 0.0881178 1.87749e-11 Final line search alpha, max atom move = 1 1.87749e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.597 | 28.597 | 28.597 | 0.0 | 94.91 Neigh | 0.073005 | 0.073005 | 0.073005 | 0.0 | 0.24 Comm | 0.35507 | 0.35507 | 0.35507 | 0.0 | 1.18 Output | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.06 Modify | 0.002002 | 0.002002 | 0.002002 | 0.0 | 0.01 Other | | 1.087 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288566 -409.23432 -409.23432 -22.26598 74.929461 -34.299581 -107.42782 -409.23432 0 288600 -409.23435 -409.23435 4.6886877 -0.88717473 11.407223 3.5460151 -409.23435 0 288700 -409.23436 -409.23436 -1.06904 -0.9007448 -1.4794238 -0.82695149 -409.23436 0 288800 -409.23436 -409.23436 -0.053428249 -0.19145501 -0.049483798 0.080654061 -409.23436 0 288900 -409.23436 -409.23436 -0.029563916 -0.067207371 -0.056239569 0.034755192 -409.23436 0 289000 -409.23436 -409.23436 -0.00095202871 0.011299139 -0.014868077 0.00071285169 -409.23436 0 289100 -409.23436 -409.23436 -1.085671e-05 -4.0942051e-05 5.7768344e-05 -4.9396422e-05 -409.23436 0 289200 -409.23436 -409.23436 -5.0516205e-07 -3.0995196e-06 1.8402842e-06 -2.562508e-07 -409.23436 0 289300 -409.23436 -409.23436 -1.3491615e-09 1.9791682e-10 -2.0447175e-08 1.6201773e-08 -409.23436 0 289391 -409.23436 -409.23436 -6.3648853e-09 -2.1622769e-08 3.6119733e-09 -1.0838601e-09 -409.23436 0 Loop time of 37.5155 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 = -409.234315431 -409.234356708 -409.234356708 Force two-norm initial, final = 0.11981 1.8823e-11 Force max component initial, final = 0.091393 1.83944e-11 Final line search alpha, max atom move = 1 1.83944e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.484 | 35.484 | 35.484 | 0.0 | 94.58 Neigh | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.38 Comm | 0.4908 | 0.4908 | 0.4908 | 0.0 | 1.31 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0024757 | 0.0024757 | 0.0024757 | 0.0 | 0.01 Other | | 1.396 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 289391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289391 -409.26648 -409.26648 -59.772486 217.58354 -97.284413 -299.61659 -409.26648 0 289400 -409.26667 -409.26667 -68.413345 35.929642 -136.87514 -104.29454 -409.26667 0 289500 -409.26675 -409.26675 -0.83193273 0.99798614 -6.5105102 3.0167258 -409.26675 0 289600 -409.26675 -409.26675 0.40997243 1.7950964 -0.13471868 -0.43046039 -409.26675 0 289700 -409.26675 -409.26675 0.2114468 0.313397 0.23671461 0.084228794 -409.26675 0 289800 -409.26675 -409.26675 -7.8210712e-06 -3.1036215e-05 -0.00043174447 0.00043931747 -409.26675 0 289869 -409.26675 -409.26675 -2.8641827e-06 -1.8584745e-06 -4.1582329e-06 -2.5758406e-06 -409.26675 0 Loop time of 22.0371 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 = -409.266475297 -409.266749267 -409.266749267 Force two-norm initial, final = 0.336464 1.29521e-08 Force max component initial, final = 0.254891 3.53749e-09 Final line search alpha, max atom move = 1 3.53749e-09 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.563 | 20.563 | 20.563 | 0.0 | 93.31 Neigh | 0.35704 | 0.35704 | 0.35704 | 0.0 | 1.62 Comm | 0.3063 | 0.3063 | 0.3063 | 0.0 | 1.39 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.08 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.7928 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 289869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289869 -409.31793 -409.31793 -98.553397 345.91692 -160.68642 -480.89069 -409.31793 0 289900 -409.31855 -409.31855 26.433213 24.446027 32.938339 21.915272 -409.31855 0 290000 -409.31862 -409.31862 1.2976088 1.4251866 7.8951685 -5.4275288 -409.31862 0 290100 -409.31862 -409.31862 -2.1501294 -1.460946 -3.6258153 -1.363627 -409.31862 0 290200 -409.31862 -409.31862 0.042650288 0.038261939 0.054820394 0.034868532 -409.31862 0 290300 -409.31862 -409.31862 -0.00027512607 -0.00031484893 -0.00023119751 -0.00027933179 -409.31862 0 290400 -409.31862 -409.31862 7.8396886e-07 4.6036682e-07 3.7879909e-07 1.5127407e-06 -409.31862 0 290488 -409.31862 -409.31862 1.176873e-09 3.2073572e-09 7.2630797e-09 -6.9398177e-09 -409.31862 0 Loop time of 28.8128 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.317934794 -409.318624517 -409.318624517 Force two-norm initial, final = 0.538813 1.47432e-11 Force max component initial, final = 0.409083 6.17852e-12 Final line search alpha, max atom move = 1 6.17852e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.611 | 26.611 | 26.611 | 0.0 | 92.36 Neigh | 0.75067 | 0.75067 | 0.75067 | 0.0 | 2.61 Comm | 0.38184 | 0.38184 | 0.38184 | 0.0 | 1.33 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.08 Other | | 1.047 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 290488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290488 -409.38582 -409.38582 -127.85892 462.36237 -219.66298 -626.27613 -409.38582 0 290500 -409.38678 -409.38678 -31.616749 -30.280898 -62.377931 -2.191417 -409.38678 0 290600 -409.38701 -409.38701 -5.8288987 -10.40505 -12.47554 5.3938942 -409.38701 0 290700 -409.38701 -409.38701 -0.14305208 -0.23892229 -0.47884837 0.28861442 -409.38701 0 290800 -409.38701 -409.38701 -0.0063730532 -0.039214481 0.034458946 -0.014363625 -409.38701 0 290900 -409.38701 -409.38701 -0.00016989812 -0.00010869614 -0.00033848281 -6.2515418e-05 -409.38701 0 290940 -409.38701 -409.38701 -4.0027556e-07 -1.4285319e-06 -6.8411687e-08 2.9611686e-07 -409.38701 0 Loop time of 21.1748 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 = -409.385818185 -409.387009132 -409.387009132 Force two-norm initial, final = 0.70963 1.00997e-08 Force max component initial, final = 0.532713 2.46373e-09 Final line search alpha, max atom move = 1 2.46373e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 91.42 Neigh | 0.63343 | 0.63343 | 0.63343 | 0.0 | 2.99 Comm | 0.35986 | 0.35986 | 0.35986 | 0.0 | 1.70 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 0.822 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 290940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290940 -409.46583 -409.46583 -150.9818 553.56257 -273.76357 -732.74441 -409.46583 0 291000 -409.46743 -409.46743 -22.391281 -18.556065 -20.353472 -28.264305 -409.46743 0 291100 -409.46748 -409.46748 2.0330372 1.9275224 1.7523617 2.4192273 -409.46748 0 291200 -409.46748 -409.46748 -0.10688585 -0.12759742 -0.21758053 0.024520417 -409.46748 0 291300 -409.46748 -409.46748 -0.014663774 -0.041159259 -0.047588188 0.044756124 -409.46748 0 291400 -409.46748 -409.46748 -0.024121138 -0.04207553 -0.11436063 0.084072747 -409.46748 0 291463 -409.46748 -409.46748 0.013009349 0.021174335 0.0037052802 0.014148431 -409.46748 0 Loop time of 24.4322 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 = -409.465825959 -409.467483759 -409.467483759 Force two-norm initial, final = 0.840013 2.31106e-05 Force max component initial, final = 0.623207 1.80019e-05 Final line search alpha, max atom move = 1 1.80019e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 92.53 Neigh | 0.65058 | 0.65058 | 0.65058 | 0.0 | 2.66 Comm | 0.39585 | 0.39585 | 0.39585 | 0.0 | 1.62 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.01 Other | | 0.7779 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291463 -409.55212 -409.55212 -160.86571 622.15267 -321.34923 -783.40057 -409.55212 0 291500 -409.55394 -409.55394 -4.4355023 -1.7622928 -10.04597 -1.4982439 -409.55394 0 291600 -409.55405 -409.55405 -0.58164359 2.3944638 -1.0847158 -3.0546787 -409.55405 0 291700 -409.55406 -409.55406 -0.79495479 1.3205676 -1.3262146 -2.3792173 -409.55406 0 291800 -409.55406 -409.55406 -0.011370673 0.0034102519 -0.038635351 0.0011130802 -409.55406 0 291900 -409.55406 -409.55406 9.2789029e-08 -9.393529e-06 9.4024333e-06 2.6946272e-07 -409.55406 0 291980 -409.55406 -409.55406 3.251602e-09 -1.3570659e-07 1.1421052e-07 3.1250875e-08 -409.55406 0 Loop time of 24.0468 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 = -409.552119606 -409.554056468 -409.554056468 Force two-norm initial, final = 0.919751 1.57156e-10 Force max component initial, final = 0.666204 1.15354e-10 Final line search alpha, max atom move = 1 1.15354e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.319 | 22.319 | 22.319 | 0.0 | 92.81 Neigh | 0.59635 | 0.59635 | 0.59635 | 0.0 | 2.48 Comm | 0.1989 | 0.1989 | 0.1989 | 0.0 | 0.83 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.931 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 291980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291980 -409.63723 -409.63723 -156.81012 650.62007 -357.87037 -763.18005 -409.63723 0 292000 -409.63883 -409.63883 -7.64548 -44.480108 68.609603 -47.065935 -409.63883 0 292100 -409.63911 -409.63911 -7.1621944 -15.983442 -11.753072 6.2499306 -409.63911 0 292200 -409.63913 -409.63913 6.2897286 0.43537014 4.9867031 13.447112 -409.63913 0 292300 -409.63913 -409.63913 -0.41887064 -0.7232264 -0.019133749 -0.51425176 -409.63913 0 292400 -409.63913 -409.63913 -0.0071207522 0.0079480365 -0.01299445 -0.016315844 -409.63913 0 292500 -409.63913 -409.63913 0.0072844524 0.0038481997 0.013737349 0.0042678081 -409.63913 0 292600 -409.63913 -409.63913 -0.0019732868 -0.0040084289 0.0017836498 -0.0036950814 -409.63913 0 292700 -409.63913 -409.63913 9.6884127e-05 0.00014314849 5.0365871e-05 9.7138022e-05 -409.63913 0 292800 -409.63913 -409.63913 -2.6463042e-08 -5.4279648e-09 -2.7158488e-08 -4.6802674e-08 -409.63913 0 292892 -409.63913 -409.63913 1.2772252e-09 -1.2867253e-09 -6.0362234e-09 1.1154624e-08 -409.63913 0 Loop time of 42.4873 on 1 procs for 912 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637225281 -409.639130248 -409.639130248 Force two-norm initial, final = 0.93033 1.3223e-11 Force max component initial, final = 0.648921 9.48588e-12 Final line search alpha, max atom move = 1 9.48588e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 92.65 Neigh | 0.98575 | 0.98575 | 0.98575 | 0.0 | 2.32 Comm | 0.58706 | 0.58706 | 0.58706 | 0.0 | 1.38 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0027916 | 0.0027916 | 0.0027916 | 0.0 | 0.01 Other | | 1.548 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 292892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292892 -409.71225 -409.71225 -138.51512 633.34757 -377.77107 -671.12186 -409.71225 0 292900 -409.71327 -409.71327 -20.053989 -61.630863 -64.201633 65.670527 -409.71327 0 293000 -409.71375 -409.71375 -0.81022612 -3.1271102 0.13436823 0.56206356 -409.71375 0 293100 -409.71377 -409.71377 -0.46130777 -0.18304144 0.98543152 -2.1863134 -409.71377 0 293200 -409.71377 -409.71377 -0.18961505 -0.4754239 -0.6438112 0.55038995 -409.71377 0 293300 -409.71377 -409.71377 0.23050922 0.92113789 -0.010732489 -0.21887774 -409.71377 0 293400 -409.71377 -409.71377 0.0012775007 0.0018608056 0.0025772468 -0.00060555043 -409.71377 0 293500 -409.71377 -409.71377 5.6132817e-05 0.00014300253 0.00010584846 -8.0452546e-05 -409.71377 0 293600 -409.71377 -409.71377 1.3249347e-06 6.8544888e-05 -6.4715334e-05 1.4525002e-07 -409.71377 0 Loop time of 33.0384 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 = -409.712247404 -409.713767243 -409.713767243 Force two-norm initial, final = 0.868389 8.0705e-08 Force max component initial, final = 0.570571 5.82484e-08 Final line search alpha, max atom move = 1 5.82484e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 92.25 Neigh | 0.88476 | 0.88476 | 0.88476 | 0.0 | 2.68 Comm | 0.43389 | 0.43389 | 0.43389 | 0.0 | 1.31 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.01 Other | | 1.239 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 293600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293600 -409.76747 -409.76747 -103.68585 569.27814 -384.00831 -496.3274 -409.76747 0 293700 -409.76834 -409.76834 3.3837835 -18.553326 14.757641 13.947035 -409.76834 0 293800 -409.76836 -409.76836 -0.59027818 -0.87955977 2.7165475 -3.6078222 -409.76836 0 293900 -409.76836 -409.76836 1.4014942 2.343644 2.1244318 -0.26359331 -409.76836 0 294000 -409.76836 -409.76836 0.37662511 0.57784838 0.44772703 0.10429993 -409.76836 0 294091 -409.76836 -409.76836 -0.0046202604 -0.0031285138 -0.0042403409 -0.0064919265 -409.76836 0 Loop time of 23.3531 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76747088 -409.768356146 -409.768356146 Force two-norm initial, final = 0.733645 8.90642e-06 Force max component initial, final = 0.483932 5.51918e-06 Final line search alpha, max atom move = 1 5.51918e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.224 | 21.224 | 21.224 | 0.0 | 90.88 Neigh | 0.9641 | 0.9641 | 0.9641 | 0.0 | 4.13 Comm | 0.2447 | 0.2447 | 0.2447 | 0.0 | 1.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.9193 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 294091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294091 -409.79367 -409.79367 -46.388809 465.42985 -372.53989 -232.05639 -409.79367 0 294100 -409.79388 -409.79388 -32.879818 -129.13947 90.210901 -59.710881 -409.79388 0 294200 -409.79394 -409.79394 8.9187211 7.901669 6.7891761 12.065318 -409.79394 0 294300 -409.79395 -409.79395 1.4256452 -0.039112929 -0.20116068 4.5172091 -409.79395 0 294400 -409.79395 -409.79395 0.23936464 -0.13412198 0.46552233 0.38669358 -409.79395 0 294500 -409.79395 -409.79395 -0.0077889276 -0.19365579 0.14067513 0.029613883 -409.79395 0 294559 -409.79395 -409.79395 -0.00069819214 -0.0010244653 -0.00066440446 -0.00040570671 -409.79395 0 Loop time of 21.8846 on 1 procs for 468 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 = -409.79366801 -409.793947175 -409.793947175 Force two-norm initial, final = 0.548252 4.065e-06 Force max component initial, final = 0.39562 8.70545e-07 Final line search alpha, max atom move = 1 8.70545e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.18 | 20.18 | 20.18 | 0.0 | 92.21 Neigh | 0.41455 | 0.41455 | 0.41455 | 0.0 | 1.89 Comm | 0.37025 | 0.37025 | 0.37025 | 0.0 | 1.69 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.10 Other | | 0.8978 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 294559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294559 -409.78376 -409.78376 21.405403 320.16768 -344.43403 88.48256 -409.78376 0 294600 -409.78386 -409.78386 -1.400181 -1.1136603 -1.6177635 -1.4691191 -409.78386 0 294700 -409.78386 -409.78386 1.4448789 2.5178518 2.1044255 -0.28764074 -409.78386 0 294800 -409.78386 -409.78386 0.11794249 -0.043566499 0.23465118 0.16274279 -409.78386 0 294900 -409.78386 -409.78386 0.058134624 0.071052529 -0.2494114 0.35276274 -409.78386 0 295000 -409.78386 -409.78386 -0.011300011 -0.022181057 -0.016456297 0.0047373211 -409.78386 0 295100 -409.78386 -409.78386 -0.00047120967 -0.00088698491 -0.00037753557 -0.00014910853 -409.78386 0 295200 -409.78386 -409.78386 -0.00087408278 -0.0026145146 0.0010021106 -0.0010098444 -409.78386 0 295300 -409.78386 -409.78386 -2.6085438e-05 -2.6855842e-05 -2.5149269e-05 -2.6251204e-05 -409.78386 0 295400 -409.78386 -409.78386 1.1552629e-08 7.7911251e-08 -2.4696487e-08 -1.8556877e-08 -409.78386 0 295429 -409.78386 -409.78386 6.1758845e-08 6.6925573e-08 4.9579565e-08 6.8771397e-08 -409.78386 0 Loop time of 39.7393 on 1 procs for 870 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 = -409.783758941 -409.78386192 -409.78386192 Force two-norm initial, final = 0.408417 9.21897e-11 Force max component initial, final = 0.292762 5.84535e-11 Final line search alpha, max atom move = 1 5.84535e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.777 | 37.777 | 37.777 | 0.0 | 95.06 Neigh | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.41 Comm | 0.55994 | 0.55994 | 0.55994 | 0.0 | 1.41 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.01 Other | | 1.237 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 295429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295429 -409.73463 -409.73463 92.501947 141.09291 -303.07215 439.48508 -409.73463 0 295500 -409.73527 -409.73527 -0.97557042 2.0587306 -0.76036609 -4.2250757 -409.73527 0 295600 -409.73527 -409.73527 0.38400898 -0.30240658 1.7392947 -0.28486118 -409.73527 0 295700 -409.73527 -409.73527 -0.015923298 0.6773579 -1.0417757 0.31664789 -409.73527 0 295800 -409.73527 -409.73527 -0.0074196194 -0.054652468 0.031261476 0.0011321339 -409.73527 0 295900 -409.73527 -409.73527 0.0019579574 0.022030951 0.00018965552 -0.016346735 -409.73527 0 296000 -409.73527 -409.73527 3.3291481e-05 -0.00022925151 0.00026887135 6.0254601e-05 -409.73527 0 296100 -409.73527 -409.73527 6.6069103e-07 1.3325826e-06 -2.2321167e-06 2.8816072e-06 -409.73527 0 296200 -409.73527 -409.73527 2.2212177e-08 6.7070916e-07 -6.5958589e-07 5.5513259e-08 -409.73527 0 296300 -409.73527 -409.73527 2.3791814e-08 -3.3342491e-09 4.3569119e-08 3.114057e-08 -409.73527 0 296400 -409.73527 -409.73527 -2.5923015e-09 -4.0419435e-09 2.581608e-09 -6.3165689e-09 -409.73527 0 296413 -409.73527 -409.73527 4.8429481e-09 -2.4794482e-09 7.4121138e-09 9.5961787e-09 -409.73527 0 Loop time of 44.7901 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734632488 -409.735271687 -409.735271687 Force two-norm initial, final = 0.486519 1.14757e-11 Force max component initial, final = 0.373559 8.15603e-12 Final line search alpha, max atom move = 1 8.15603e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.908 | 41.908 | 41.908 | 0.0 | 93.56 Neigh | 0.41833 | 0.41833 | 0.41833 | 0.0 | 0.93 Comm | 0.50981 | 0.50981 | 0.50981 | 0.0 | 1.14 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.01 Other | | 1.951 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 296413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296413 -409.64801 -409.64801 165.72231 -48.134312 -247.04118 792.34243 -409.64801 0 296500 -409.64987 -409.64987 -41.017357 14.071067 -84.562417 -52.56072 -409.64987 0 296600 -409.6499 -409.6499 0.18811125 2.164217 -1.1943675 -0.40551576 -409.6499 0 296700 -409.6499 -409.6499 -0.1000037 -0.54132511 0.62345863 -0.38214462 -409.6499 0 296800 -409.6499 -409.6499 0.044475955 0.1376207 0.017758927 -0.021951761 -409.6499 0 296900 -409.6499 -409.6499 0.022471462 0.024398343 0.0011135455 0.041902499 -409.6499 0 297000 -409.6499 -409.6499 -0.00096828535 0.0010031835 0.00061850155 -0.0045265411 -409.6499 0 297100 -409.6499 -409.6499 4.0590976e-05 -0.00038645054 0.00016503808 0.00034318539 -409.6499 0 297126 -409.6499 -409.6499 -2.9303396e-06 -2.1178012e-06 -1.5626791e-06 -5.1105384e-06 -409.6499 0 Loop time of 33.1806 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 = -409.648011646 -409.649902196 -409.649902196 Force two-norm initial, final = 0.741489 3.23645e-08 Force max component initial, final = 0.673533 7.24892e-09 Final line search alpha, max atom move = 1 7.24892e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.891 | 30.891 | 30.891 | 0.0 | 93.10 Neigh | 0.74631 | 0.74631 | 0.74631 | 0.0 | 2.25 Comm | 0.4563 | 0.4563 | 0.4563 | 0.0 | 1.38 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.01 Other | | 1.085 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297126 -409.53018 -409.53018 225.14181 -225.05462 -190.38481 1090.8649 -409.53018 0 297200 -409.53363 -409.53363 -48.29357 -98.846832 9.6123513 -55.64623 -409.53363 0 297300 -409.53367 -409.53367 0.19564418 1.3195909 -2.0179068 1.2852485 -409.53367 0 297400 -409.53367 -409.53367 0.15815919 0.99892878 -0.086811561 -0.43763966 -409.53367 0 297500 -409.53367 -409.53367 -0.0012842902 -0.0017671865 -0.0013349858 -0.00075069831 -409.53367 0 297600 -409.53367 -409.53367 -1.0440613e-06 -4.931887e-06 6.195318e-06 -4.3956148e-06 -409.53367 0 297700 -409.53367 -409.53367 -1.6320708e-07 -1.6278637e-07 -6.2284207e-08 -2.6455065e-07 -409.53367 0 297767 -409.53367 -409.53367 3.8536215e-10 2.8307313e-09 -4.1318511e-09 2.4572062e-09 -409.53367 0 Loop time of 29.7557 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 = -409.530180183 -409.533671738 -409.533671738 Force two-norm initial, final = 1.0089 5.32906e-12 Force max component initial, final = 0.927412 3.51348e-12 Final line search alpha, max atom move = 1 3.51348e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.533 | 27.533 | 27.533 | 0.0 | 92.53 Neigh | 0.78131 | 0.78131 | 0.78131 | 0.0 | 2.63 Comm | 0.3351 | 0.3351 | 0.3351 | 0.0 | 1.13 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.06 Other | | 1.088 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 297767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297767 -409.39021 -409.39021 271.69968 -373.37147 -137.30952 1325.78 -409.39021 0 297800 -409.3948 -409.3948 20.387995 38.325629 35.751175 -12.912819 -409.3948 0 297900 -409.39519 -409.39519 1.2981684 3.3698046 -2.2421309 2.7668317 -409.39519 0 298000 -409.39519 -409.39519 1.4301985 1.7168938 0.41997478 2.1537271 -409.39519 0 298100 -409.39519 -409.39519 -0.42189971 -0.91415857 0.2535753 -0.60511586 -409.39519 0 298200 -409.39519 -409.39519 0.0031233336 0.0007364806 0.0042129259 0.0044205943 -409.39519 0 298300 -409.39519 -409.39519 0.0013630065 0.00016916938 0.0026468173 0.0012730328 -409.39519 0 298360 -409.39519 -409.39519 9.4888652e-05 -0.00074425676 0.00047440772 0.000554515 -409.39519 0 Loop time of 27.4526 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 = -409.390214067 -409.395194129 -409.395194129 Force two-norm initial, final = 1.23396 9.00744e-07 Force max component initial, final = 1.12733 6.33131e-07 Final line search alpha, max atom move = 1 6.33131e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.43 | 25.43 | 25.43 | 0.0 | 92.63 Neigh | 0.68269 | 0.68269 | 0.68269 | 0.0 | 2.49 Comm | 0.39886 | 0.39886 | 0.39886 | 0.0 | 1.45 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.9395 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 298360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298360 -409.23828 -409.23828 296.19917 -484.3008 -93.141789 1466.0401 -409.23828 0 298400 -409.24391 -409.24391 -21.699363 4.1474767 29.262607 -98.508173 -409.24391 0 298500 -409.24419 -409.24419 8.6533333 3.6286963 10.760408 11.570895 -409.24419 0 298600 -409.2442 -409.2442 -12.067311 -5.6615787 -14.885718 -15.654637 -409.2442 0 298700 -409.2442 -409.2442 -0.41049189 -0.53860516 1.2559303 -1.9488008 -409.2442 0 298800 -409.2442 -409.2442 0.0011403317 -0.031899274 0.036115733 -0.00079546357 -409.2442 0 298900 -409.2442 -409.2442 0.002622099 0.0071675134 0.0076460423 -0.0069472585 -409.2442 0 298974 -409.2442 -409.2442 7.9040854e-07 0.00016802607 -0.00014483633 -2.0818516e-05 -409.2442 0 Loop time of 29.096 on 1 procs for 614 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 = -409.238276159 -409.244202229 -409.244202229 Force two-norm initial, final = 1.37708 2.56217e-07 Force max component initial, final = 1.24687 1.42979e-07 Final line search alpha, max atom move = 1 1.42979e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.859 | 26.859 | 26.859 | 0.0 | 92.31 Neigh | 0.89884 | 0.89884 | 0.89884 | 0.0 | 3.09 Comm | 0.2683 | 0.2683 | 0.2683 | 0.0 | 0.92 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.00 Other | | 1.068 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 298974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298974 -409.0839 -409.0839 304.15384 -547.84809 -56.085587 1516.3952 -409.0839 0 299000 -409.08959 -409.08959 66.804253 137.60547 74.334461 -11.527169 -409.08959 0 299100 -409.09007 -409.09007 -0.40081137 -10.76998 13.97701 -4.4094635 -409.09007 0 299200 -409.09008 -409.09008 1.9880254 2.0335286 2.1413216 1.7892261 -409.09008 0 299300 -409.09008 -409.09008 -0.05916654 -0.024965191 -0.017968959 -0.13456547 -409.09008 0 299400 -409.09008 -409.09008 -0.00017810816 -0.0002987263 -0.00041888187 0.00018328368 -409.09008 0 299500 -409.09008 -409.09008 6.8695593e-08 1.3236235e-07 -1.1397182e-07 1.8769626e-07 -409.09008 0 299575 -409.09008 -409.09008 -3.8796963e-09 2.0151707e-09 -3.9959551e-09 -9.6583046e-09 -409.09008 0 Loop time of 28.177 on 1 procs for 601 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 = -409.083898584 -409.090077832 -409.090077832 Force two-norm initial, final = 1.43466 9.83934e-12 Force max component initial, final = 1.29001 8.2148e-12 Final line search alpha, max atom move = 1 8.2148e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.863 | 25.863 | 25.863 | 0.0 | 91.79 Neigh | 0.94883 | 0.94883 | 0.94883 | 0.0 | 3.37 Comm | 0.48033 | 0.48033 | 0.48033 | 0.0 | 1.70 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.14 Other | | 0.8459 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 299575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299575 -408.93527 -408.93527 294.85644 -570.98927 -29.280464 1484.8391 -408.93527 0 299600 -408.94054 -408.94054 156.92079 -0.1815364 308.98591 161.958 -408.94054 0 299700 -408.94104 -408.94104 -0.65308558 -4.5891646 2.3918793 0.23802853 -408.94104 0 299800 -408.94104 -408.94104 -0.18931508 1.0515299 -0.34055605 -1.2789191 -408.94104 0 299900 -408.94104 -408.94104 0.033223277 0.074629466 0.019462738 0.0055776277 -408.94104 0 300000 -408.94104 -408.94104 0.0014088577 0.0015783024 0.0013380597 0.0013102109 -408.94104 0 300100 -408.94104 -408.94104 1.8363086e-07 -9.5604614e-07 1.5205562e-06 -1.3617467e-08 -408.94104 0 300200 -408.94104 -408.94104 2.7322675e-09 -5.1873437e-08 -2.3374308e-08 8.3444547e-08 -408.94104 0 300300 -408.94104 -408.94104 1.9964342e-09 1.0924403e-08 -4.7390621e-09 -1.9603821e-10 -408.94104 0 300302 -408.94104 -408.94104 8.162617e-09 3.3508725e-09 7.1511367e-09 1.3985842e-08 -408.94104 0 Loop time of 33.3563 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 = -408.93526635 -408.941043013 -408.941043013 Force two-norm initial, final = 1.41335 1.56607e-11 Force max component initial, final = 1.2635 1.18989e-11 Final line search alpha, max atom move = 1 1.18989e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.271 | 31.271 | 31.271 | 0.0 | 93.75 Neigh | 0.51254 | 0.51254 | 0.51254 | 0.0 | 1.54 Comm | 0.42197 | 0.42197 | 0.42197 | 0.0 | 1.27 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 1.149 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 300302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300302 -408.79886 -408.79886 272.55243 -550.94038 -12.111186 1380.7089 -408.79886 0 300400 -408.80374 -408.80374 -26.74076 -22.15634 -14.46309 -43.602851 -408.80374 0 300500 -408.80377 -408.80377 3.0580858 0.097605791 3.9269878 5.1496639 -408.80377 0 300600 -408.80377 -408.80377 -0.69365314 -3.0053246 0.098054849 0.82631032 -408.80377 0 300700 -408.80377 -408.80377 0.29655032 0.23782021 0.2871685 0.36466224 -408.80377 0 300800 -408.80377 -408.80377 0.024699359 0.022198971 0.0436617 0.0082374048 -408.80377 0 300900 -408.80377 -408.80377 0.0036042329 0.0026873997 -0.0006408812 0.0087661802 -408.80377 0 301000 -408.80377 -408.80377 0.0067885741 0.010997722 0.0044389187 0.0049290815 -408.80377 0 301034 -408.80377 -408.80377 0.0012458848 0.0013660375 0.0012581639 0.0011134531 -408.80377 0 Loop time of 34.1707 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.798864192 -408.803771535 -408.803771535 Force two-norm initial, final = 1.31953 1.91128e-06 Force max component initial, final = 1.1752 1.16327e-06 Final line search alpha, max atom move = 1 1.16327e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.249 | 31.249 | 31.249 | 0.0 | 91.45 Neigh | 1.0874 | 1.0874 | 1.0874 | 0.0 | 3.18 Comm | 0.49019 | 0.49019 | 0.49019 | 0.0 | 1.43 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.01 Other | | 1.342 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 301034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301034 -408.67956 -408.67956 241.18221 -499.89698 0.73183324 1222.7118 -408.67956 0 301100 -408.68328 -408.68328 28.023677 -1.2053782 103.83313 -18.556716 -408.68328 0 301200 -408.68334 -408.68334 0.26842712 -6.2381246 4.4498908 2.5935151 -408.68334 0 301300 -408.68334 -408.68334 -0.85382198 -3.4567709 1.6369851 -0.74168009 -408.68334 0 301400 -408.68334 -408.68334 -0.0071148924 -0.075392194 0.059628802 -0.0055812846 -408.68334 0 301500 -408.68334 -408.68334 -0.00014242483 0.00045900577 0.00025985902 -0.0011461393 -408.68334 0 301600 -408.68334 -408.68334 -6.0473086e-07 2.8085804e-06 2.1869654e-06 -6.8097384e-06 -408.68334 0 301700 -408.68334 -408.68334 9.7114069e-08 1.6928787e-07 4.5504214e-08 7.6550119e-08 -408.68334 0 301745 -408.68334 -408.68334 -2.0283943e-08 -1.6075735e-07 -8.0455229e-08 1.8036075e-07 -408.68334 0 Loop time of 33.1008 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 = -408.679561043 -408.683338256 -408.683338256 Force two-norm initial, final = 1.17158 2.17827e-10 Force max component initial, final = 1.04098 1.53535e-10 Final line search alpha, max atom move = 1 1.53535e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.571 | 30.571 | 30.571 | 0.0 | 92.36 Neigh | 0.92089 | 0.92089 | 0.92089 | 0.0 | 2.78 Comm | 0.37189 | 0.37189 | 0.37189 | 0.0 | 1.12 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.022046 | 0.022046 | 0.022046 | 0.0 | 0.07 Other | | 1.214 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 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 : 301745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301745 -408.58085 -408.58085 200.23716 -424.48006 6.1940013 1018.9975 -408.58085 0 301800 -408.5834 -408.5834 18.141541 31.11906 5.0420187 18.263544 -408.5834 0 301900 -408.58345 -408.58345 -1.1841846 0.70867815 -1.4482167 -2.8130152 -408.58345 0 302000 -408.58345 -408.58345 0.12266328 0.05347922 0.15345685 0.16105377 -408.58345 0 302076 -408.58345 -408.58345 -0.038081577 -0.012973273 -0.056398666 -0.044872793 -408.58345 0 Loop time of 15.6606 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.580853842 -408.583451566 -408.583451566 Force two-norm initial, final = 0.978594 7.56866e-05 Force max component initial, final = 0.867738 4.80328e-05 Final line search alpha, max atom move = 1 4.80328e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 90.96 Neigh | 0.70932 | 0.70932 | 0.70932 | 0.0 | 4.53 Comm | 0.23703 | 0.23703 | 0.23703 | 0.0 | 1.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.01 Other | | 0.4677 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 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 : 302076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302076 -408.50524 -408.50524 152.94969 -330.64569 8.09276 781.40198 -408.50524 0 302100 -408.50662 -408.50662 34.127598 31.761346 -13.774366 84.395813 -408.50662 0 302200 -408.50676 -408.50676 3.30523 7.7339853 4.7662644 -2.5845596 -408.50676 0 302300 -408.50676 -408.50676 -2.6578263 -2.0847742 -3.0912978 -2.7974069 -408.50676 0 302400 -408.50676 -408.50676 -0.61154538 -0.24075374 -0.24567273 -1.3482097 -408.50676 0 302500 -408.50677 -408.50677 -0.39065886 -0.19101285 -1.1510781 0.17011441 -408.50677 0 302600 -408.50677 -408.50677 -0.0016404009 -0.0031423045 0.00027129005 -0.0020501883 -408.50677 0 302700 -408.50677 -408.50677 -0.00066550545 -0.00036072599 -0.00057785995 -0.0010579304 -408.50677 0 302800 -408.50677 -408.50677 0.00022681555 9.1604032e-05 0.000355887 0.00023295563 -408.50677 0 302900 -408.50677 -408.50677 -3.2270352e-08 -4.5909841e-08 -1.6819205e-08 -3.408201e-08 -408.50677 0 302967 -408.50677 -408.50677 2.2036884e-09 3.0308351e-09 9.5351723e-09 -5.9549423e-09 -408.50677 0 Loop time of 40.5498 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 = -408.505235236 -408.506765181 -408.506765181 Force two-norm initial, final = 0.752197 1.47787e-11 Force max component initial, final = 0.665539 8.12211e-12 Final line search alpha, max atom move = 1 8.12211e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.967 | 37.967 | 37.967 | 0.0 | 93.63 Neigh | 0.46835 | 0.46835 | 0.46835 | 0.0 | 1.15 Comm | 0.65202 | 0.65202 | 0.65202 | 0.0 | 1.61 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.46 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71386 ave 71386 max 71386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71386 Ave neighs/atom = 615.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302967 -408.45432 -408.45432 107.20149 -220.22642 9.1792779 532.65162 -408.45432 0 303000 -408.45498 -408.45498 46.650795 19.898412 63.905627 56.148347 -408.45498 0 303100 -408.45503 -408.45503 -0.56469876 -4.9924304 15.728953 -12.430619 -408.45503 0 303200 -408.45503 -408.45503 -0.66408273 -0.72096009 1.3230028 -2.5942909 -408.45503 0 303300 -408.45503 -408.45503 -0.00780083 -0.072971655 -0.092460928 0.14203009 -408.45503 0 303400 -408.45503 -408.45503 5.0214716e-05 -0.00046993429 3.6160138e-05 0.0005844183 -408.45503 0 303500 -408.45503 -408.45503 1.0063899e-05 0.00011614737 -7.9534216e-05 -6.4214577e-06 -408.45503 0 303600 -408.45503 -408.45503 -5.0721979e-08 4.5044742e-07 -7.3812389e-07 1.3551053e-07 -408.45503 0 303700 -408.45503 -408.45503 -4.7396097e-09 -1.5008363e-08 2.004951e-09 -1.2154174e-09 -408.45503 0 303724 -408.45503 -408.45503 -1.6382141e-09 -2.2317464e-09 -1.230532e-10 -2.5598426e-09 -408.45503 0 Loop time of 34.4923 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 = -408.454321834 -408.455029546 -408.455029546 Force two-norm initial, final = 0.510904 7.12193e-12 Force max component initial, final = 0.453739 2.18051e-12 Final line search alpha, max atom move = 1 2.18051e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.417 | 32.417 | 32.417 | 0.0 | 93.98 Neigh | 0.35293 | 0.35293 | 0.35293 | 0.0 | 1.02 Comm | 0.54961 | 0.54961 | 0.54961 | 0.0 | 1.59 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.06 Other | | 1.15 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 303724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303724 -408.42909 -408.42909 52.749478 -109.35696 4.3667193 263.23867 -408.42909 0 303800 -408.42928 -408.42928 -3.71661 -4.0801717 -1.5700474 -5.4996109 -408.42928 0 303900 -408.42928 -408.42928 0.84830924 1.1833121 0.62314969 0.73846597 -408.42928 0 304000 -408.42928 -408.42928 -0.044454573 -0.035021563 -0.081039475 -0.017302681 -408.42928 0 304100 -408.42928 -408.42928 0.030462565 0.02931001 0.030054329 0.032023356 -408.42928 0 304200 -408.42928 -408.42928 5.3304266e-06 7.7582473e-06 7.7396724e-06 4.9336001e-07 -408.42928 0 304300 -408.42928 -408.42928 6.0807954e-08 1.1987752e-07 -3.5721316e-08 9.8267654e-08 -408.42928 0 304400 -408.42928 -408.42928 4.0064481e-09 3.1462681e-09 2.0725889e-08 -1.1852813e-08 -408.42928 0 304500 -408.42928 -408.42928 -1.3441125e-08 -1.0459762e-08 -2.0978153e-08 -8.8854612e-09 -408.42928 0 304544 -408.42928 -408.42928 7.7455158e-09 4.5670923e-09 2.4322848e-09 1.623717e-08 -408.42928 0 Loop time of 37.4755 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 = -408.429094914 -408.429279365 -408.429279365 Force two-norm initial, final = 0.25329 1.66441e-11 Force max component initial, final = 0.224263 1.38328e-11 Final line search alpha, max atom move = 1 1.38328e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.209 | 35.209 | 35.209 | 0.0 | 93.95 Neigh | 0.35831 | 0.35831 | 0.35831 | 0.0 | 0.96 Comm | 0.49172 | 0.49172 | 0.49172 | 0.0 | 1.31 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.01 Other | | 1.414 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 304544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304544 -408.43002 -408.43002 0.48209048 5.4664658 0.467005 -4.4871993 -408.43002 0 304600 -408.43003 -408.43003 -2.5507809 -2.147378 -0.31591098 -5.1890537 -408.43003 0 304700 -408.43003 -408.43003 0.2714313 0.44770207 -0.066975476 0.43356732 -408.43003 0 304800 -408.43003 -408.43003 -0.00084671597 0.013480143 -0.029684617 0.013664326 -408.43003 0 304851 -408.43003 -408.43003 -0.004920016 -0.030364607 -0.016375576 0.031980135 -408.43003 0 Loop time of 14.0247 on 1 procs for 307 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 = -408.430018441 -408.430032415 -408.430032415 Force two-norm initial, final = 0.0209048 4.46436e-05 Force max component initial, final = 0.00770842 2.72466e-05 Final line search alpha, max atom move = 1 2.72466e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27222 | 0.27222 | 0.27222 | 0.0 | 1.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.5023 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 304851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304851 -408.45706 -408.45706 -52.20831 119.03613 -3.5471279 -272.11393 -408.45706 0 304900 -408.45725 -408.45725 -15.268568 -11.853287 -17.912416 -16.040001 -408.45725 0 305000 -408.45726 -408.45726 1.5724202 0.71660744 3.4133652 0.5872879 -408.45726 0 305100 -408.45726 -408.45726 -0.10671218 1.7194966 -1.2772427 -0.76239051 -408.45726 0 305200 -408.45726 -408.45726 0.01344451 0.014309961 -0.062047624 0.088071192 -408.45726 0 305209 -408.45726 -408.45726 -0.0086888342 -0.0057732157 -0.02601368 0.0057203927 -408.45726 0 Loop time of 16.7011 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.457060404 -408.457261906 -408.457261906 Force two-norm initial, final = 0.263822 4.89689e-05 Force max component initial, final = 0.231837 2.21625e-05 Final line search alpha, max atom move = 1 2.21625e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.433 | 15.433 | 15.433 | 0.0 | 92.41 Neigh | 0.44295 | 0.44295 | 0.44295 | 0.0 | 2.65 Comm | 0.282 | 0.282 | 0.282 | 0.0 | 1.69 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.01 Other | | 0.5416 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 305209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305209 -408.50969 -408.50969 -103.64473 226.702 -7.805642 -529.83054 -408.50969 0 305300 -408.51041 -408.51041 -3.3924165 -13.164218 -2.9100059 5.8969746 -408.51041 0 305400 -408.51042 -408.51042 -4.4966567 -5.3866744 -1.7873191 -6.3159767 -408.51042 0 305500 -408.51042 -408.51042 -2.7948029 -4.1374632 -0.098276985 -4.1486685 -408.51042 0 305600 -408.51042 -408.51042 0.23833883 -0.45051539 -0.11828381 1.2838157 -408.51042 0 305700 -408.51042 -408.51042 0.13110553 0.26159127 0.2715108 -0.13978548 -408.51042 0 305800 -408.51042 -408.51042 0.022147362 -0.052441877 0.073238135 0.045645826 -408.51042 0 305900 -408.51042 -408.51042 0.0076584996 0.017742264 0.0097152659 -0.0044820314 -408.51042 0 306000 -408.51042 -408.51042 -1.2088323e-05 -1.3548682e-05 -9.3245358e-06 -1.3391753e-05 -408.51042 0 306100 -408.51042 -408.51042 2.7318087e-08 1.2211608e-07 7.9954796e-08 -1.2011662e-07 -408.51042 0 306113 -408.51042 -408.51042 1.9811169e-09 -3.2001864e-09 4.1430561e-09 5.0004809e-09 -408.51042 0 Loop time of 41.6706 on 1 procs for 904 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 = -408.509693118 -408.510421747 -408.510421747 Force two-norm initial, final = 0.510832 1.54488e-11 Force max component initial, final = 0.451383 4.26029e-12 Final line search alpha, max atom move = 1 4.26029e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.06 | 39.06 | 39.06 | 0.0 | 93.73 Neigh | 0.44598 | 0.44598 | 0.44598 | 0.0 | 1.07 Comm | 0.45254 | 0.45254 | 0.45254 | 0.0 | 1.09 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0022876 | 0.0022876 | 0.0022876 | 0.0 | 0.01 Other | | 1.709 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 38 Dangerous builds = 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 : 306113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306113 -408.5869 -408.5869 -152.07513 323.97051 -9.6354108 -770.56051 -408.5869 0 306200 -408.58842 -408.58842 2.0814647 -35.837308 -24.195437 66.277139 -408.58842 0 306300 -408.58845 -408.58845 -0.18254832 0.5320472 -2.2258603 1.1461681 -408.58845 0 306400 -408.58845 -408.58845 -0.048105179 -0.015489403 -0.096310054 -0.032516079 -408.58845 0 306500 -408.58845 -408.58845 0.00036453458 -0.0018682533 0.00045093405 0.0025109229 -408.58845 0 306600 -408.58845 -408.58845 5.9118225e-07 -2.9896876e-05 -1.0333915e-05 4.2004338e-05 -408.58845 0 306662 -408.58845 -408.58845 3.0253077e-07 8.2176843e-07 3.9868621e-07 -3.1286232e-07 -408.58845 0 Loop time of 26.4606 on 1 procs for 549 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 = -408.586904263 -408.588450759 -408.588450759 Force two-norm initial, final = 0.740783 8.45845e-10 Force max component initial, final = 0.656401 6.99831e-10 Final line search alpha, max atom move = 1 6.99831e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.553 | 24.553 | 24.553 | 0.0 | 92.79 Neigh | 0.55645 | 0.55645 | 0.55645 | 0.0 | 2.10 Comm | 0.2689 | 0.2689 | 0.2689 | 0.0 | 1.02 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.01 Other | | 1.08 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 306662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306662 -408.68698 -408.68698 -197.44073 406.0521 -7.7943656 -990.57994 -408.68698 0 306700 -408.68935 -408.68935 73.85192 106.74397 15.439114 99.372672 -408.68935 0 306800 -408.68955 -408.68955 -9.0317802 -9.8318766 -10.902171 -6.3612933 -408.68955 0 306900 -408.68956 -408.68956 1.7309121 3.4165566 1.3637089 0.41247069 -408.68956 0 307000 -408.68956 -408.68956 1.8038744 0.30521826 3.4761439 1.6302611 -408.68956 0 307100 -408.68956 -408.68956 -0.40747141 0.18069422 -0.47823565 -0.92487279 -408.68956 0 307200 -408.68956 -408.68956 -0.00089357877 0.035037019 -0.01954587 -0.018171885 -408.68956 0 307300 -408.68956 -408.68956 0.0045967787 -0.026455748 0.045097337 -0.0048512529 -408.68956 0 307400 -408.68956 -408.68956 0.00018243971 -0.0021648684 -0.0018355562 0.0045477438 -408.68956 0 307500 -408.68956 -408.68956 1.908412e-07 2.3158286e-07 1.7232944e-07 1.686113e-07 -408.68956 0 307546 -408.68956 -408.68956 -7.8726046e-09 2.032242e-09 -1.3256838e-08 -1.2393218e-08 -408.68956 0 Loop time of 43.341 on 1 procs for 884 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 = -408.686982192 -408.689559426 -408.689559426 Force two-norm initial, final = 0.948733 1.82276e-11 Force max component initial, final = 0.843697 1.12897e-11 Final line search alpha, max atom move = 1 1.12897e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.65 | 39.65 | 39.65 | 0.0 | 91.48 Neigh | 1.2945 | 1.2945 | 1.2945 | 0.0 | 2.99 Comm | 0.59875 | 0.59875 | 0.59875 | 0.0 | 1.38 Output | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.00 Modify | 0.0027277 | 0.0027277 | 0.0027277 | 0.0 | 0.01 Other | | 1.794 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307546 -408.80742 -408.80742 -232.81413 474.2497 -1.022568 -1171.6695 -408.80742 0 307600 -408.81092 -408.81092 -12.702229 74.413587 -101.7084 -10.811873 -408.81092 0 307700 -408.81111 -408.81111 -5.2689902 -9.8537037 -2.2761003 -3.6771666 -408.81111 0 307800 -408.81111 -408.81111 4.5014841 3.0628629 5.0197551 5.4218344 -408.81111 0 307900 -408.81111 -408.81111 -0.13855265 -0.14349423 -0.14654812 -0.12561559 -408.81111 0 308000 -408.81111 -408.81111 0.020702512 0.023144408 0.01795636 0.021006768 -408.81111 0 308100 -408.81111 -408.81111 7.4520327e-05 0.0011882979 -0.00078436006 -0.00018037681 -408.81111 0 308200 -408.81111 -408.81111 6.2645027e-05 -0.00011426458 0.0002056464 9.655326e-05 -408.81111 0 308268 -408.81111 -408.81111 2.5814082e-07 -8.5739065e-07 -1.2349334e-06 2.8667465e-06 -408.81111 0 Loop time of 33.4424 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 = -408.807423748 -408.811114661 -408.811114661 Force two-norm initial, final = 1.12066 5.69517e-09 Force max component initial, final = 0.997739 2.44148e-09 Final line search alpha, max atom move = 1 2.44148e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.954 | 30.954 | 30.954 | 0.0 | 92.56 Neigh | 0.78094 | 0.78094 | 0.78094 | 0.0 | 2.34 Comm | 0.44577 | 0.44577 | 0.44577 | 0.0 | 1.33 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.01 Other | | 1.26 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71450 ave 71450 max 71450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71450 Ave neighs/atom = 615.948 Neighbor list builds = 67 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 : 308268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308268 -408.94456 -408.94456 -261.19278 516.75873 10.413312 -1310.7504 -408.94456 0 308300 -408.94877 -408.94877 13.756696 -60.774117 18.287358 83.756848 -408.94877 0 308400 -408.94928 -408.94928 1.7101218 1.0754685 -2.8782928 6.9331897 -408.94928 0 308500 -408.9493 -408.9493 -0.64069162 -0.94729283 -0.84064639 -0.13413566 -408.9493 0 308600 -408.9493 -408.9493 -1.1197968 -0.16578473 -0.91900687 -2.2745988 -408.9493 0 308700 -408.9493 -408.9493 0.044195703 0.04366592 0.12327078 -0.034349586 -408.9493 0 308785 -408.9493 -408.9493 -0.041810309 -0.04728724 -0.12338585 0.045242169 -408.9493 0 Loop time of 24.4561 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 = -408.944563568 -408.949304889 -408.949304889 Force two-norm initial, final = 1.25003 0.000119229 Force max component initial, final = 1.11592 0.000105028 Final line search alpha, max atom move = 1 0.000105028 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.239 | 22.239 | 22.239 | 0.0 | 90.93 Neigh | 1.0947 | 1.0947 | 1.0947 | 0.0 | 4.48 Comm | 0.31335 | 0.31335 | 0.31335 | 0.0 | 1.28 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.8075 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308785 -409.09342 -409.09342 -279.38118 529.89682 28.790719 -1396.8311 -409.09342 0 308800 -409.09774 -409.09774 -15.177282 -227.09449 87.127531 94.435111 -409.09774 0 308900 -409.09891 -409.09891 -1.6813615 -12.325085 -5.424261 12.705261 -409.09891 0 309000 -409.09895 -409.09895 -0.39211118 1.8786715 -3.0840007 0.028995623 -409.09895 0 309100 -409.09895 -409.09895 1.0418311 2.9678321 0.50241471 -0.34475339 -409.09895 0 309200 -409.09895 -409.09895 -0.023258563 0.010552726 -0.034714673 -0.045613743 -409.09895 0 309300 -409.09895 -409.09895 0.00027684913 0.00020600521 0.00042632534 0.00019821683 -409.09895 0 309400 -409.09895 -409.09895 2.2888293e-06 -9.3932589e-06 -9.0738729e-06 2.533362e-05 -409.09895 0 309500 -409.09895 -409.09895 -3.3747828e-06 -3.6234721e-06 -5.5922679e-06 -9.086084e-07 -409.09895 0 309555 -409.09895 -409.09895 4.5400871e-07 7.2976872e-07 2.2514471e-07 4.0711269e-07 -409.09895 0 Loop time of 35.6471 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.093421492 -409.09895306 -409.09895306 Force two-norm initial, final = 1.32678 7.49228e-10 Force max component initial, final = 1.1889 6.20814e-10 Final line search alpha, max atom move = 1 6.20814e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.032 | 33.032 | 33.032 | 0.0 | 92.66 Neigh | 0.93618 | 0.93618 | 0.93618 | 0.0 | 2.63 Comm | 0.42382 | 0.42382 | 0.42382 | 0.0 | 1.19 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 0.01 Other | | 1.253 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 309555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309555 -409.2474 -409.2474 -286.84746 507.08639 54.768748 -1422.3975 -409.2474 0 309600 -409.25275 -409.25275 67.272638 18.803248 135.31263 47.702033 -409.25275 0 309700 -409.25324 -409.25324 -17.367357 47.974944 -59.028403 -41.048612 -409.25324 0 309800 -409.25326 -409.25326 0.50517454 -0.49190126 -0.33496322 2.3423881 -409.25326 0 309900 -409.25327 -409.25327 2.8206237 3.7191381 2.566838 2.175895 -409.25327 0 310000 -409.25327 -409.25327 -0.048987457 0.17161038 -0.28512753 -0.033445217 -409.25327 0 310100 -409.25327 -409.25327 -0.00012308933 -0.0010855617 0.001547381 -0.00083108725 -409.25327 0 310170 -409.25327 -409.25327 -2.4908754e-06 -1.7993304e-05 9.1074088e-06 1.4132686e-06 -409.25327 0 Loop time of 29.1779 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 = -409.247397755 -409.253266952 -409.253266952 Force two-norm initial, final = 1.34294 3.13573e-08 Force max component initial, final = 1.21035 1.53027e-08 Final line search alpha, max atom move = 1 1.53027e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.54 | 26.54 | 26.54 | 0.0 | 90.96 Neigh | 1.1718 | 1.1718 | 1.1718 | 0.0 | 4.02 Comm | 0.415 | 0.415 | 0.415 | 0.0 | 1.42 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.00 Other | | 1.049 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 108 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 : 310170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310170 -409.39834 -409.39834 -277.58152 447.55344 90.149638 -1370.4476 -409.39834 0 310200 -409.40322 -409.40322 42.549376 191.65704 28.032886 -92.041793 -409.40322 0 310300 -409.40388 -409.40388 -14.553783 -20.426231 11.136822 -34.371938 -409.40388 0 310400 -409.40393 -409.40393 -0.17321903 -0.11200192 4.6843812 -5.0920363 -409.40393 0 310500 -409.40394 -409.40394 1.4611717 0.74371542 2.736332 0.9034678 -409.40394 0 310600 -409.40394 -409.40394 0.12579741 2.113109 0.045230607 -1.7809474 -409.40394 0 310700 -409.40394 -409.40394 -0.0045086943 0.038764738 -0.00035872113 -0.0519321 -409.40394 0 310800 -409.40394 -409.40394 -0.086827999 -0.044968746 -0.12556112 -0.089954134 -409.40394 0 310900 -409.40394 -409.40394 0.0041963341 0.0055041766 0.0029701601 0.0041146654 -409.40394 0 311000 -409.40394 -409.40394 -4.2324651e-08 -9.9922626e-07 2.7700812e-07 5.9524418e-07 -409.40394 0 311067 -409.40394 -409.40394 -3.8396411e-09 1.9760015e-09 -8.8204741e-09 -4.6744506e-09 -409.40394 0 Loop time of 42.0612 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 = -409.398344681 -409.403938535 -409.403938535 Force two-norm initial, final = 1.28534 1.67727e-11 Force max component initial, final = 1.16584 7.50207e-12 Final line search alpha, max atom move = 1 7.50207e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.283 | 38.283 | 38.283 | 0.0 | 91.02 Neigh | 1.5346 | 1.5346 | 1.5346 | 0.0 | 3.65 Comm | 0.63012 | 0.63012 | 0.63012 | 0.0 | 1.50 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.05 Other | | 1.591 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 130 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 : 311067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311067 -409.53687 -409.53687 -252.01944 347.10554 134.56183 -1237.7257 -409.53687 0 311100 -409.54114 -409.54114 33.888577 32.563464 70.458512 -1.356246 -409.54114 0 311200 -409.54154 -409.54154 -0.84415593 5.482494 3.5925121 -11.607474 -409.54154 0 311300 -409.54154 -409.54154 2.986712 1.6680783 3.1870021 4.1050555 -409.54154 0 311400 -409.54154 -409.54154 -0.47153215 -0.54899327 0.2438036 -1.1094068 -409.54154 0 311500 -409.54154 -409.54154 0.081886694 0.026262492 0.1545764 0.064821192 -409.54154 0 311600 -409.54154 -409.54154 0.0024624902 -0.01674507 0.0063216457 0.017810895 -409.54154 0 311700 -409.54154 -409.54154 -0.00015261211 -0.0001769471 -0.00012305953 -0.00015782972 -409.54154 0 311800 -409.54154 -409.54154 4.5952807e-07 1.3168898e-06 1.649536e-06 -1.5878415e-06 -409.54154 0 311900 -409.54154 -409.54154 -3.6744624e-10 -1.3577715e-08 1.469965e-08 -2.2242735e-09 -409.54154 0 311915 -409.54154 -409.54154 -7.5985542e-09 -1.3643836e-08 -7.2006836e-09 -1.9511426e-09 -409.54154 0 Loop time of 39.294 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536869833 -409.541541906 -409.541541906 Force two-norm initial, final = 1.15173 1.50976e-11 Force max component initial, final = 1.05267 1.15989e-11 Final line search alpha, max atom move = 1 1.15989e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.412 | 36.412 | 36.412 | 0.0 | 92.67 Neigh | 0.91566 | 0.91566 | 0.91566 | 0.0 | 2.33 Comm | 0.62279 | 0.62279 | 0.62279 | 0.0 | 1.58 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.06 Other | | 1.32 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 311915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311915 -409.65308 -409.65308 -209.69481 207.98177 186.18855 -1023.2548 -409.65308 0 312000 -409.65631 -409.65631 4.2210708 6.8511648 1.6989544 4.1130933 -409.65631 0 312100 -409.65635 -409.65635 -0.33713725 -1.7398524 -2.2571515 2.9855921 -409.65635 0 312200 -409.65635 -409.65635 0.07611886 -0.41303229 0.18585616 0.45553271 -409.65635 0 312300 -409.65635 -409.65635 -0.027171916 -0.045973654 -0.038375161 0.0028330681 -409.65635 0 312400 -409.65635 -409.65635 -0.012283465 -0.014547043 -0.017014418 -0.0052889335 -409.65635 0 312500 -409.65635 -409.65635 -0.0025427818 -0.012345231 0.0076833966 -0.0029665109 -409.65635 0 312600 -409.65635 -409.65635 -0.0017468894 -0.00092395751 -0.0013350713 -0.0029816394 -409.65635 0 312700 -409.65635 -409.65635 9.4985337e-08 -2.7499807e-08 2.8753903e-08 2.8370192e-07 -409.65635 0 312800 -409.65635 -409.65635 -5.0443172e-09 -6.6115111e-09 -5.2409901e-09 -3.2804503e-09 -409.65635 0 312814 -409.65635 -409.65635 2.3431739e-08 1.8998944e-08 2.05009e-08 3.0795372e-08 -409.65635 0 Loop time of 41.3762 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653082393 -409.65634786 -409.65634786 Force two-norm initial, final = 0.946499 3.58917e-11 Force max component initial, final = 0.870076 2.61902e-11 Final line search alpha, max atom move = 1 2.61902e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.593 | 38.593 | 38.593 | 0.0 | 93.27 Neigh | 0.7225 | 0.7225 | 0.7225 | 0.0 | 1.75 Comm | 0.54484 | 0.54484 | 0.54484 | 0.0 | 1.32 Output | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.00 Modify | 0.022517 | 0.022517 | 0.022517 | 0.0 | 0.05 Other | | 1.493 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 312814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312814 -409.73809 -409.73809 -157.05852 33.881041 242.25998 -747.31658 -409.73809 0 312900 -409.73981 -409.73981 1.9709722 -18.470876 23.218105 1.1656882 -409.73981 0 313000 -409.73984 -409.73984 0.64443116 2.4783143 -4.5780737 4.0330529 -409.73984 0 313100 -409.73984 -409.73984 -1.7889187 -3.9004572 -0.069682887 -1.3966159 -409.73984 0 313200 -409.73984 -409.73984 -0.34980248 -0.6004227 0.32622664 -0.7752114 -409.73984 0 313300 -409.73984 -409.73984 -0.0029634841 -0.076384974 0.18829427 -0.12079975 -409.73984 0 313361 -409.73984 -409.73984 -0.00046977981 -0.0026148173 0.011441732 -0.010236254 -409.73984 0 Loop time of 25.757 on 1 procs for 547 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 = -409.738088141 -409.739841304 -409.739841304 Force two-norm initial, final = 0.700792 1.76016e-05 Force max component initial, final = 0.635334 9.72515e-06 Final line search alpha, max atom move = 1 9.72515e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.689 | 23.689 | 23.689 | 0.0 | 91.97 Neigh | 0.60465 | 0.60465 | 0.60465 | 0.0 | 2.35 Comm | 0.46311 | 0.46311 | 0.46311 | 0.0 | 1.80 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0020213 | 0.0020213 | 0.0020213 | 0.0 | 0.01 Other | | 0.9981 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313361 -409.78572 -409.78572 -86.045238 -146.98646 298.95962 -410.10888 -409.78572 0 313400 -409.78625 -409.78625 2.1949162 -0.38903597 -23.120713 30.094498 -409.78625 0 313500 -409.78629 -409.78629 -0.20603567 -1.9647069 -2.1816114 3.5282113 -409.78629 0 313600 -409.78629 -409.78629 -1.8216127 -1.2934499 -2.8136519 -1.3577363 -409.78629 0 313700 -409.78629 -409.78629 -0.33647384 -1.3680704 1.8426316 -1.4839827 -409.78629 0 313800 -409.78629 -409.78629 0.03796837 0.069946518 -0.023871371 0.067829964 -409.78629 0 313900 -409.78629 -409.78629 0.2251818 0.26153425 0.18608848 0.22792266 -409.78629 0 314000 -409.78629 -409.78629 0.0025560808 -0.019441752 0.037926113 -0.010816118 -409.78629 0 314100 -409.78629 -409.78629 1.879653e-05 0.00040476898 0.00053882271 -0.00088720211 -409.78629 0 314200 -409.78629 -409.78629 -1.3291872e-07 -1.6811702e-07 -1.1440501e-07 -1.1623413e-07 -409.78629 0 314300 -409.78629 -409.78629 1.6027965e-09 1.0862897e-09 -8.1347824e-10 4.5355781e-09 -409.78629 0 314314 -409.78629 -409.78629 1.7081171e-08 6.9359616e-09 3.9766746e-08 4.5408048e-09 -409.78629 0 Loop time of 46.2249 on 1 procs for 953 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 = -409.785717689 -409.786294394 -409.786294394 Force two-norm initial, final = 0.464721 3.51387e-11 Force max component initial, final = 0.348612 3.37965e-11 Final line search alpha, max atom move = 1 3.37965e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.104 | 43.104 | 43.104 | 0.0 | 93.25 Neigh | 0.72452 | 0.72452 | 0.72452 | 0.0 | 1.57 Comm | 0.61571 | 0.61571 | 0.61571 | 0.0 | 1.33 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.05 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.05 Other | | 1.737 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 314314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314314 -409.79418 -409.79418 -19.082393 -331.20292 345.24099 -71.285245 -409.79418 0 314400 -409.79427 -409.79427 -1.8160247 -1.2269996 -2.691774 -1.5293006 -409.79427 0 314500 -409.79427 -409.79427 0.13497081 -0.01232618 0.22486055 0.19237805 -409.79427 0 314600 -409.79427 -409.79427 0.10379901 0.17994174 -0.0086663946 0.14012167 -409.79427 0 314700 -409.79427 -409.79427 -0.0048984657 -0.0038198028 -0.0048544857 -0.0060211086 -409.79427 0 314800 -409.79427 -409.79427 6.240905e-06 -1.0256728e-05 -6.344072e-05 9.2420163e-05 -409.79427 0 314864 -409.79427 -409.79427 -3.6508146e-06 3.1928207e-05 4.5760416e-06 -4.7456692e-05 -409.79427 0 Loop time of 26.244 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 = -409.794176629 -409.794271943 -409.794271943 Force two-norm initial, final = 0.412477 1.30726e-07 Force max component initial, final = 0.293452 4.03381e-08 Final line search alpha, max atom move = 1 4.03381e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.746 | 24.746 | 24.746 | 0.0 | 94.29 Neigh | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.47 Comm | 0.38299 | 0.38299 | 0.38299 | 0.0 | 1.46 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.08 Other | | 0.9709 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 314864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314864 -409.76655 -409.76655 50.874726 -480.6288 380.42851 252.82447 -409.76655 0 314900 -409.76684 -409.76684 -10.363511 -20.41127 -8.7166322 -1.9626319 -409.76684 0 315000 -409.76686 -409.76686 -0.89491737 1.0822747 -2.2449124 -1.5221144 -409.76686 0 315100 -409.76686 -409.76686 0.00030245249 -0.031032597 -0.020656347 0.052596301 -409.76686 0 315200 -409.76686 -409.76686 -0.087238933 -0.11634382 -0.06351462 -0.081858365 -409.76686 0 315300 -409.76686 -409.76686 -4.7821298e-08 9.6842788e-07 -1.4290148e-06 3.1712298e-07 -409.76686 0 315400 -409.76686 -409.76686 5.1495523e-08 1.3419497e-07 8.1563682e-08 -6.1272081e-08 -409.76686 0 315407 -409.76686 -409.76686 -1.3376806e-07 -3.6006112e-08 -2.9374207e-07 -7.1556015e-08 -409.76686 0 Loop time of 26.3 on 1 procs for 543 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 = -409.766545784 -409.766856922 -409.766856922 Force two-norm initial, final = 0.568681 2.6258e-10 Force max component initial, final = 0.408524 2.4963e-10 Final line search alpha, max atom move = 1 2.4963e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.6 | 24.6 | 24.6 | 0.0 | 93.54 Neigh | 0.44065 | 0.44065 | 0.44065 | 0.0 | 1.68 Comm | 0.24101 | 0.24101 | 0.24101 | 0.0 | 0.92 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.021956 | 0.021956 | 0.021956 | 0.0 | 0.08 Other | | 0.9961 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315407 -409.70996 -409.70996 104.38512 -596.23572 392.87223 516.51883 -409.70996 0 315500 -409.71089 -409.71089 -26.302478 -43.394853 -37.250812 1.73823 -409.71089 0 315600 -409.71091 -409.71091 0.36449352 1.2787789 0.028915609 -0.21421391 -409.71091 0 315700 -409.71091 -409.71091 0.4158311 -0.0013058248 0.093811765 1.1549874 -409.71091 0 315800 -409.71091 -409.71091 0.002086433 0.080131842 -0.02718099 -0.046691553 -409.71091 0 315900 -409.71091 -409.71091 7.8980278e-06 3.348972e-05 7.9025102e-05 -8.8820739e-05 -409.71091 0 316000 -409.71091 -409.71091 1.7835874e-07 6.6878467e-07 2.0403285e-06 -2.1740369e-06 -409.71091 0 316012 -409.71091 -409.71091 4.5048508e-07 1.0077169e-07 6.1121114e-07 6.3947242e-07 -409.71091 0 Loop time of 29.3384 on 1 procs for 605 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 = -409.70996151 -409.710906411 -409.710906411 Force two-norm initial, final = 0.763477 9.41661e-10 Force max component initial, final = 0.506807 5.43505e-10 Final line search alpha, max atom move = 1 5.43505e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.009 | 27.009 | 27.009 | 0.0 | 92.06 Neigh | 0.51163 | 0.51163 | 0.51163 | 0.0 | 1.74 Comm | 0.55003 | 0.55003 | 0.55003 | 0.0 | 1.87 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.01 Other | | 1.266 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 316012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316012 -409.64353 -409.64353 128.47864 -8.7157837 -217.12002 611.27171 -409.64353 0 316100 -409.64464 -409.64464 2.0967938 -10.758776 -19.16559 36.214747 -409.64464 0 316200 -409.64464 -409.64464 -1.5935809 -1.9812058 -0.85796532 -1.9415716 -409.64464 0 316300 -409.64464 -409.64464 0.31045356 0.24734264 0.27029188 0.41372617 -409.64464 0 316400 -409.64464 -409.64464 0.077352555 0.18732598 0.1371032 -0.092371507 -409.64464 0 316500 -409.64464 -409.64464 1.1740007e-06 -1.6182289e-05 -2.7353385e-05 4.7057676e-05 -409.64464 0 316600 -409.64464 -409.64464 1.0175394e-06 7.8384521e-07 1.3451328e-06 9.2364019e-07 -409.64464 0 316682 -409.64464 -409.64464 -9.9515006e-09 8.4122757e-08 -8.7688636e-08 -2.6288623e-08 -409.64464 0 Loop time of 32.4967 on 1 procs for 670 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 = -409.643528159 -409.644644878 -409.644644878 Force two-norm initial, final = 0.577577 1.06285e-10 Force max component initial, final = 0.51963 7.45577e-11 Final line search alpha, max atom move = 1 7.45577e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.087 | 30.087 | 30.087 | 0.0 | 92.58 Neigh | 0.73843 | 0.73843 | 0.73843 | 0.0 | 2.27 Comm | 0.51266 | 0.51266 | 0.51266 | 0.0 | 1.58 Output | 0.020696 | 0.020696 | 0.020696 | 0.0 | 0.06 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.00 Other | | 1.137 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316682 -409.55632 -409.55632 164.47952 -646.20842 332.75595 806.89103 -409.55632 0 316700 -409.55809 -409.55809 -15.046435 -35.082187 -13.7875 3.7303812 -409.55809 0 316800 -409.55833 -409.55833 9.5887083 2.6145896 -7.9947718 34.146307 -409.55833 0 316900 -409.55835 -409.55835 -0.69849559 2.4720788 -1.4550504 -3.1125152 -409.55835 0 317000 -409.55835 -409.55835 0.26823571 -0.80663403 1.5007924 0.11054877 -409.55835 0 317100 -409.55835 -409.55835 -0.65417251 -0.95178235 -0.67380674 -0.33692845 -409.55835 0 317200 -409.55835 -409.55835 -0.019808383 -0.016432455 -0.038067777 -0.0049249159 -409.55835 0 317292 -409.55835 -409.55835 -0.0008587496 5.4898403e-05 -0.0010995349 -0.0015316123 -409.55835 0 Loop time of 30.5951 on 1 procs for 610 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 = -409.556323498 -409.558353665 -409.558353665 Force two-norm initial, final = 0.950939 1.65271e-06 Force max component initial, final = 0.685991 1.30194e-06 Final line search alpha, max atom move = 1 1.30194e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.481 | 27.481 | 27.481 | 0.0 | 89.82 Neigh | 1.4849 | 1.4849 | 1.4849 | 0.0 | 4.85 Comm | 0.50918 | 0.50918 | 0.50918 | 0.0 | 1.66 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.01 Other | | 1.118 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317292 -409.4621 -409.4621 182.57121 -656.97704 315.69933 888.99136 -409.4621 0 317300 -409.46392 -409.46392 41.173473 -101.07891 120.83873 103.7606 -409.46392 0 317400 -409.46446 -409.46446 -11.224513 15.408948 -20.134594 -28.947892 -409.46446 0 317500 -409.46447 -409.46447 -0.26369939 -1.3381407 -2.4252363 2.9722788 -409.46447 0 317600 -409.46447 -409.46447 -0.18851874 -0.14142041 0.030877195 -0.455013 -409.46447 0 317700 -409.46447 -409.46447 0.37297868 0.85372976 -0.72811467 0.99332095 -409.46447 0 317800 -409.46447 -409.46447 0.0016205429 0.084986851 -0.057273887 -0.022851335 -409.46447 0 317900 -409.46447 -409.46447 -0.0020773466 -0.0037684515 -0.0036138779 0.0011502895 -409.46447 0 318000 -409.46447 -409.46447 -1.0362186e-05 -1.8463202e-05 -1.6437569e-05 3.8142114e-06 -409.46447 0 318100 -409.46447 -409.46447 -3.2123804e-08 -6.9978379e-08 -1.0794303e-07 8.1549992e-08 -409.46447 0 318102 -409.46447 -409.46447 -1.4719026e-08 -1.0378112e-08 -1.5435505e-08 -1.8343462e-08 -409.46447 0 Loop time of 39.0013 on 1 procs for 810 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 = -409.462103085 -409.46446674 -409.46446674 Force two-norm initial, final = 1.00849 3.19231e-11 Force max component initial, final = 0.755888 1.55948e-11 Final line search alpha, max atom move = 1 1.55948e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.404 | 36.404 | 36.404 | 0.0 | 93.34 Neigh | 0.69247 | 0.69247 | 0.69247 | 0.0 | 1.78 Comm | 0.47759 | 0.47759 | 0.47759 | 0.0 | 1.22 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.00 Other | | 1.425 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318102 -409.36933 -409.36933 179.30704 -627.14968 283.8637 881.20709 -409.36933 0 318200 -409.37159 -409.37159 2.658062 14.304495 2.9452342 -9.2755429 -409.37159 0 318300 -409.37161 -409.37161 0.60182717 0.48343351 1.3393367 -0.017288672 -409.37161 0 318400 -409.37161 -409.37161 0.6015562 1.2585515 0.015829696 0.53028738 -409.37161 0 318455 -409.37161 -409.37161 -0.00061133065 -0.0026670047 0.021822784 -0.020989771 -409.37161 0 Loop time of 16.8639 on 1 procs for 353 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 = -409.369329694 -409.371606861 -409.371606861 Force two-norm initial, final = 0.982128 2.73159e-05 Force max component initial, final = 0.74938 1.85579e-05 Final line search alpha, max atom move = 1 1.85579e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 90.43 Neigh | 0.81913 | 0.81913 | 0.81913 | 0.0 | 4.86 Comm | 0.19269 | 0.19269 | 0.19269 | 0.0 | 1.14 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.01 Other | | 0.6004 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 318455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318455 -409.28505 -409.28505 165.12464 -555.01161 242.60809 807.77743 -409.28505 0 318500 -409.28687 -409.28687 16.249159 38.818017 -14.109484 24.038942 -409.28687 0 318600 -409.28692 -409.28692 1.1591858 2.3888717 -0.5351987 1.6238845 -409.28692 0 318700 -409.28692 -409.28692 -1.1569667 -0.81253629 -1.7936032 -0.86476062 -409.28692 0 318800 -409.28692 -409.28692 -0.13766568 -0.25183576 -0.076795582 -0.084365703 -409.28692 0 318900 -409.28692 -409.28692 0.00079964458 -0.0028020437 0.0017012222 0.0034997553 -409.28692 0 319000 -409.28692 -409.28692 0.00055066718 0.0057678142 0.0025334948 -0.0066493074 -409.28692 0 319100 -409.28692 -409.28692 0.0032238736 0.0041474168 0.0042329571 0.0012912469 -409.28692 0 319157 -409.28692 -409.28692 -8.3392778e-05 3.5388381e-05 -0.00041876685 0.00013320013 -409.28692 0 Loop time of 32.2681 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.285047157 -409.286923412 -409.286923412 Force two-norm initial, final = 0.887436 5.29731e-07 Force max component initial, final = 0.687037 3.56174e-07 Final line search alpha, max atom move = 1 3.56174e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.973 | 29.973 | 29.973 | 0.0 | 92.89 Neigh | 0.62383 | 0.62383 | 0.62383 | 0.0 | 1.93 Comm | 0.48993 | 0.48993 | 0.48993 | 0.0 | 1.52 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.00 Other | | 1.179 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319157 -409.21468 -409.21468 139.99187 -455.32278 195.97155 679.32683 -409.21468 0 319200 -409.21592 -409.21592 -27.979484 -166.86892 1.2569782 81.673486 -409.21592 0 319300 -409.21599 -409.21599 1.8128939 0.5150469 3.018435 1.9051998 -409.21599 0 319400 -409.21599 -409.21599 -0.046219354 -0.12342615 -0.18861572 0.17338381 -409.21599 0 319500 -409.21599 -409.21599 0.025814158 -0.010466142 0.048607219 0.039301397 -409.21599 0 319564 -409.21599 -409.21599 0.00099374302 -0.0014898404 -0.00094061575 0.0054116852 -409.21599 0 Loop time of 18.8882 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 = -409.21467578 -409.215986018 -409.215986018 Force two-norm initial, final = 0.739476 4.8653e-06 Force max component initial, final = 0.577866 4.60301e-06 Final line search alpha, max atom move = 1 4.60301e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.428 | 17.428 | 17.428 | 0.0 | 92.27 Neigh | 0.53417 | 0.53417 | 0.53417 | 0.0 | 2.83 Comm | 0.27584 | 0.27584 | 0.27584 | 0.0 | 1.46 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.00 Other | | 0.649 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 319564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319564 -409.16214 -409.16214 103.48871 -336.53031 139.37648 507.61995 -409.16214 0 319600 -409.16283 -409.16283 -12.973069 -16.109543 -13.842074 -8.9675912 -409.16283 0 319700 -409.16287 -409.16287 -1.8236687 0.57065656 -9.8282561 3.7865934 -409.16287 0 319800 -409.16287 -409.16287 -0.038345044 -1.456694 0.30282524 1.0388336 -409.16287 0 319900 -409.16287 -409.16287 0.22130122 -0.15080001 0.33206326 0.48264042 -409.16287 0 320000 -409.16287 -409.16287 0.014400209 0.030081814 -0.026450912 0.039569727 -409.16287 0 320100 -409.16287 -409.16287 2.660874e-05 0.00040509564 0.0052199091 -0.0055451785 -409.16287 0 320158 -409.16287 -409.16287 0.0002976281 0.0011154824 0.0035597837 -0.0037823818 -409.16287 0 Loop time of 27.1476 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 = -409.162137809 -409.162869595 -409.162869595 Force two-norm initial, final = 0.549697 4.58285e-06 Force max component initial, final = 0.431856 3.21764e-06 Final line search alpha, max atom move = 1 3.21764e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.546 | 25.546 | 25.546 | 0.0 | 94.10 Neigh | 0.3065 | 0.3065 | 0.3065 | 0.0 | 1.13 Comm | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.08 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.06 Other | | 0.9843 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 28 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320158 -409.13002 -409.13002 63.683692 -204.29506 83.779623 311.56651 -409.13002 0 320200 -409.13029 -409.13029 21.230368 -29.092109 41.382805 51.400407 -409.13029 0 320300 -409.1303 -409.1303 -1.5661018 -0.47639091 -5.0509155 0.8290009 -409.1303 0 320400 -409.1303 -409.1303 3.1696981 3.5046819 2.2384284 3.7659839 -409.1303 0 320500 -409.1303 -409.1303 0.36562255 0.029378112 0.53733526 0.53015428 -409.1303 0 320600 -409.1303 -409.1303 0.0085179154 0.013229901 0.0092023055 0.0031215396 -409.1303 0 320700 -409.1303 -409.1303 0.0032758717 -0.0097526811 -0.00062537025 0.020205666 -409.1303 0 320717 -409.1303 -409.1303 -0.0018369713 0.017704355 0.011362648 -0.034577917 -409.1303 0 Loop time of 25.5094 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 = -409.130020509 -409.1303012 -409.1303012 Force two-norm initial, final = 0.336252 3.46079e-05 Force max component initial, final = 0.265088 2.94186e-05 Final line search alpha, max atom move = 1 2.94186e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.739 | 23.739 | 23.739 | 0.0 | 93.06 Neigh | 0.37976 | 0.37976 | 0.37976 | 0.0 | 1.49 Comm | 0.51316 | 0.51316 | 0.51316 | 0.0 | 2.01 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.00 Other | | 0.8755 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 320717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320717 -409.11978 -409.11978 22.081275 -64.364827 27.06681 103.54184 -409.11978 0 320800 -409.11981 -409.11981 3.4907846 6.40095 6.6768653 -2.6054617 -409.11981 0 320900 -409.11981 -409.11981 0.43260316 0.50478501 0.2472709 0.54575358 -409.11981 0 321000 -409.11981 -409.11981 0.31307378 0.051192644 0.63347697 0.25455171 -409.11981 0 321100 -409.11981 -409.11981 -3.0310643e-05 0.013304401 -0.0091966363 -0.0041986963 -409.11981 0 321200 -409.11981 -409.11981 0.0051725814 0.0018840925 0.0047511167 0.0088825348 -409.11981 0 321300 -409.11981 -409.11981 0.0014553265 0.0028264716 0.00074564699 0.00079386094 -409.11981 0 321400 -409.11981 -409.11981 2.6273055e-05 7.2327178e-05 8.5535987e-05 -7.9044001e-05 -409.11981 0 321464 -409.11981 -409.11981 8.9652196e-06 9.1518805e-06 7.9484834e-06 9.7952948e-06 -409.11981 0 Loop time of 33.6859 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 = -409.119775413 -409.119813477 -409.119813477 Force two-norm initial, final = 0.110924 1.38775e-08 Force max component initial, final = 0.0881009 8.33444e-09 Final line search alpha, max atom move = 1 8.33444e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.95 | 31.95 | 31.95 | 0.0 | 94.85 Neigh | 0.09263 | 0.09263 | 0.09263 | 0.0 | 0.27 Comm | 0.43254 | 0.43254 | 0.43254 | 0.0 | 1.28 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.01 Other | | 1.208 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321464 -409.13181 -409.13181 -23.69858 76.348908 -30.589355 -116.85529 -409.13181 0 321500 -409.13185 -409.13185 -2.8990512 -2.1461738 -1.0849738 -5.4660059 -409.13185 0 321600 -409.13185 -409.13185 0.11907884 0.50075026 -0.084367135 -0.059146622 -409.13185 0 321700 -409.13185 -409.13185 0.093509156 -0.022981823 0.59360625 -0.29009696 -409.13185 0 321800 -409.13185 -409.13185 -0.075447956 -0.04990349 -0.12196837 -0.054472006 -409.13185 0 321900 -409.13185 -409.13185 -0.0010648365 -0.002507996 0.00011938134 -0.00080589483 -409.13185 0 321918 -409.13185 -409.13185 -1.7583696e-05 -8.8113496e-05 0.00011010015 -7.4737741e-05 -409.13185 0 Loop time of 20.5784 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.1318052 -409.131852231 -409.131852231 Force two-norm initial, final = 0.12662 1.68484e-07 Force max component initial, final = 0.0994309 9.36825e-08 Final line search alpha, max atom move = 1 9.36825e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.466 | 19.466 | 19.466 | 0.0 | 94.59 Neigh | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.59 Comm | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.10 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.00 Other | | 0.7632 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321918 -409.16558 -409.16558 -63.905632 212.32356 -85.518685 -318.52178 -409.16558 0 322000 -409.16588 -409.16588 -20.90305 -34.564518 -15.398203 -12.74643 -409.16588 0 322100 -409.16588 -409.16588 -0.27108518 -0.028999093 -0.69484549 -0.08941095 -409.16588 0 322200 -409.16588 -409.16588 0.49228954 0.75863382 -0.38618532 1.1044201 -409.16588 0 322300 -409.16588 -409.16588 0.018360248 -0.18235392 0.18962341 0.047811251 -409.16588 0 322400 -409.16588 -409.16588 -0.0022367783 -0.0072701378 -0.0015005977 0.0020604007 -409.16588 0 322467 -409.16588 -409.16588 -0.00017321687 0.0018133429 0.00050600198 -0.0028389955 -409.16588 0 Loop time of 25.1693 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 = -409.165578701 -409.165880622 -409.165880622 Force two-norm initial, final = 0.345431 3.59958e-06 Force max component initial, final = 0.271021 2.41572e-06 Final line search alpha, max atom move = 1 2.41572e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.457 | 23.457 | 23.457 | 0.0 | 93.20 Neigh | 0.44028 | 0.44028 | 0.44028 | 0.0 | 1.75 Comm | 0.33361 | 0.33361 | 0.33361 | 0.0 | 1.33 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.00 Other | | 0.9373 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 322467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322467 -409.21953 -409.21953 -101.90137 340.68686 -138.53264 -507.85834 -409.21953 0 322500 -409.22024 -409.22024 -5.4705479 -11.757857 -33.280317 28.62653 -409.22024 0 322600 -409.22029 -409.22029 0.77565458 1.5871559 -1.1790952 1.918903 -409.22029 0 322700 -409.22029 -409.22029 -0.94996373 -1.4366165 -0.50253273 -0.91074196 -409.22029 0 322800 -409.22029 -409.22029 -0.0013319192 -0.096657299 0.12750884 -0.034847301 -409.22029 0 322900 -409.22029 -409.22029 0.011320553 0.011882906 0.010595702 0.011483052 -409.22029 0 323000 -409.22029 -409.22029 -0.00098821411 -0.00045883612 -0.00044577434 -0.0020600319 -409.22029 0 323100 -409.22029 -409.22029 -8.7093637e-06 -0.00033568298 0.00019098854 0.00011856635 -409.22029 0 323200 -409.22029 -409.22029 -2.6880757e-07 -4.3588056e-05 -7.0973718e-06 4.9879005e-05 -409.22029 0 323300 -409.22029 -409.22029 -3.7431329e-08 -8.4241343e-08 -6.8641501e-08 4.0588856e-08 -409.22029 0 323359 -409.22029 -409.22029 -1.5686651e-09 -1.4530437e-09 -1.4107221e-09 -1.8422293e-09 -409.22029 0 Loop time of 40.8156 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.219530811 -409.220286134 -409.220286134 Force two-norm initial, final = 0.551573 3.00458e-12 Force max component initial, final = 0.432097 1.56752e-12 Final line search alpha, max atom move = 1 1.56752e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.184 | 38.184 | 38.184 | 0.0 | 93.55 Neigh | 0.62169 | 0.62169 | 0.62169 | 0.0 | 1.52 Comm | 0.56128 | 0.56128 | 0.56128 | 0.0 | 1.38 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0020213 | 0.0020213 | 0.0020213 | 0.0 | 0.00 Other | | 1.446 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323359 -409.29098 -409.29098 -137.42133 449.30206 -193.61908 -667.94695 -409.29098 0 323400 -409.29222 -409.29222 -10.19986 -12.010045 -20.909241 2.3197049 -409.29222 0 323500 -409.2923 -409.2923 -0.96430802 -0.20458754 -2.1391933 -0.54914322 -409.2923 0 323600 -409.2923 -409.2923 0.6830087 1.1054216 1.1383783 -0.19477375 -409.2923 0 323700 -409.2923 -409.2923 0.53205598 0.40813546 0.11189776 1.0761347 -409.2923 0 323800 -409.2923 -409.2923 -0.0045102166 -0.026499042 -0.014137377 0.027105768 -409.2923 0 323840 -409.2923 -409.2923 0.0064476169 0.0021724537 0.0073944117 0.0097759854 -409.2923 0 Loop time of 22.399 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 = -409.290981053 -409.292298755 -409.292298755 Force two-norm initial, final = 0.727952 1.1012e-05 Force max component initial, final = 0.568252 8.31763e-06 Final line search alpha, max atom move = 1 8.31763e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.754 | 20.754 | 20.754 | 0.0 | 92.66 Neigh | 0.57512 | 0.57512 | 0.57512 | 0.0 | 2.57 Comm | 0.43028 | 0.43028 | 0.43028 | 0.0 | 1.92 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017351 | 0.017351 | 0.017351 | 0.0 | 0.08 Other | | 0.622 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 323840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323840 -409.37589 -409.37589 -159.31964 541.59861 -236.2071 -783.35043 -409.37589 0 323900 -409.3777 -409.3777 -3.56662 8.9663764 -3.4902617 -16.175975 -409.3777 0 324000 -409.37774 -409.37774 -0.97525833 -3.9928619 -2.0799291 3.147016 -409.37774 0 324100 -409.37774 -409.37774 0.65742956 0.85886786 0.059445533 1.0539753 -409.37774 0 324200 -409.37774 -409.37774 0.013994198 0.014604888 0.011953126 0.015424581 -409.37774 0 324300 -409.37774 -409.37774 0.01874433 0.018108148 0.027951841 0.010173002 -409.37774 0 324400 -409.37774 -409.37774 0.0027099424 0.0037404021 0.0022372634 0.0021521618 -409.37774 0 324500 -409.37774 -409.37774 0.0021451036 0.0016524092 0.0033982621 0.0013846396 -409.37774 0 324600 -409.37774 -409.37774 4.1766284e-05 -1.6394484e-05 -0.00036134564 0.00050303898 -409.37774 0 324700 -409.37774 -409.37774 -6.3940397e-09 3.5411552e-08 -8.0047361e-08 2.5453691e-08 -409.37774 0 324800 -409.37774 -409.37774 1.6482127e-09 1.1968402e-08 -1.125495e-08 4.2311863e-09 -409.37774 0 324900 -409.37774 -409.37774 -4.3493538e-09 -1.2459528e-09 -1.0971602e-08 -8.3050715e-10 -409.37774 0 324945 -409.37774 -409.37774 -4.0178211e-09 1.4634179e-09 -4.7178529e-09 -8.7990284e-09 -409.37774 0 Loop time of 51.2021 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.375890346 -409.377742376 -409.377742376 Force two-norm initial, final = 0.862289 8.87145e-12 Force max component initial, final = 0.66635 7.48568e-12 Final line search alpha, max atom move = 1 7.48568e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.492 | 47.492 | 47.492 | 0.0 | 92.75 Neigh | 1.0652 | 1.0652 | 1.0652 | 0.0 | 2.08 Comm | 0.65885 | 0.65885 | 0.65885 | 0.0 | 1.29 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.04 Other | | 1.963 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324945 -409.46871 -409.46871 -175.12246 600.35752 -274.88588 -850.83902 -409.46871 0 325000 -409.47087 -409.47087 57.363876 226.72917 -4.6404429 -49.997104 -409.47087 0 325100 -409.47093 -409.47093 2.7753637 1.9537832 -0.21275059 6.5850585 -409.47093 0 325200 -409.47093 -409.47093 1.8790456 3.4181167 0.79626878 1.4227515 -409.47093 0 325300 -409.47094 -409.47094 -0.45889049 -0.54931323 -0.38834949 -0.43900874 -409.47094 0 325400 -409.47094 -409.47094 -0.0065310924 -0.0082498173 -0.0071870326 -0.0041564274 -409.47094 0 325481 -409.47094 -409.47094 1.6768527e-06 6.8672882e-06 -4.0813787e-06 2.2446486e-06 -409.47094 0 Loop time of 25.0701 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 = -409.468713318 -409.470935042 -409.470935042 Force two-norm initial, final = 0.945734 5.62349e-08 Force max component initial, final = 0.723658 1.24793e-08 Final line search alpha, max atom move = 1 1.24793e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.088 | 23.088 | 23.088 | 0.0 | 92.10 Neigh | 0.73851 | 0.73851 | 0.73851 | 0.0 | 2.95 Comm | 0.35541 | 0.35541 | 0.35541 | 0.0 | 1.42 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.09 Other | | 0.8661 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 325481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325481 -409.56232 -409.56232 -171.88014 633.11316 -302.48352 -846.27007 -409.56232 0 325500 -409.56424 -409.56424 62.777873 -31.690885 94.33967 125.68483 -409.56424 0 325600 -409.56458 -409.56458 -3.0128026 -8.9841795 -2.0106156 1.9563875 -409.56458 0 325700 -409.56458 -409.56458 1.938813 2.5754131 0.58546664 2.6555592 -409.56458 0 325800 -409.56458 -409.56458 0.13160301 1.2024165 0.23805305 -1.0456605 -409.56458 0 325900 -409.56458 -409.56458 0.21909568 0.14535371 0.31751566 0.19441767 -409.56458 0 326000 -409.56458 -409.56458 0.0038166025 0.017996104 -0.013599145 0.0070528484 -409.56458 0 326100 -409.56458 -409.56458 1.6228058e-05 3.6960061e-05 -5.4934265e-05 6.6658377e-05 -409.56458 0 326200 -409.56458 -409.56458 1.5323726e-05 1.9797108e-05 1.0764519e-05 1.5409553e-05 -409.56458 0 326300 -409.56458 -409.56458 -3.3972943e-09 -7.3442657e-09 3.5757581e-10 -3.205193e-09 -409.56458 0 326309 -409.56458 -409.56458 3.1714384e-09 1.4615446e-09 1.0796682e-08 -2.743911e-09 -409.56458 0 Loop time of 37.9543 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562317469 -409.564582223 -409.564582223 Force two-norm initial, final = 0.964139 1.01507e-11 Force max component initial, final = 0.719664 9.18183e-12 Final line search alpha, max atom move = 1 9.18183e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 92.84 Neigh | 0.71103 | 0.71103 | 0.71103 | 0.0 | 1.87 Comm | 0.53465 | 0.53465 | 0.53465 | 0.0 | 1.41 Output | 0.020784 | 0.020784 | 0.020784 | 0.0 | 0.05 Modify | 0.0017996 | 0.0017996 | 0.0017996 | 0.0 | 0.00 Other | | 1.45 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326309 -409.64804 -409.64804 -158.09474 616.5481 -321.29728 -769.53504 -409.64804 0 326400 -409.64992 -409.64992 55.89014 40.036148 55.788991 71.845281 -409.64992 0 326500 -409.64996 -409.64996 -3.8192824 -7.442828 -0.4646309 -3.5503883 -409.64996 0 326600 -409.64996 -409.64996 -0.14310605 1.5287744 -0.48276862 -1.4753239 -409.64996 0 326700 -409.64996 -409.64996 -0.042293886 0.0050212984 -0.069824403 -0.062078555 -409.64996 0 326800 -409.64996 -409.64996 0.00086953557 -0.0018694216 0.0016298504 0.0028481778 -409.64996 0 326900 -409.64996 -409.64996 -5.5364261e-05 -3.2407099e-05 2.6793034e-05 -0.00016047872 -409.64996 0 327000 -409.64996 -409.64996 9.6474358e-07 1.8867714e-06 -8.0110804e-07 1.8085674e-06 -409.64996 0 327085 -409.64996 -409.64996 -1.031379e-08 -6.9674401e-08 -7.1152048e-09 4.5848235e-08 -409.64996 0 Loop time of 36.0207 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.648036595 -409.649963442 -409.649963442 Force two-norm initial, final = 0.907723 1.21424e-10 Force max component initial, final = 0.654315 5.92147e-11 Final line search alpha, max atom move = 1 5.92147e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.326 | 33.326 | 33.326 | 0.0 | 92.52 Neigh | 0.81356 | 0.81356 | 0.81356 | 0.0 | 2.26 Comm | 0.55714 | 0.55714 | 0.55714 | 0.0 | 1.55 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0021517 | 0.0021517 | 0.0021517 | 0.0 | 0.01 Other | | 1.322 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 327085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327085 -409.71622 -409.71622 -127.09998 556.34564 -324.09224 -613.55333 -409.71622 0 327100 -409.71723 -409.71723 -17.397393 -71.203933 -64.053443 83.065195 -409.71723 0 327200 -409.71747 -409.71747 -9.8385617 -17.296867 -6.8045665 -5.4142514 -409.71747 0 327300 -409.71749 -409.71749 -0.92731319 0.69958651 0.063146254 -3.5446723 -409.71749 0 327400 -409.71749 -409.71749 -0.23800007 0.13395289 -0.50667849 -0.3412746 -409.71749 0 327500 -409.71749 -409.71749 0.39204904 0.48408752 0.37848856 0.31357105 -409.71749 0 327600 -409.71749 -409.71749 0.10944274 0.093656682 0.094210129 0.14046139 -409.71749 0 327700 -409.71749 -409.71749 0.09159744 0.15081873 0.25644626 -0.13247267 -409.71749 0 327800 -409.71749 -409.71749 0.016575256 0.18021655 0.31460557 -0.44509635 -409.71749 0 327900 -409.71749 -409.71749 0.00072499468 0.0015438055 0.00038794056 0.00024323795 -409.71749 0 327922 -409.71749 -409.71749 -0.0010757098 -0.0034951585 -0.0023016065 0.0025696355 -409.71749 0 Loop time of 39.293 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 = -409.716219482 -409.717486467 -409.717486467 Force two-norm initial, final = 0.775378 4.609e-06 Force max component initial, final = 0.52162 2.97021e-06 Final line search alpha, max atom move = 1 2.97021e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 91.97 Neigh | 1.1002 | 1.1002 | 1.1002 | 0.0 | 2.80 Comm | 0.63319 | 0.63319 | 0.63319 | 0.0 | 1.61 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.06 Other | | 1.398 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 327922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327922 -409.75741 -409.75741 -74.560391 453.02019 -311.21932 -365.48205 -409.75741 0 328000 -409.75793 -409.75793 1.3118678 3.3388286 -0.4296749 1.0264497 -409.75793 0 328100 -409.75793 -409.75793 -0.72215892 -0.65434802 -0.4157234 -1.0964053 -409.75793 0 328200 -409.75793 -409.75793 -0.018977916 -0.69707569 -0.27130283 0.91144477 -409.75793 0 328300 -409.75793 -409.75793 0.024984327 0.058940535 0.048763084 -0.032750639 -409.75793 0 328400 -409.75793 -409.75793 0.0037913896 0.0038857639 0.00016362465 0.0073247802 -409.75793 0 328432 -409.75793 -409.75793 0.00017911019 -0.0011706694 -2.0830401e-05 0.0017288304 -409.75793 0 Loop time of 23.8236 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757414627 -409.757929728 -409.757929728 Force two-norm initial, final = 0.57095 1.95587e-06 Force max component initial, final = 0.385101 1.46974e-06 Final line search alpha, max atom move = 1 1.46974e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.085 | 22.085 | 22.085 | 0.0 | 92.70 Neigh | 0.4942 | 0.4942 | 0.4942 | 0.0 | 2.07 Comm | 0.27055 | 0.27055 | 0.27055 | 0.0 | 1.14 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.9716 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 328432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328432 -409.76384 -409.76384 -7.8724611 312.86265 -282.26189 -54.218145 -409.76384 0 328500 -409.76392 -409.76392 -3.7787347 -6.5694915 -6.3074543 1.5407416 -409.76392 0 328600 -409.76392 -409.76392 1.9833435 3.4234447 1.4805942 1.0459915 -409.76392 0 328700 -409.76392 -409.76392 -0.26718377 0.17518109 -1.0226719 0.045939546 -409.76392 0 328800 -409.76392 -409.76392 0.0054020639 -0.0051294434 0.13397074 -0.1126351 -409.76392 0 328900 -409.76392 -409.76392 -0.0029196031 -0.013525782 -0.018707144 0.023474118 -409.76392 0 329000 -409.76392 -409.76392 -0.020046237 -0.027745675 -0.0097017337 -0.022691303 -409.76392 0 329100 -409.76392 -409.76392 -0.00057298259 -0.0037228442 -0.00057527717 0.0025791736 -409.76392 0 329200 -409.76392 -409.76392 5.9243269e-08 -9.34273e-07 6.9366912e-08 1.0426359e-06 -409.76392 0 329252 -409.76392 -409.76392 4.250031e-09 8.4985541e-10 4.7502952e-09 7.1499425e-09 -409.76392 0 Loop time of 37.6045 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 = -409.763837252 -409.763917967 -409.763917967 Force two-norm initial, final = 0.362481 2.57453e-11 Force max component initial, final = 0.265941 6.07771e-12 Final line search alpha, max atom move = 1 6.07771e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.592 | 35.592 | 35.592 | 0.0 | 94.65 Neigh | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.45 Comm | 0.47925 | 0.47925 | 0.47925 | 0.0 | 1.27 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.022667 | 0.022667 | 0.022667 | 0.0 | 0.06 Other | | 1.34 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329252 -409.73132 -409.73132 61.984431 135.90049 -238.34913 288.40193 -409.73132 0 329300 -409.7316 -409.7316 -9.3633712 -14.900435 -2.8321178 -10.357561 -409.7316 0 329400 -409.73162 -409.73162 -2.3172614 -5.933761 1.2392465 -2.2572697 -409.73162 0 329500 -409.73162 -409.73162 -0.066011742 0.79785127 -4.0012127 3.0053262 -409.73162 0 329600 -409.73162 -409.73162 0.88773858 -0.1782249 2.4310896 0.41035099 -409.73162 0 329700 -409.73162 -409.73162 -0.036045031 -0.15463295 -0.15510106 0.20159891 -409.73162 0 329800 -409.73162 -409.73162 0.001539748 0.0020869857 0.0015096886 0.0010225696 -409.73162 0 329900 -409.73162 -409.73162 -9.7870199e-07 -3.7414308e-05 1.1471053e-05 2.3007149e-05 -409.73162 0 330000 -409.73162 -409.73162 5.6397715e-07 5.5771105e-07 6.0785812e-07 5.2636229e-07 -409.73162 0 330100 -409.73162 -409.73162 3.0036928e-09 -3.3628884e-08 1.7173495e-08 2.5466467e-08 -409.73162 0 330146 -409.73162 -409.73162 7.1827565e-10 4.018871e-11 1.2652568e-09 8.4938141e-10 -409.73162 0 Loop time of 40.8845 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 = -409.731316016 -409.731620259 -409.731620259 Force two-norm initial, final = 0.349464 3.60423e-12 Force max component initial, final = 0.245147 1.07567e-12 Final line search alpha, max atom move = 1 1.07567e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.338 | 38.338 | 38.338 | 0.0 | 93.77 Neigh | 0.44814 | 0.44814 | 0.44814 | 0.0 | 1.10 Comm | 0.47525 | 0.47525 | 0.47525 | 0.0 | 1.16 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.00 Other | | 1.621 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 330146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.597 | 4.597 | 4.597 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330146 -409.66049 -409.66049 134.85883 -51.220947 -190.70763 646.50505 -409.66049 0 330200 -409.66172 -409.66172 21.18431 10.934724 87.695089 -35.076882 -409.66172 0 330300 -409.66176 -409.66176 3.5260304 5.0899065 -1.394706 6.8828908 -409.66176 0 330400 -409.66176 -409.66176 -1.7413259 -1.6773552 -2.5165368 -1.0300857 -409.66176 0 330500 -409.66176 -409.66176 0.00044459276 -0.00035766449 -9.7814621e-05 0.0017892574 -409.66176 0 330600 -409.66176 -409.66176 -1.6258279e-06 -3.0587203e-05 3.5499173e-05 -9.7894538e-06 -409.66176 0 330700 -409.66176 -409.66176 -7.9113368e-08 -2.1743197e-07 4.2919887e-07 -4.4910701e-07 -409.66176 0 330800 -409.66176 -409.66176 -6.8182497e-09 -6.9185966e-09 -3.5314725e-09 -1.000468e-08 -409.66176 0 Loop time of 30.6764 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.660487195 -409.661760423 -409.661760423 Force two-norm initial, final = 0.603304 1.18721e-11 Force max component initial, final = 0.549568 8.50358e-12 Final line search alpha, max atom move = 1 8.50358e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.144 | 28.144 | 28.144 | 0.0 | 91.75 Neigh | 1.1065 | 1.1065 | 1.1065 | 0.0 | 3.61 Comm | 0.38808 | 0.38808 | 0.38808 | 0.0 | 1.27 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.00 Other | | 1.036 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 330800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330800 -409.55669 -409.55669 196.77601 -230.01316 -135.86966 956.21084 -409.55669 0 330900 -409.55938 -409.55938 -4.2127911 4.0461152 -40.996875 24.312387 -409.55938 0 331000 -409.5594 -409.5594 -0.45466008 0.71800873 -2.4825856 0.40059661 -409.5594 0 331100 -409.5594 -409.5594 -0.027918737 1.5261056 -0.80017109 -0.80969077 -409.5594 0 331200 -409.5594 -409.5594 -0.10635717 0.070901043 -0.2475496 -0.14242296 -409.5594 0 331300 -409.5594 -409.5594 -0.0061078947 -0.010197383 -0.0091464369 0.0010201353 -409.5594 0 331400 -409.5594 -409.5594 -0.00021409223 -0.00038480632 -0.0015050806 0.0012476102 -409.5594 0 331500 -409.5594 -409.5594 -4.9530661e-07 1.2302025e-06 -1.37957e-06 -1.3365524e-06 -409.5594 0 331600 -409.5594 -409.5594 -4.602684e-09 -1.0720999e-09 1.4867032e-08 -2.7602984e-08 -409.5594 0 331609 -409.5594 -409.5594 3.8606335e-08 2.0523197e-08 3.6495743e-08 5.8800064e-08 -409.5594 0 Loop time of 37.649 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 = -409.556688145 -409.559404334 -409.559404334 Force two-norm initial, final = 0.886417 6.57302e-11 Force max component initial, final = 0.812921 4.99806e-11 Final line search alpha, max atom move = 1 4.99806e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.866 | 34.866 | 34.866 | 0.0 | 92.61 Neigh | 0.96343 | 0.96343 | 0.96343 | 0.0 | 2.56 Comm | 0.46777 | 0.46777 | 0.46777 | 0.0 | 1.24 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.01813 | 0.01813 | 0.01813 | 0.0 | 0.05 Other | | 1.333 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 331609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331609 -409.42852 -409.42852 246.07486 -380.21422 -87.984575 1206.4234 -409.42852 0 331700 -409.43267 -409.43267 34.871823 53.973717 33.619773 17.021979 -409.43267 0 331800 -409.4327 -409.4327 -2.2063671 -4.8670396 4.7327548 -6.4848165 -409.4327 0 331900 -409.4327 -409.4327 -1.1369572 -0.25758585 -0.99358485 -2.1597009 -409.4327 0 332000 -409.4327 -409.4327 -0.457489 -0.66560639 -0.16236604 -0.54449456 -409.4327 0 332100 -409.4327 -409.4327 0.015545449 -0.023166324 0.03239434 0.037408331 -409.4327 0 332200 -409.4327 -409.4327 0.00048086021 0.00045781434 0.00064969882 0.00033506746 -409.4327 0 332237 -409.4327 -409.4327 -0.00010252022 -0.00016301336 0.0004031226 -0.0005476699 -409.4327 0 Loop time of 29.3661 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 = -409.428524436 -409.432700245 -409.432700245 Force two-norm initial, final = 1.1299 6.167e-07 Force max component initial, final = 1.0258 4.65583e-07 Final line search alpha, max atom move = 1 4.65583e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.831 | 26.831 | 26.831 | 0.0 | 91.37 Neigh | 0.9386 | 0.9386 | 0.9386 | 0.0 | 3.20 Comm | 0.31855 | 0.31855 | 0.31855 | 0.0 | 1.08 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.021786 | 0.021786 | 0.021786 | 0.0 | 0.07 Other | | 1.256 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332237 -409.28606 -409.28606 276.41449 -490.65749 -45.597651 1365.4986 -409.28606 0 332300 -409.29115 -409.29115 -73.774625 -92.133872 -11.994861 -117.19514 -409.29115 0 332400 -409.29126 -409.29126 9.8845404 -6.5565739 11.3252 24.884995 -409.29126 0 332500 -409.29127 -409.29127 1.3890822 0.10125246 3.5982948 0.46769936 -409.29127 0 332600 -409.29127 -409.29127 1.8277872 3.3249969 0.70661996 1.4517448 -409.29127 0 332700 -409.29127 -409.29127 0.0072151948 -0.019311001 0.074585766 -0.03362918 -409.29127 0 332800 -409.29127 -409.29127 -0.0034596741 0.023642324 -0.047117598 0.013096251 -409.29127 0 332900 -409.29127 -409.29127 0.0004416054 0.00090925998 0.0065187557 -0.0061031995 -409.29127 0 333000 -409.29127 -409.29127 3.4536991e-06 0.00016937169 -0.00017928448 2.0273882e-05 -409.29127 0 333083 -409.29127 -409.29127 -4.4756934e-09 -1.1846999e-08 5.0088296e-09 -6.588911e-09 -409.29127 0 Loop time of 39.18 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 = -409.2860551 -409.291266805 -409.291266805 Force two-norm initial, final = 1.2918 2.7826e-11 Force max component initial, final = 1.16129 1.00802e-11 Final line search alpha, max atom move = 1 1.00802e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.475 | 36.475 | 36.475 | 0.0 | 93.10 Neigh | 0.90027 | 0.90027 | 0.90027 | 0.0 | 2.30 Comm | 0.28828 | 0.28828 | 0.28828 | 0.0 | 0.74 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.514 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333083 -409.13904 -409.13904 287.86723 -556.24055 -14.042554 1433.8848 -409.13904 0 333100 -409.14374 -409.14374 -285.72503 -431.17416 -447.98561 21.984683 -409.14374 0 333200 -409.14461 -409.14461 -2.1477377 24.448841 5.150572 -36.042626 -409.14461 0 333300 -409.14463 -409.14463 -8.7385892 -25.528662 9.7523386 -10.439444 -409.14463 0 333400 -409.14464 -409.14464 0.017334773 -1.4181784 0.5790828 0.89109988 -409.14464 0 333500 -409.14464 -409.14464 -0.44205616 -0.51966677 -0.33291018 -0.47359152 -409.14464 0 333600 -409.14464 -409.14464 -0.0025249319 -0.0025337839 -0.0027328424 -0.0023081693 -409.14464 0 333700 -409.14464 -409.14464 -2.5589375e-05 -2.5211172e-05 -2.2765501e-05 -2.879145e-05 -409.14464 0 333800 -409.14464 -409.14464 -2.7427832e-08 2.3724802e-08 -1.1011834e-07 4.1100375e-09 -409.14464 0 333900 -409.14464 -409.14464 -2.191652e-08 -1.6304177e-08 -4.9074375e-08 -3.7100838e-10 -409.14464 0 333945 -409.14464 -409.14464 -4.5684436e-09 -2.3851761e-09 -6.6599771e-09 -4.6601777e-09 -409.14464 0 Loop time of 40.2983 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 = -409.139043338 -409.144641706 -409.144641706 Force two-norm initial, final = 1.36705 8.76321e-12 Force max component initial, final = 1.21972 5.66618e-12 Final line search alpha, max atom move = 1 5.66618e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.834 | 36.834 | 36.834 | 0.0 | 91.40 Neigh | 1.3872 | 1.3872 | 1.3872 | 0.0 | 3.44 Comm | 0.88112 | 0.88112 | 0.88112 | 0.0 | 2.19 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.06 Other | | 1.173 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 116 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333945 -408.996 -408.996 283.54037 -577.62278 7.9130772 1420.3308 -408.996 0 334000 -409.0012 -409.0012 -83.882652 -74.488506 -182.15585 4.9963969 -409.0012 0 334100 -409.00135 -409.00135 -0.32083878 2.2928538 -1.4290213 -1.8263488 -409.00135 0 334200 -409.00135 -409.00135 0.2701508 -1.7999374 1.3930778 1.217312 -409.00135 0 334300 -409.00135 -409.00135 0.4908048 4.1984353 -0.42331478 -2.3027062 -409.00135 0 334400 -409.00135 -409.00135 0.066166369 -0.012840496 0.19798021 0.013359388 -409.00135 0 334500 -409.00135 -409.00135 0.00077230154 0.00037946073 0.00076728965 0.0011701542 -409.00135 0 334600 -409.00135 -409.00135 0.00046193457 0.0007391017 2.791702e-05 0.00061878498 -409.00135 0 334700 -409.00135 -409.00135 4.8497144e-08 1.3525155e-06 9.0140982e-07 -2.1084339e-06 -409.00135 0 334797 -409.00135 -409.00135 -4.8201492e-09 9.7069365e-09 -1.5755079e-08 -8.412305e-09 -409.00135 0 Loop time of 39.1411 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.9959997 -409.001350287 -409.001350287 Force two-norm initial, final = 1.36131 2.54609e-11 Force max component initial, final = 1.20849 1.34074e-11 Final line search alpha, max atom move = 1 1.34074e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.595 | 36.595 | 36.595 | 0.0 | 93.50 Neigh | 0.70855 | 0.70855 | 0.70855 | 0.0 | 1.81 Comm | 0.61587 | 0.61587 | 0.61587 | 0.0 | 1.57 Output | 0.020781 | 0.020781 | 0.020781 | 0.0 | 0.05 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.00 Other | | 1.199 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 334797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334797 -408.86379 -408.86379 263.0458 -562.12954 19.7289 1331.538 -408.86379 0 334800 -408.86524 -408.86524 -301.58386 290.13022 -1632.5255 437.64367 -408.86524 0 334900 -408.86838 -408.86838 -4.8660331 -5.8284279 9.3150222 -18.084694 -408.86838 0 335000 -408.86839 -408.86839 -4.5611265 -6.2218331 -1.2736489 -6.1878975 -408.86839 0 335100 -408.86839 -408.86839 -0.39301183 0.21248201 -0.53321154 -0.85830596 -408.86839 0 335200 -408.86839 -408.86839 -0.0086316312 -0.027750039 -0.10575683 0.10761198 -408.86839 0 335300 -408.86839 -408.86839 -7.2363098e-05 9.297645e-05 -9.1515663e-05 -0.00021855008 -408.86839 0 335400 -408.86839 -408.86839 -1.9607485e-05 4.3790114e-06 1.104049e-05 -7.4241956e-05 -408.86839 0 335426 -408.86839 -408.86839 -8.344725e-06 -1.9084446e-05 -7.2372793e-06 1.2875501e-06 -408.86839 0 Loop time of 29.1216 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.863789627 -408.86839021 -408.86839021 Force two-norm initial, final = 1.28217 2.04569e-08 Force max component initial, final = 1.13323 1.62499e-08 Final line search alpha, max atom move = 1 1.62499e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.939 | 26.939 | 26.939 | 0.0 | 92.50 Neigh | 0.72462 | 0.72462 | 0.72462 | 0.0 | 2.49 Comm | 0.38535 | 0.38535 | 0.38535 | 0.0 | 1.32 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.042253 | 0.042253 | 0.042253 | 0.0 | 0.15 Other | | 1.031 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335426 -408.74757 -408.74757 235.57395 -506.16514 28.08784 1184.7991 -408.74757 0 335500 -408.75111 -408.75111 13.089082 21.619191 40.960556 -23.312503 -408.75111 0 335600 -408.75115 -408.75115 -1.0018857 -1.1815663 0.630429 -2.4545197 -408.75115 0 335700 -408.75115 -408.75115 0.42290757 -0.3290585 -0.24947627 1.8472575 -408.75115 0 335800 -408.75115 -408.75115 0.060374812 0.03736868 0.038769204 0.10498655 -408.75115 0 335900 -408.75115 -408.75115 0.006222989 0.010774289 0.0026563759 0.0052383024 -408.75115 0 336000 -408.75115 -408.75115 0.0001002813 4.8398174e-05 0.0002171311 3.531462e-05 -408.75115 0 336033 -408.75115 -408.75115 -9.9151923e-06 7.2697143e-05 -1.5828575e-05 -8.6614144e-05 -408.75115 0 Loop time of 28.2608 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 = -408.747573499 -408.751152439 -408.751152439 Force two-norm initial, final = 1.14241 1.06876e-07 Force max component initial, final = 1.00858 7.37228e-08 Final line search alpha, max atom move = 1 7.37228e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.029 | 26.029 | 26.029 | 0.0 | 92.10 Neigh | 0.89497 | 0.89497 | 0.89497 | 0.0 | 3.17 Comm | 0.35213 | 0.35213 | 0.35213 | 0.0 | 1.25 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.00 Other | | 0.9833 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336033 -408.65116 -408.65116 195.35051 -430.74081 27.73336 989.05898 -408.65116 0 336100 -408.65358 -408.65358 -9.4817612 -1.1012763 1.2777234 -28.621731 -408.65358 0 336200 -408.65363 -408.65363 -4.1616022 -5.7697498 1.2259776 -7.9410344 -408.65363 0 336300 -408.65363 -408.65363 -0.98220397 1.744113 1.3816943 -6.0724193 -408.65363 0 336400 -408.65363 -408.65363 -0.0045754065 0.047406017 0.01484922 -0.075981456 -408.65363 0 336500 -408.65363 -408.65363 0.00045339708 0.00041043029 0.0020028147 -0.0010530538 -408.65363 0 336600 -408.65363 -408.65363 2.5240121e-05 1.8087191e-05 3.2447944e-05 2.5185229e-05 -408.65363 0 336700 -408.65363 -408.65363 2.1154345e-07 5.3756243e-07 1.322684e-06 -1.2256161e-06 -408.65363 0 336718 -408.65363 -408.65363 3.8920007e-07 -2.054107e-06 -4.2242281e-07 3.64413e-06 -408.65363 0 Loop time of 31.8176 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 = -408.651160421 -408.653632921 -408.653632921 Force two-norm initial, final = 0.956247 3.74741e-09 Force max component initial, final = 0.842136 3.10251e-09 Final line search alpha, max atom move = 1 3.10251e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.378 | 29.378 | 29.378 | 0.0 | 92.33 Neigh | 0.8296 | 0.8296 | 0.8296 | 0.0 | 2.61 Comm | 0.49428 | 0.49428 | 0.49428 | 0.0 | 1.55 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.00 Other | | 1.114 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 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 : 336718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336718 -408.5772 -408.5772 150.46586 -334.26997 25.223458 760.44408 -408.5772 0 336800 -408.57864 -408.57864 -11.786655 -24.802188 21.037893 -31.595669 -408.57864 0 336900 -408.57866 -408.57866 0.30102824 -0.30310821 -2.5066782 3.7128711 -408.57866 0 337000 -408.57866 -408.57866 0.20539084 -0.49782711 0.66929476 0.44470487 -408.57866 0 337100 -408.57866 -408.57866 0.061281053 0.018657239 -0.099699833 0.26488575 -408.57866 0 337200 -408.57866 -408.57866 -0.0021319036 -0.010098782 0.018271218 -0.014568147 -408.57866 0 337300 -408.57866 -408.57866 0.00091692688 0.0052459973 -0.001049498 -0.0014457187 -408.57866 0 337400 -408.57866 -408.57866 1.3974432e-05 0.00013037738 6.8407497e-06 -9.5294835e-05 -408.57866 0 337500 -408.57866 -408.57866 -9.9382034e-08 -9.9841581e-08 -1.9040374e-07 -7.9007774e-09 -408.57866 0 337600 -408.57866 -408.57866 5.6563065e-09 1.0897906e-08 -9.9768085e-10 7.0686949e-09 -408.57866 0 337700 -408.57866 -408.57866 1.527575e-09 -1.7999961e-09 2.0685088e-08 -1.4302366e-08 -408.57866 0 337788 -408.57866 -408.57866 3.1872688e-09 -7.7386029e-09 2.5276534e-09 1.4772756e-08 -408.57866 0 Loop time of 49.7868 on 1 procs for 1070 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 = -408.577198675 -408.57866076 -408.57866076 Force two-norm initial, final = 0.73636 1.64932e-11 Force max component initial, final = 0.6476 1.25797e-11 Final line search alpha, max atom move = 1 1.25797e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.295 | 46.295 | 46.295 | 0.0 | 92.99 Neigh | 0.63097 | 0.63097 | 0.63097 | 0.0 | 1.27 Comm | 0.62566 | 0.62566 | 0.62566 | 0.0 | 1.26 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0024498 | 0.0024498 | 0.0024498 | 0.0 | 0.00 Other | | 2.232 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 337788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337788 -408.52749 -408.52749 102.88761 -224.60628 18.828363 514.44075 -408.52749 0 337800 -408.52802 -408.52802 11.047063 -23.860001 116.35306 -59.351871 -408.52802 0 337900 -408.52816 -408.52816 -0.50504679 -0.44919171 0.50301246 -1.5689611 -408.52816 0 338000 -408.52816 -408.52816 -0.0089346212 -0.58008693 0.082173071 0.47110999 -408.52816 0 338100 -408.52816 -408.52816 0.0005246222 0.018665947 0.0032964272 -0.020388508 -408.52816 0 338200 -408.52816 -408.52816 -3.9157988e-06 2.7654528e-05 -5.2176038e-05 1.2774113e-05 -408.52816 0 338300 -408.52816 -408.52816 5.9326949e-09 -3.6329345e-10 1.8719343e-08 -5.5796482e-10 -408.52816 0 338354 -408.52816 -408.52816 9.5298741e-09 5.6996553e-09 2.6281856e-08 -3.3918893e-09 -408.52816 0 Loop time of 27.1865 on 1 procs for 566 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 = -408.527491308 -408.52816204 -408.52816204 Force two-norm initial, final = 0.497671 2.39283e-11 Force max component initial, final = 0.438165 2.23864e-11 Final line search alpha, max atom move = 1 2.23864e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.474 | 25.474 | 25.474 | 0.0 | 93.70 Neigh | 0.45746 | 0.45746 | 0.45746 | 0.0 | 1.68 Comm | 0.23977 | 0.23977 | 0.23977 | 0.0 | 0.88 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.00 Other | | 1.014 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 338354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338354 -408.5031 -408.5031 53.113133 -106.02893 11.323597 254.04473 -408.5031 0 338400 -408.50327 -408.50327 6.0547901 -0.32194188 14.739288 3.7470241 -408.50327 0 338500 -408.50327 -408.50327 -1.1179194 -2.1529258 0.29315902 -1.4939914 -408.50327 0 338600 -408.50327 -408.50327 -0.27213266 -0.25980995 -0.029548866 -0.52703915 -408.50327 0 338700 -408.50327 -408.50327 -0.12151032 -0.17733107 -0.033554845 -0.15364503 -408.50327 0 338800 -408.50327 -408.50327 -0.059969559 -0.087974272 -0.026621117 -0.065313288 -408.50327 0 338900 -408.50327 -408.50327 -7.6275807e-06 -0.0001095326 0.00012541004 -3.8760174e-05 -408.50327 0 339000 -408.50327 -408.50327 9.6387983e-06 -2.8151955e-05 3.3427452e-05 2.3640898e-05 -408.50327 0 339100 -408.50327 -408.50327 -6.9263457e-08 -1.4840646e-07 -6.9248876e-08 9.8649657e-09 -408.50327 0 339200 -408.50327 -408.50327 -3.0078001e-08 -7.7954207e-08 1.3572641e-08 -2.5852436e-08 -408.50327 0 339294 -408.50327 -408.50327 3.5010118e-09 2.6275337e-09 3.4986367e-09 4.376865e-09 -408.50327 0 Loop time of 45.011 on 1 procs for 940 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 = -408.503098169 -408.503272068 -408.503272068 Force two-norm initial, final = 0.244748 5.98247e-12 Force max component initial, final = 0.216399 3.72821e-12 Final line search alpha, max atom move = 1 3.72821e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.441 | 42.441 | 42.441 | 0.0 | 94.29 Neigh | 0.25952 | 0.25952 | 0.25952 | 0.0 | 0.58 Comm | 0.58981 | 0.58981 | 0.58981 | 0.0 | 1.31 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0023997 | 0.0023997 | 0.0023997 | 0.0 | 0.01 Other | | 1.718 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71374 ave 71374 max 71374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71374 Ave neighs/atom = 615.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339294 -408.50452 -408.50452 -3.0382558 6.5477365 -2.185477 -13.477027 -408.50452 0 339300 -408.50453 -408.50453 -3.419062 1.1327059 6.8614762 -18.251368 -408.50453 0 339400 -408.50454 -408.50454 1.2376779 -0.64820286 1.9546103 2.4066261 -408.50454 0 339500 -408.50454 -408.50454 0.36907553 -0.25671255 1.1449491 0.21899 -408.50454 0 339600 -408.50454 -408.50454 0.12461711 -0.12455994 0.36221616 0.13619513 -408.50454 0 339700 -408.50454 -408.50454 -0.31399015 -0.26360819 -0.10435631 -0.57400596 -408.50454 0 339800 -408.50454 -408.50454 -0.043450011 -0.033935866 -0.052357278 -0.04405689 -408.50454 0 339900 -408.50454 -408.50454 -0.11947388 -0.051041658 -0.19617095 -0.11120904 -408.50454 0 340000 -408.50454 -408.50454 0.048579845 0.051057709 0.052852754 0.041829072 -408.50454 0 340086 -408.50454 -408.50454 -5.8385295e-05 0.00036161705 -0.00049634256 -4.0430378e-05 -408.50454 0 Loop time of 37.518 on 1 procs for 792 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 = -408.504522268 -408.504535859 -408.504535859 Force two-norm initial, final = 0.0236557 5.37271e-07 Force max component initial, final = 0.0114805 4.22814e-07 Final line search alpha, max atom move = 1 4.22814e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.615 | 35.615 | 35.615 | 0.0 | 94.93 Neigh | 0.024345 | 0.024345 | 0.024345 | 0.0 | 0.06 Comm | 0.55697 | 0.55697 | 0.55697 | 0.0 | 1.48 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.00 Other | | 1.32 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 340086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340086 -408.53173 -408.53173 -52.641121 122.26084 -8.6892966 -271.49491 -408.53173 0 340100 -408.53189 -408.53189 26.255121 36.94144 10.087963 31.73596 -408.53189 0 340200 -408.53193 -408.53193 -5.5918011 -3.6626365 -7.5672819 -5.5454848 -408.53193 0 340300 -408.53193 -408.53193 -0.77115288 -0.13969987 -1.3534265 -0.82033224 -408.53193 0 340349 -408.53193 -408.53193 0.012632606 0.02369745 -0.0046952014 0.018895569 -408.53193 0 Loop time of 12.8111 on 1 procs for 263 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 = -408.531728124 -408.531930577 -408.531930577 Force two-norm initial, final = 0.264524 3.69742e-05 Force max component initial, final = 0.231275 2.01849e-05 Final line search alpha, max atom move = 1 2.01849e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 91.41 Neigh | 0.28184 | 0.28184 | 0.28184 | 0.0 | 2.20 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 1.10 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.021027 | 0.021027 | 0.021027 | 0.0 | 0.16 Other | | 0.6556 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 29 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340349 -408.58411 -408.58411 -102.67292 233.19481 -17.448272 -523.7653 -408.58411 0 340400 -408.58479 -408.58479 -31.059384 -5.4636794 -36.29495 -51.419524 -408.58479 0 340500 -408.58483 -408.58483 2.320173 6.2958491 4.931054 -4.2663841 -408.58483 0 340600 -408.58483 -408.58483 1.383132 2.4340441 1.0777966 0.63755524 -408.58483 0 340700 -408.58483 -408.58483 -0.46421111 -0.18672872 -0.76629493 -0.43960968 -408.58483 0 340800 -408.58483 -408.58483 0.026151977 -0.014404227 0.052314043 0.040546115 -408.58483 0 340900 -408.58483 -408.58483 -0.00065135366 -0.026817624 0.031970751 -0.0071071876 -408.58483 0 341000 -408.58483 -408.58483 -2.1966836e-05 5.008998e-06 -0.00019350899 0.00012259949 -408.58483 0 341100 -408.58483 -408.58483 -1.1833295e-07 1.2223605e-05 -1.2018432e-05 -5.6017175e-07 -408.58483 0 341200 -408.58483 -408.58483 1.6132138e-08 5.2803999e-09 2.311744e-08 1.9998573e-08 -408.58483 0 341300 -408.58483 -408.58483 -1.0262476e-09 8.456726e-09 -7.8912212e-09 -3.6442476e-09 -408.58483 0 341324 -408.58483 -408.58483 -1.173642e-09 -1.1669813e-09 -1.2997888e-09 -1.0541558e-09 -408.58483 0 Loop time of 48.1986 on 1 procs for 975 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 = -408.58411435 -408.584834839 -408.584834839 Force two-norm initial, final = 0.508225 2.88885e-12 Force max component initial, final = 0.44615 1.10711e-12 Final line search alpha, max atom move = 1 1.10711e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.15 | 44.15 | 44.15 | 0.0 | 91.60 Neigh | 1.7927 | 1.7927 | 1.7927 | 0.0 | 3.72 Comm | 0.66388 | 0.66388 | 0.66388 | 0.0 | 1.38 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.00 Other | | 1.589 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9349 ave 9349 max 9349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72202 ave 72202 max 72202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72202 Ave neighs/atom = 622.431 Neighbor list builds = 144 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 : 341324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341324 -408.66055 -408.66055 -149.14923 333.84006 -23.783309 -757.50445 -408.66055 0 341400 -408.662 -408.662 0.72868722 27.169038 12.091367 -37.074344 -408.662 0 341500 -408.66206 -408.66206 -1.1095488 -2.8052568 8.4101347 -8.9335242 -408.66206 0 341600 -408.66206 -408.66206 0.79890284 0.24871468 -0.92387205 3.0718659 -408.66206 0 341700 -408.66206 -408.66206 0.41546521 1.4515132 -0.73313056 0.52801299 -408.66206 0 341800 -408.66206 -408.66206 -0.020291815 0.24594123 -0.16154001 -0.14527666 -408.66206 0 341900 -408.66206 -408.66206 0.0016721518 0.027129996 -0.0050562105 -0.01705733 -408.66206 0 342000 -408.66206 -408.66206 -0.0028336674 0.00082266236 -0.0056118357 -0.003711829 -408.66206 0 342063 -408.66206 -408.66206 -9.2222276e-05 -0.0033581236 0.0014351687 0.0016462881 -408.66206 0 Loop time of 37.1776 on 1 procs for 739 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 = -408.660546867 -408.662058524 -408.662058524 Force two-norm initial, final = 0.733571 3.43504e-06 Force max component initial, final = 0.645186 2.85941e-06 Final line search alpha, max atom move = 1 2.85941e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.116 | 33.116 | 33.116 | 0.0 | 89.07 Neigh | 1.9811 | 1.9811 | 1.9811 | 0.0 | 5.33 Comm | 0.59074 | 0.59074 | 0.59074 | 0.0 | 1.59 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.06 Other | | 1.468 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71374 ave 71374 max 71374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71374 Ave neighs/atom = 615.293 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342063 -408.75914 -408.75914 -193.01689 416.77176 -27.070861 -968.75158 -408.75914 0 342100 -408.76144 -408.76144 138.40366 173.29974 47.169655 194.74158 -408.76144 0 342200 -408.76163 -408.76163 -8.9438213 -8.5378425 -14.181366 -4.1122553 -408.76163 0 342300 -408.76163 -408.76163 -1.8445662 -2.0514066 -0.047529703 -3.4347622 -408.76163 0 342400 -408.76163 -408.76163 -0.11398419 -1.3681989 -0.36083442 1.3870808 -408.76163 0 342500 -408.76163 -408.76163 -0.024147234 -0.023217994 -0.088467691 0.039243983 -408.76163 0 342600 -408.76163 -408.76163 -0.00041528598 -0.0012289998 -0.00077822809 0.00076136993 -408.76163 0 342700 -408.76163 -408.76163 -2.2257457e-05 -3.1770495e-05 -8.8146797e-06 -2.6187195e-05 -408.76163 0 342800 -408.76163 -408.76163 -1.6571738e-08 -2.7181253e-07 2.8651589e-07 -6.4418574e-08 -408.76163 0 342892 -408.76163 -408.76163 4.7959674e-08 9.6636512e-08 8.6842296e-09 3.8558281e-08 -408.76163 0 Loop time of 41.0559 on 1 procs for 829 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 = -408.759137219 -408.76163291 -408.76163291 Force two-norm initial, final = 0.934549 9.00611e-11 Force max component initial, final = 0.824988 8.22662e-11 Final line search alpha, max atom move = 1 8.22662e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.949 | 37.949 | 37.949 | 0.0 | 92.43 Neigh | 1.2218 | 1.2218 | 1.2218 | 0.0 | 2.98 Comm | 0.57452 | 0.57452 | 0.57452 | 0.0 | 1.40 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.01 Other | | 1.308 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71450 ave 71450 max 71450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71450 Ave neighs/atom = 615.948 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342892 -408.87712 -408.87712 -228.26295 484.01455 -26.706419 -1142.097 -408.87712 0 342900 -408.87951 -408.87951 -0.79344319 141.91342 70.417396 -214.71115 -408.87951 0 343000 -408.88062 -408.88062 -6.2345123 -22.058703 -12.154738 15.509904 -408.88062 0 343100 -408.88065 -408.88065 2.5260912 3.031627 4.5927446 -0.046098041 -408.88065 0 343200 -408.88066 -408.88066 0.71769563 1.4758186 -0.50971745 1.1869858 -408.88066 0 343300 -408.88066 -408.88066 -0.37851858 -0.91574932 0.6146844 -0.83449081 -408.88066 0 343400 -408.88066 -408.88066 -0.033484843 0.031376151 -0.13198249 0.00015180564 -408.88066 0 343500 -408.88066 -408.88066 0.043511456 -0.039611838 0.10090291 0.069243298 -408.88066 0 343600 -408.88066 -408.88066 6.7359002e-05 -0.0050534643 -0.002944608 0.0082001493 -408.88066 0 343700 -408.88066 -408.88066 -0.0022501134 -0.0033558993 -0.0027645337 -0.00062990717 -408.88066 0 343754 -408.88066 -408.88066 0.00069913727 0.00091425363 0.0015059416 -0.00032278341 -408.88066 0 Loop time of 42.5701 on 1 procs for 862 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 = -408.877115975 -408.880657208 -408.880657208 Force two-norm initial, final = 1.09954 1.53204e-06 Force max component initial, final = 0.972426 1.28204e-06 Final line search alpha, max atom move = 1 1.28204e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.293 | 39.293 | 39.293 | 0.0 | 92.30 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 2.68 Comm | 0.75172 | 0.75172 | 0.75172 | 0.0 | 1.77 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0022879 | 0.0022879 | 0.0022879 | 0.0 | 0.01 Other | | 1.383 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 94 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343754 -409.01052 -409.01052 -252.00407 530.62647 -17.928482 -1268.7102 -409.01052 0 343800 -409.01467 -409.01467 -16.513849 21.822341 -146.41349 75.049605 -409.01467 0 343900 -409.01499 -409.01499 0.69661996 -0.84447234 1.9879215 0.9464107 -409.01499 0 344000 -409.015 -409.015 -2.1390744 -4.4404938 0.25446177 -2.2311913 -409.015 0 344100 -409.015 -409.015 -0.27120873 -1.1062946 -0.34615333 0.6388217 -409.015 0 344200 -409.015 -409.015 -0.0022909793 -0.038595643 0.016357975 0.01536473 -409.015 0 344300 -409.015 -409.015 -7.9318899e-05 -0.00031487365 -0.00089351245 0.0009704294 -409.015 0 344400 -409.015 -409.015 -2.791283e-08 3.4547312e-07 -4.2945783e-07 2.4622392e-10 -409.015 0 344500 -409.015 -409.015 2.4272162e-08 5.5068371e-09 4.0775432e-08 2.6534218e-08 -409.015 0 344600 -409.015 -409.015 -1.2852136e-09 3.3060705e-09 -5.430572e-10 -6.618654e-09 -409.015 0 344691 -409.015 -409.015 2.5102964e-09 1.2182682e-08 -5.6412866e-09 9.8949369e-10 -409.015 0 Loop time of 46.032 on 1 procs for 937 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 = -409.01051979 -409.015001353 -409.015001353 Force two-norm initial, final = 1.21951 1.16366e-11 Force max component initial, final = 1.07999 1.03655e-11 Final line search alpha, max atom move = 1 1.03655e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.657 | 42.657 | 42.657 | 0.0 | 92.67 Neigh | 1.075 | 1.075 | 1.075 | 0.0 | 2.34 Comm | 0.60967 | 0.60967 | 0.60967 | 0.0 | 1.32 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.01 Other | | 1.688 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 344691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344691 -409.15394 -409.15394 -269.27214 537.33374 -5.9712064 -1339.179 -409.15394 0 344700 -409.15749 -409.15749 -311.26959 -6.1128821 -649.19898 -278.4969 -409.15749 0 344800 -409.15902 -409.15902 15.272735 53.229448 11.898614 -19.309858 -409.15902 0 344900 -409.15908 -409.15908 -3.6083045 -1.7173681 -1.8561652 -7.2513803 -409.15908 0 345000 -409.15908 -409.15908 -0.53415958 0.99136683 -1.3189317 -1.2749139 -409.15908 0 345100 -409.15908 -409.15908 -0.95105033 -0.7532416 -1.2439398 -0.85596963 -409.15908 0 345200 -409.15908 -409.15908 0.02872922 0.12997325 -0.4615279 0.4177423 -409.15908 0 345300 -409.15908 -409.15908 -0.047113998 -0.075238562 0.054746288 -0.12084972 -409.15908 0 345400 -409.15908 -409.15908 -0.00046281818 -0.00067782102 -0.00041253809 -0.00029809542 -409.15908 0 345500 -409.15908 -409.15908 2.7579002e-05 2.3725047e-05 2.1774555e-05 3.7237405e-05 -409.15908 0 345600 -409.15908 -409.15908 -1.0189403e-08 -1.6003819e-08 -3.8966195e-08 2.4401804e-08 -409.15908 0 345691 -409.15908 -409.15908 -8.9261211e-09 -1.6200763e-08 -3.0662249e-09 -7.5113754e-09 -409.15908 0 Loop time of 49.4175 on 1 procs for 1000 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 = -409.153943797 -409.159080795 -409.159080795 Force two-norm initial, final = 1.28078 1.60149e-11 Force max component initial, final = 1.1397 1.37805e-11 Final line search alpha, max atom move = 1 1.37805e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.492 | 45.492 | 45.492 | 0.0 | 92.06 Neigh | 1.308 | 1.308 | 1.308 | 0.0 | 2.65 Comm | 0.81952 | 0.81952 | 0.81952 | 0.0 | 1.66 Output | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.04 Modify | 0.02324 | 0.02324 | 0.02324 | 0.0 | 0.05 Other | | 1.754 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 345691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345691 -409.30041 -409.30041 -269.08408 515.95469 17.96376 -1341.1707 -409.30041 0 345700 -409.30407 -409.30407 -334.26948 4.5070843 -655.83163 -351.4839 -409.30407 0 345800 -409.3057 -409.3057 -0.71681424 -0.27007072 0.80291984 -2.6832918 -409.3057 0 345900 -409.30572 -409.30572 -1.3634433 -2.3609759 -1.3155634 -0.41379074 -409.30572 0 346000 -409.30572 -409.30572 -0.06351211 -0.019627563 -0.074233766 -0.096675002 -409.30572 0 346100 -409.30572 -409.30572 0.0002885503 -0.0023474009 0.0063976633 -0.0031846115 -409.30572 0 346200 -409.30572 -409.30572 1.0562137e-06 1.6499008e-06 -1.1156906e-07 1.6303094e-06 -409.30572 0 346300 -409.30572 -409.30572 -2.2843146e-08 2.6127443e-07 -2.5966244e-07 -7.0141433e-08 -409.30572 0 346391 -409.30572 -409.30572 -1.2270643e-08 -2.9986528e-08 -1.7212972e-09 -5.1041034e-09 -409.30572 0 Loop time of 34.7287 on 1 procs for 700 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 = -409.300408022 -409.305720445 -409.305720445 Force two-norm initial, final = 1.27698 2.61645e-11 Force max component initial, final = 1.14111 2.55002e-11 Final line search alpha, max atom move = 1 2.55002e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.077 | 32.077 | 32.077 | 0.0 | 92.36 Neigh | 0.85824 | 0.85824 | 0.85824 | 0.0 | 2.47 Comm | 0.74516 | 0.74516 | 0.74516 | 0.0 | 2.15 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019972 | 0.0019972 | 0.0019972 | 0.0 | 0.01 Other | | 1.046 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 346391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346391 -409.44137 -409.44137 -258.96387 450.77684 48.004902 -1275.6734 -409.44137 0 346400 -409.44475 -409.44475 -356.99366 -11.847905 -619.81235 -439.32072 -409.44475 0 346500 -409.44623 -409.44623 14.143146 21.063585 40.507781 -19.141929 -409.44623 0 346600 -409.44626 -409.44626 -0.68560083 -0.71237661 -1.1949804 -0.14944543 -409.44626 0 346700 -409.44626 -409.44626 -0.94229851 -0.27041536 0.027769898 -2.5842501 -409.44626 0 346800 -409.44626 -409.44626 0.46110686 0.64022392 0.57544142 0.16765524 -409.44626 0 346900 -409.44626 -409.44626 0.12808716 0.11651571 0.099320919 0.16842486 -409.44626 0 347000 -409.44626 -409.44626 0.0010897458 0.00033248768 -0.0021162343 0.0050529838 -409.44626 0 347039 -409.44626 -409.44626 0.00097347003 0.0023815155 0.0011768786 -0.00063798404 -409.44626 0 Loop time of 32.1535 on 1 procs for 648 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 = -409.441370119 -409.446263278 -409.446263278 Force two-norm initial, final = 1.20423 6.82719e-06 Force max component initial, final = 1.08512 2.02478e-06 Final line search alpha, max atom move = 1 2.02478e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.708 | 29.708 | 29.708 | 0.0 | 92.39 Neigh | 0.84819 | 0.84819 | 0.84819 | 0.0 | 2.64 Comm | 0.47017 | 0.47017 | 0.47017 | 0.0 | 1.46 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.01 Other | | 1.125 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 347039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347039 -409.56724 -409.56724 -229.68483 347.06944 88.042514 -1124.1664 -409.56724 0 347100 -409.57089 -409.57089 99.804572 42.874632 149.08158 107.4575 -409.57089 0 347200 -409.57111 -409.57111 -0.15365383 -0.58661236 -0.52385529 0.64950615 -409.57111 0 347300 -409.57111 -409.57111 0.30702677 0.16982694 0.30205701 0.44919635 -409.57111 0 347400 -409.57111 -409.57111 0.017037273 -0.011856243 -0.031143183 0.094111246 -409.57111 0 347500 -409.57111 -409.57111 0.0029127415 0.003864862 0.0023660831 0.0025072793 -409.57111 0 347600 -409.57111 -409.57111 0.00062720381 0.0003396058 0.0013422469 0.00019975873 -409.57111 0 347700 -409.57111 -409.57111 9.1845944e-06 4.9955563e-06 1.2566133e-06 2.1301614e-05 -409.57111 0 347768 -409.57111 -409.57111 3.9389107e-07 5.0166068e-07 3.36222e-07 3.4379054e-07 -409.57111 0 Loop time of 36.2954 on 1 procs for 729 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 = -409.567236737 -409.571110821 -409.571110821 Force two-norm initial, final = 1.05097 1.55245e-09 Force max component initial, final = 0.956025 4.26451e-10 Final line search alpha, max atom move = 1 4.26451e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.869 | 32.869 | 32.869 | 0.0 | 90.56 Neigh | 1.1558 | 1.1558 | 1.1558 | 0.0 | 3.18 Comm | 0.69326 | 0.69326 | 0.69326 | 0.0 | 1.91 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.060052 | 0.060052 | 0.060052 | 0.0 | 0.17 Other | | 1.517 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 96 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 : 347768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347768 -409.66823 -409.66823 -183.16862 205.20244 136.11392 -890.82221 -409.66823 0 347800 -409.67049 -409.67049 -7.3314531 10.399764 -10.316809 -22.077315 -409.67049 0 347900 -409.6707 -409.6707 -2.4645051 -2.2119457 -4.7652818 -0.41628798 -409.6707 0 348000 -409.67071 -409.67071 -0.72396458 -2.6192767 0.56489027 -0.11750732 -409.67071 0 348100 -409.67071 -409.67071 0.34583657 0.20617404 0.32666324 0.50467244 -409.67071 0 348200 -409.67071 -409.67071 -0.047939079 -0.054797306 0.03305478 -0.12207471 -409.67071 0 348300 -409.67071 -409.67071 -0.0088017263 0.027226519 -0.011940581 -0.041691116 -409.67071 0 348400 -409.67071 -409.67071 -0.0010697174 -0.00028195839 -0.00073954552 -0.0021876483 -409.67071 0 348500 -409.67071 -409.67071 3.6682133e-06 -8.4022246e-05 6.3921228e-05 3.1105658e-05 -409.67071 0 348600 -409.67071 -409.67071 -8.2668493e-08 -9.9875673e-08 -2.7932672e-07 1.3119692e-07 -409.67071 0 348700 -409.67071 -409.67071 2.6500676e-09 4.6755607e-09 2.3615415e-09 9.1310041e-10 -409.67071 0 348788 -409.67071 -409.67071 2.0663326e-09 2.7889689e-09 5.1005294e-09 -1.6905006e-09 -409.67071 0 Loop time of 50.2514 on 1 procs for 1020 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 = -409.668228737 -409.670705835 -409.670705835 Force two-norm initial, final = 0.824752 5.54969e-12 Force max component initial, final = 0.757434 4.33607e-12 Final line search alpha, max atom move = 1 4.33607e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.769 | 46.769 | 46.769 | 0.0 | 93.07 Neigh | 0.82743 | 0.82743 | 0.82743 | 0.0 | 1.65 Comm | 0.67664 | 0.67664 | 0.67664 | 0.0 | 1.35 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0032647 | 0.0032647 | 0.0032647 | 0.0 | 0.01 Other | | 1.975 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348788 -409.73599 -409.73599 -124.52474 33.116691 190.15572 -596.84661 -409.73599 0 348800 -409.73683 -409.73683 -67.614484 -10.671688 -101.72893 -90.442834 -409.73683 0 348900 -409.73712 -409.73712 -0.025235537 -1.0089889 -0.7691178 1.7024001 -409.73712 0 349000 -409.73712 -409.73712 0.41698416 -0.0057730474 0.39452726 0.86219825 -409.73712 0 349100 -409.73712 -409.73712 -0.014148202 0.024821704 0.023946111 -0.091212422 -409.73712 0 349200 -409.73712 -409.73712 7.7293823e-07 8.6993838e-05 -0.00014504106 6.0366033e-05 -409.73712 0 349240 -409.73712 -409.73712 -3.6497248e-09 -4.7904603e-07 4.8881756e-07 -2.0720705e-08 -409.73712 0 Loop time of 22.0789 on 1 procs for 452 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 = -409.73599383 -409.737118228 -409.737118228 Force two-norm initial, final = 0.559313 1.1694e-09 Force max component initial, final = 0.507401 4.15491e-10 Final line search alpha, max atom move = 1 4.15491e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.587 | 20.587 | 20.587 | 0.0 | 93.24 Neigh | 0.3977 | 0.3977 | 0.3977 | 0.0 | 1.80 Comm | 0.30665 | 0.30665 | 0.30665 | 0.0 | 1.39 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.10 Other | | 0.7654 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 349240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349240 -409.76541 -409.76541 -52.849045 -149.08853 241.26275 -250.72135 -409.76541 0 349300 -409.76565 -409.76565 2.9038247 4.7927071 1.6489114 2.2698557 -409.76565 0 349400 -409.76566 -409.76566 3.3616852 0.21858533 0.92070754 8.9457628 -409.76566 0 349500 -409.76566 -409.76566 -0.53763336 -1.2461425 0.94849502 -1.3152526 -409.76566 0 349600 -409.76566 -409.76566 -0.00020154133 -0.0010798049 -0.00012411013 0.00059929099 -409.76566 0 349670 -409.76566 -409.76566 1.3572356e-06 0.00016653356 -0.00027025566 0.0001077938 -409.76566 0 Loop time of 21.1398 on 1 procs for 430 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 = -409.76541428 -409.765657396 -409.765657396 Force two-norm initial, final = 0.330756 2.85976e-07 Force max component initial, final = 0.213126 2.29694e-07 Final line search alpha, max atom move = 1 2.29694e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.513 | 19.513 | 19.513 | 0.0 | 92.30 Neigh | 0.45591 | 0.45591 | 0.45591 | 0.0 | 2.16 Comm | 0.32583 | 0.32583 | 0.32583 | 0.0 | 1.54 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.01 Other | | 0.8439 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 349670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349670 -409.75598 -409.75598 13.654861 -332.20302 286.98497 86.182628 -409.75598 0 349700 -409.75607 -409.75607 -8.0590891 2.2252589 -15.02929 -11.373237 -409.75607 0 349800 -409.75608 -409.75608 0.53093727 0.98070644 -0.28268961 0.89479498 -409.75608 0 349900 -409.75608 -409.75608 -0.65935396 -1.6480799 0.35492648 -0.68490841 -409.75608 0 350000 -409.75608 -409.75608 0.018032648 -0.058254229 0.06727898 0.045073192 -409.75608 0 350100 -409.75608 -409.75608 -0.038598172 0.0094388964 -0.090891956 -0.034341454 -409.75608 0 350200 -409.75608 -409.75608 -3.8459646e-06 -6.5368611e-06 9.2109451e-07 -5.9221273e-06 -409.75608 0 350300 -409.75608 -409.75608 -1.6577445e-07 -4.374349e-08 -2.2380523e-07 -2.2977462e-07 -409.75608 0 350356 -409.75608 -409.75608 7.2546505e-09 2.2889755e-08 -2.864369e-08 2.7517887e-08 -409.75608 0 Loop time of 33.5667 on 1 procs for 686 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 = -409.755982695 -409.756081781 -409.756081781 Force two-norm initial, final = 0.382095 3.92623e-11 Force max component initial, final = 0.282378 2.43439e-11 Final line search alpha, max atom move = 1 2.43439e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.738 | 31.738 | 31.738 | 0.0 | 94.55 Neigh | 0.27748 | 0.27748 | 0.27748 | 0.0 | 0.83 Comm | 0.4628 | 0.4628 | 0.4628 | 0.0 | 1.38 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 0.01 Other | | 1.086 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 350356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350356 -409.71205 -409.71205 80.546113 -478.45499 318.80967 401.28366 -409.71205 0 350400 -409.71262 -409.71262 10.582661 1.5065974 32.637055 -2.3956695 -409.71262 0 350500 -409.71265 -409.71265 -0.090432382 1.8867085 -0.10495971 -2.0530459 -409.71265 0 350600 -409.71265 -409.71265 -0.22836892 0.061157321 0.50948902 -1.2557531 -409.71265 0 350700 -409.71265 -409.71265 -0.15401171 -0.23448465 -0.1347909 -0.092759578 -409.71265 0 350800 -409.71265 -409.71265 0.0041958801 0.087489503 -0.03816103 -0.036740833 -409.71265 0 350900 -409.71265 -409.71265 -0.0049333104 -0.020074373 -0.016675033 0.021949475 -409.71265 0 351000 -409.71265 -409.71265 -0.018856845 -0.025475687 -0.040537809 0.0094429596 -409.71265 0 351100 -409.71265 -409.71265 -0.0015679311 -0.0011958079 -0.0022198792 -0.0012881061 -409.71265 0 351200 -409.71265 -409.71265 2.2005288e-08 3.3393108e-07 1.5735516e-07 -4.2527037e-07 -409.71265 0 351300 -409.71265 -409.71265 -3.5453024e-11 6.3507173e-10 -5.8561883e-09 5.1147575e-09 -409.71265 0 351307 -409.71265 -409.71265 4.1353055e-09 4.5085578e-09 3.1039994e-09 4.7933593e-09 -409.71265 0 Loop time of 48.0097 on 1 procs for 951 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712054976 -409.712647616 -409.712647616 Force two-norm initial, final = 0.607181 9.59673e-12 Force max component initial, final = 0.406699 4.07416e-12 Final line search alpha, max atom move = 1 4.07416e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.008 | 45.008 | 45.008 | 0.0 | 93.75 Neigh | 0.5205 | 0.5205 | 0.5205 | 0.0 | 1.08 Comm | 0.59361 | 0.59361 | 0.59361 | 0.0 | 1.24 Output | 0.021271 | 0.021271 | 0.021271 | 0.0 | 0.04 Modify | 0.0024672 | 0.0024672 | 0.0024672 | 0.0 | 0.01 Other | | 1.864 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351307 -409.64161 -409.64161 132.42203 -587.4819 334.46614 650.28186 -409.64161 0 351400 -409.64297 -409.64297 7.0642394 22.244489 -0.87325701 -0.17851393 -409.64297 0 351500 -409.64298 -409.64298 -0.27858693 -0.68050998 -1.0625018 0.90725101 -409.64298 0 351600 -409.64298 -409.64298 -0.012170614 0.057886897 -0.12803835 0.033639616 -409.64298 0 351700 -409.64298 -409.64298 -0.026846389 -0.026039286 -0.017227388 -0.037272492 -409.64298 0 351800 -409.64298 -409.64298 -6.290599e-06 0.00029393174 -0.00028604616 -2.6757383e-05 -409.64298 0 351900 -409.64298 -409.64298 -1.337463e-07 -3.5864888e-08 -2.3281471e-07 -1.3255929e-07 -409.64298 0 352000 -409.64298 -409.64298 -9.3012508e-09 -1.3704346e-08 -1.3024952e-08 -1.1744539e-09 -409.64298 0 352100 -409.64298 -409.64298 1.1389496e-08 7.9391996e-09 1.8424925e-08 7.804363e-09 -409.64298 0 352143 -409.64298 -409.64298 -3.5775229e-10 -6.9309152e-10 -1.6622861e-09 1.2821207e-09 -409.64298 0 Loop time of 38.222 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.641607866 -409.64298397 -409.64298397 Force two-norm initial, final = 0.818293 3.38105e-12 Force max component initial, final = 0.552792 1.41294e-12 Final line search alpha, max atom move = 1 1.41294e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.673 | 35.673 | 35.673 | 0.0 | 93.33 Neigh | 0.55951 | 0.55951 | 0.55951 | 0.0 | 1.46 Comm | 0.51228 | 0.51228 | 0.51228 | 0.0 | 1.34 Output | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.04 Modify | 0.0021553 | 0.0021553 | 0.0021553 | 0.0 | 0.01 Other | | 1.458 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352143 -409.57337 -409.57337 132.5598 -8.1925228 -226.65457 632.5265 -409.57337 0 352200 -409.57453 -409.57453 6.0973882 14.929658 -2.716115 6.0786216 -409.57453 0 352300 -409.57456 -409.57456 1.0437311 0.87466353 1.0996139 1.156916 -409.57456 0 352400 -409.57456 -409.57456 -0.36706418 -0.56000132 -0.3609491 -0.18024212 -409.57456 0 352500 -409.57456 -409.57456 -0.0013976905 -0.0042042743 -0.0010574722 0.001068675 -409.57456 0 352600 -409.57456 -409.57456 -6.9170331e-05 -0.00012095876 -0.00014267152 5.6119289e-05 -409.57456 0 352700 -409.57456 -409.57456 -3.4807353e-06 -5.4949918e-06 7.6074989e-07 -5.7079641e-06 -409.57456 0 352800 -409.57456 -409.57456 6.514481e-09 1.3458967e-08 1.8968313e-08 -1.2883837e-08 -409.57456 0 352868 -409.57456 -409.57456 2.9367769e-09 3.4621716e-09 4.4767055e-09 8.7145351e-10 -409.57456 0 Loop time of 33.2154 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 = -409.573372461 -409.574559719 -409.574559719 Force two-norm initial, final = 0.59836 6.61556e-12 Force max component initial, final = 0.537754 3.80675e-12 Final line search alpha, max atom move = 1 3.80675e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.175 | 31.175 | 31.175 | 0.0 | 93.86 Neigh | 0.45975 | 0.45975 | 0.45975 | 0.0 | 1.38 Comm | 0.30338 | 0.30338 | 0.30338 | 0.0 | 0.91 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.042427 | 0.042427 | 0.042427 | 0.0 | 0.13 Other | | 1.234 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352868 -409.47483 -409.47483 184.94129 -635.54085 274.14307 916.22164 -409.47483 0 352900 -409.47713 -409.47713 -38.214712 -86.673912 3.2904892 -31.260715 -409.47713 0 353000 -409.47736 -409.47736 -0.7490355 -1.7359271 -0.97157351 0.4603941 -409.47736 0 353100 -409.47736 -409.47736 1.3541541 -0.57129741 2.7590964 1.8746632 -409.47736 0 353200 -409.47736 -409.47736 0.044107648 0.074317079 -0.0094231945 0.06742906 -409.47736 0 353300 -409.47736 -409.47736 0.00045291126 0.036817469 -0.039447738 0.003989003 -409.47736 0 353400 -409.47736 -409.47736 0.00010839478 0.00038705164 -0.00014493917 8.3071871e-05 -409.47736 0 353500 -409.47736 -409.47736 -6.1333328e-07 -9.3846033e-08 -8.0174196e-07 -9.4441185e-07 -409.47736 0 353600 -409.47736 -409.47736 -1.4548436e-08 -1.6320656e-08 -1.7414358e-08 -9.9102936e-09 -409.47736 0 353617 -409.47736 -409.47736 -3.1068725e-08 -1.1271977e-08 -3.8235092e-08 -4.3699105e-08 -409.47736 0 Loop time of 34.5292 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 = -409.474826618 -409.477360718 -409.477360718 Force two-norm initial, final = 1.00973 5.19097e-11 Force max component initial, final = 0.779024 3.71499e-11 Final line search alpha, max atom move = 1 3.71499e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.116 | 32.116 | 32.116 | 0.0 | 93.01 Neigh | 0.7066 | 0.7066 | 0.7066 | 0.0 | 2.05 Comm | 0.49929 | 0.49929 | 0.49929 | 0.0 | 1.45 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0017972 | 0.0017972 | 0.0017972 | 0.0 | 0.01 Other | | 1.205 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 353617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353617 -409.37242 -409.37242 197.35318 -643.32813 262.41055 972.9771 -409.37242 0 353700 -409.37516 -409.37516 8.3965346 9.77062 12.592677 2.8263066 -409.37516 0 353800 -409.37518 -409.37518 1.3151514 1.789876 -0.70564886 2.861227 -409.37518 0 353900 -409.37518 -409.37518 -0.31275392 0.16862187 0.020360941 -1.1272446 -409.37518 0 354000 -409.37518 -409.37518 -0.0029802882 -0.007253908 0.0019565291 -0.0036434857 -409.37518 0 354100 -409.37518 -409.37518 0.00016044374 -0.00080194884 9.1797761e-05 0.0011914823 -409.37518 0 354105 -409.37518 -409.37518 6.1410215e-05 8.8952525e-05 -6.3986913e-05 0.00015926503 -409.37518 0 Loop time of 22.6438 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.372415031 -409.375180331 -409.375180331 Force two-norm initial, final = 1.05231 4.59892e-07 Force max component initial, final = 0.827405 1.35416e-07 Final line search alpha, max atom move = 1 1.35416e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.997 | 20.997 | 20.997 | 0.0 | 92.73 Neigh | 0.49096 | 0.49096 | 0.49096 | 0.0 | 2.17 Comm | 0.39106 | 0.39106 | 0.39106 | 0.0 | 1.73 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.10 Other | | 0.7427 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354105 -409.27371 -409.27371 192.37643 -608.88919 237.36264 948.65583 -409.27371 0 354200 -409.27626 -409.27626 9.3276405 8.065628 11.890214 8.0270791 -409.27626 0 354300 -409.27628 -409.27628 -1.2362793 -2.2801001 -0.20506624 -1.2236717 -409.27628 0 354400 -409.27628 -409.27628 -0.088349296 0.44340472 -0.36217082 -0.34628178 -409.27628 0 354500 -409.27628 -409.27628 0.31461342 0.55242721 0.51684735 -0.12543428 -409.27628 0 354600 -409.27628 -409.27628 0.0074547973 -0.012682659 0.047932268 -0.012885217 -409.27628 0 354700 -409.27628 -409.27628 0.0030827141 0.013458191 -0.0016168092 -0.0025932396 -409.27628 0 354712 -409.27628 -409.27628 0.0093431789 0.056205083 0.015178364 -0.04335391 -409.27628 0 Loop time of 28.0652 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 = -409.273712465 -409.276279976 -409.276279976 Force two-norm initial, final = 1.01444 6.25732e-05 Force max component initial, final = 0.806853 4.78248e-05 Final line search alpha, max atom move = 1 4.78248e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.976 | 25.976 | 25.976 | 0.0 | 92.56 Neigh | 0.55056 | 0.55056 | 0.55056 | 0.0 | 1.96 Comm | 0.52965 | 0.52965 | 0.52965 | 0.0 | 1.89 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.042524 | 0.042524 | 0.042524 | 0.0 | 0.15 Other | | 0.9661 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 354712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354712 -409.18536 -409.18536 174.10319 -537.87458 203.27565 856.90848 -409.18536 0 354800 -409.18741 -409.18741 -1.0394203 0.79404614 -2.484569 -1.4277381 -409.18741 0 354900 -409.18742 -409.18742 -2.8275657 -2.2574047 -5.0988802 -1.1264122 -409.18742 0 354986 -409.18742 -409.18742 -0.015384996 -0.14822348 -0.045525281 0.14759378 -409.18742 0 Loop time of 13.0295 on 1 procs for 274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.185360072 -409.187418658 -409.187418658 Force two-norm initial, final = 0.90905 0.000186169 Force max component initial, final = 0.728938 0.000126136 Final line search alpha, max atom move = 1 0.000126136 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.738 | 11.738 | 11.738 | 0.0 | 90.08 Neigh | 0.57688 | 0.57688 | 0.57688 | 0.0 | 4.43 Comm | 0.20693 | 0.20693 | 0.20693 | 0.0 | 1.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.01 Other | | 0.5072 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 354986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354986 -409.11237 -409.11237 144.40661 -441.25832 161.95897 712.51917 -409.11237 0 355000 -409.11353 -409.11353 -15.709681 -9.735781 -32.28854 -5.1047204 -409.11353 0 355100 -409.11378 -409.11378 -1.1848958 -1.9344032 -1.4314464 -0.18883785 -409.11378 0 355200 -409.11378 -409.11378 -0.93215951 -1.3579197 -0.31817311 -1.1203857 -409.11378 0 355300 -409.11378 -409.11378 -0.1899612 -0.44225211 0.31792687 -0.44555836 -409.11378 0 355400 -409.11378 -409.11378 -0.019599853 -0.018644744 -0.041414193 0.0012593792 -409.11378 0 355500 -409.11378 -409.11378 -0.011565995 -0.033349171 0.00020895064 -0.0015577635 -409.11378 0 355600 -409.11378 -409.11378 -0.001083705 -0.00081677284 -0.0016531074 -0.00078123467 -409.11378 0 355700 -409.11378 -409.11378 -6.7500303e-08 -5.4587295e-06 3.3525844e-06 1.9036442e-06 -409.11378 0 355800 -409.11378 -409.11378 5.6363296e-08 6.2703755e-08 6.6409794e-08 3.9976338e-08 -409.11378 0 355804 -409.11378 -409.11378 4.6064142e-08 6.1035531e-08 8.5144111e-08 -7.9872144e-09 -409.11378 0 Loop time of 37.7564 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 = -409.112372207 -409.113779126 -409.113779126 Force two-norm initial, final = 0.752065 1.18444e-10 Force max component initial, final = 0.606202 7.24418e-11 Final line search alpha, max atom move = 1 7.24418e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.235 | 35.235 | 35.235 | 0.0 | 93.32 Neigh | 0.60696 | 0.60696 | 0.60696 | 0.0 | 1.61 Comm | 0.53874 | 0.53874 | 0.53874 | 0.0 | 1.43 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.0026581 | 0.0026581 | 0.0026581 | 0.0 | 0.01 Other | | 1.373 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 355804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355804 -409.05835 -409.05835 106.55982 -324.23492 116.7644 527.14997 -409.05835 0 355900 -409.05912 -409.05912 0.26721291 1.8242255 -2.8589776 1.8363908 -409.05912 0 356000 -409.05912 -409.05912 0.77177133 1.6614049 -0.54684999 1.2007591 -409.05912 0 356100 -409.05912 -409.05912 0.18622911 0.37876969 0.37652237 -0.19660471 -409.05912 0 356200 -409.05912 -409.05912 0.031609849 0.025687213 0.033118435 0.036023898 -409.05912 0 356300 -409.05912 -409.05912 9.8639925e-06 5.1978453e-05 3.0192721e-05 -5.2579197e-05 -409.05912 0 356335 -409.05912 -409.05912 -2.3611185e-05 -3.4208117e-05 6.8774952e-07 -3.7313189e-05 -409.05912 0 Loop time of 24.2748 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 = -409.058345846 -409.059120003 -409.059120003 Force two-norm initial, final = 0.555166 5.13547e-08 Force max component initial, final = 0.448549 3.17476e-08 Final line search alpha, max atom move = 1 3.17476e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.588 | 22.588 | 22.588 | 0.0 | 93.05 Neigh | 0.26589 | 0.26589 | 0.26589 | 0.0 | 1.10 Comm | 0.46534 | 0.46534 | 0.46534 | 0.0 | 1.92 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.9539 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 356335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356335 -409.02563 -409.02563 66.644524 -193.07768 71.517689 321.49356 -409.02563 0 356400 -409.02592 -409.02592 -0.59640333 3.2041999 2.376233 -7.3696428 -409.02592 0 356500 -409.02592 -409.02592 -0.34739227 -1.5576852 -0.073499001 0.58900739 -409.02592 0 356600 -409.02592 -409.02592 -0.016393536 -0.089899376 -0.23677216 0.27749093 -409.02592 0 356700 -409.02592 -409.02592 0.22755887 0.46021156 0.058551876 0.16391316 -409.02592 0 356794 -409.02592 -409.02592 0.0042392479 0.0078758402 0.0030977851 0.0017441183 -409.02592 0 Loop time of 21.1159 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.025630591 -409.025922411 -409.025922411 Force two-norm initial, final = 0.336799 8.34659e-06 Force max component initial, final = 0.273583 6.70307e-06 Final line search alpha, max atom move = 1 6.70307e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.692 | 19.692 | 19.692 | 0.0 | 93.26 Neigh | 0.29063 | 0.29063 | 0.29063 | 0.0 | 1.38 Comm | 0.34026 | 0.34026 | 0.34026 | 0.0 | 1.61 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.01 Other | | 0.7917 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 356794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356794 -409.01554 -409.01554 22.968847 -58.117909 23.41178 103.61267 -409.01554 0 356800 -409.01557 -409.01557 3.4863844 3.4846397 12.093059 -5.1185449 -409.01557 0 356900 -409.01558 -409.01558 -1.7145037 -2.2103315 -2.1604705 -0.77270892 -409.01558 0 357000 -409.01558 -409.01558 -0.28254365 -0.22544515 -0.31611461 -0.30607118 -409.01558 0 357100 -409.01558 -409.01558 -0.041142338 -0.0076169677 0.037001709 -0.15281176 -409.01558 0 357200 -409.01558 -409.01558 0.020740054 0.01077522 0.059194695 -0.007749754 -409.01558 0 357300 -409.01558 -409.01558 0.0005142131 0.00011957224 0.0009741848 0.00044888227 -409.01558 0 357400 -409.01558 -409.01558 7.6945368e-06 8.9465541e-07 1.244538e-05 9.743575e-06 -409.01558 0 357443 -409.01558 -409.01558 -1.5713744e-07 -3.6660602e-07 -2.1869844e-07 1.1389214e-07 -409.01558 0 Loop time of 29.5952 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 = -409.015542141 -409.015580267 -409.015580267 Force two-norm initial, final = 0.107894 3.9817e-10 Force max component initial, final = 0.0881771 3.12005e-10 Final line search alpha, max atom move = 1 3.12005e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.924 | 27.924 | 27.924 | 0.0 | 94.35 Neigh | 0.14166 | 0.14166 | 0.14166 | 0.0 | 0.48 Comm | 0.38345 | 0.38345 | 0.38345 | 0.0 | 1.30 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0021019 | 0.0021019 | 0.0021019 | 0.0 | 0.01 Other | | 1.144 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 357443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357443 -409.02844 -409.02844 -25.913233 76.713455 -27.869726 -126.58343 -409.02844 0 357500 -409.02849 -409.02849 4.2027713 6.6480601 2.71867 3.2415839 -409.02849 0 357600 -409.02849 -409.02849 0.54706188 3.1246437 -2.7210411 1.2375831 -409.02849 0 357700 -409.02849 -409.02849 0.033651969 0.075455698 0.011521533 0.013978677 -409.02849 0 357800 -409.02849 -409.02849 0.00071201849 -0.0099717581 0.010410793 0.0016970207 -409.02849 0 357900 -409.02849 -409.02849 -3.174359e-09 -8.5234047e-06 -9.5770385e-06 1.809092e-05 -409.02849 0 357907 -409.02849 -409.02849 8.2729987e-06 1.0485444e-05 5.6332349e-06 8.7003169e-06 -409.02849 0 Loop time of 21.2985 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 = -409.028436307 -409.028489614 -409.028489614 Force two-norm initial, final = 0.133624 1.55866e-08 Force max component initial, final = 0.107728 8.92309e-09 Final line search alpha, max atom move = 1 8.92309e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 94.46 Neigh | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.78 Comm | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.91 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.8194 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 357907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357907 -409.0638 -409.0638 -66.954878 209.1979 -73.127031 -336.9355 -409.0638 0 358000 -409.06413 -409.06413 4.8751097 15.003531 4.7746433 -5.152845 -409.06413 0 358100 -409.06413 -409.06413 1.1283342 1.3922405 0.38808097 1.6046811 -409.06413 0 358200 -409.06413 -409.06413 0.0022870068 0.004833794 0.0057240381 -0.0036968118 -409.06413 0 358300 -409.06413 -409.06413 -0.00015130268 -0.00013943359 -0.00017662125 -0.00013785321 -409.06413 0 358400 -409.06413 -409.06413 3.1067203e-08 3.067359e-08 2.7533178e-08 3.499484e-08 -409.06413 0 358421 -409.06413 -409.06413 1.4731788e-09 -2.8724065e-09 3.5484796e-09 3.7434632e-09 -409.06413 0 Loop time of 23.8116 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.063799805 -409.064130593 -409.064130593 Force two-norm initial, final = 0.355749 2.32198e-11 Force max component initial, final = 0.28674 5.79738e-12 Final line search alpha, max atom move = 1 5.79738e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.107 | 22.107 | 22.107 | 0.0 | 92.84 Neigh | 0.44493 | 0.44493 | 0.44493 | 0.0 | 1.87 Comm | 0.40101 | 0.40101 | 0.40101 | 0.0 | 1.68 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.09 Other | | 0.8367 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 358421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358421 -409.12019 -409.12019 -107.11514 333.49631 -119.47378 -535.36795 -409.12019 0 358500 -409.12101 -409.12101 -5.0562329 11.210222 -3.1419345 -23.236986 -409.12101 0 358600 -409.12101 -409.12101 1.2997541 2.1507607 1.2086493 0.53985231 -409.12101 0 358700 -409.12101 -409.12101 0.13683918 -0.041721277 0.044625896 0.40761293 -409.12101 0 358800 -409.12101 -409.12101 -0.38658989 -0.38477668 -0.30634691 -0.46864606 -409.12101 0 358900 -409.12101 -409.12101 1.1087013e-05 -6.8880949e-05 -7.192052e-05 0.00017406251 -409.12101 0 359000 -409.12101 -409.12101 1.7241294e-06 5.0237567e-06 4.0861025e-06 -3.9374712e-06 -409.12101 0 359029 -409.12101 -409.12101 -3.4118749e-06 -5.9097296e-06 -5.352166e-06 1.0262707e-06 -409.12101 0 Loop time of 28.152 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 = -409.120190671 -409.121014193 -409.121014193 Force two-norm initial, final = 0.565701 6.88296e-09 Force max component initial, final = 0.455583 5.02782e-09 Final line search alpha, max atom move = 1 5.02782e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.043 | 26.043 | 26.043 | 0.0 | 92.51 Neigh | 0.53729 | 0.53729 | 0.53729 | 0.0 | 1.91 Comm | 0.52962 | 0.52962 | 0.52962 | 0.0 | 1.88 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.04246 | 0.04246 | 0.04246 | 0.0 | 0.15 Other | | 0.999 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 359029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359029 -409.1951 -409.1951 -143.91175 435.56192 -160.19358 -707.10358 -409.1951 0 359100 -409.19651 -409.19651 -5.9189788 8.255198 -6.9396526 -19.072482 -409.19651 0 359200 -409.19655 -409.19655 0.68219507 -0.63717595 -0.53711026 3.2208714 -409.19655 0 359300 -409.19655 -409.19655 0.76347632 -0.20711461 -0.052356908 2.5499005 -409.19655 0 359400 -409.19655 -409.19655 0.13368707 -0.40072805 0.1906324 0.61115686 -409.19655 0 359492 -409.19655 -409.19655 0.015059384 -0.096229473 0.0047202236 0.1366874 -409.19655 0 Loop time of 21.7891 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 = -409.195104455 -409.196549361 -409.196549361 Force two-norm initial, final = 0.745202 0.000187109 Force max component initial, final = 0.601666 0.000116316 Final line search alpha, max atom move = 1 0.000116316 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 92.22 Neigh | 0.67594 | 0.67594 | 0.67594 | 0.0 | 3.10 Comm | 0.26456 | 0.26456 | 0.26456 | 0.0 | 1.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.01 Other | | 0.7529 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 359492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359492 -409.28478 -409.28478 -169.0001 526.32276 -198.29394 -835.02912 -409.28478 0 359500 -409.28616 -409.28616 5.9040707 44.013344 -117.39643 91.0953 -409.28616 0 359600 -409.28683 -409.28683 -2.8796595 -0.97233818 0.086596645 -7.753237 -409.28683 0 359700 -409.28683 -409.28683 -2.9002364 0.30972741 -6.919795 -2.0906417 -409.28683 0 359800 -409.28684 -409.28684 0.69436647 1.6909903 1.4274887 -1.0353795 -409.28684 0 359900 -409.28684 -409.28684 -0.001286026 0.042720453 0.010128308 -0.05670684 -409.28684 0 360000 -409.28684 -409.28684 -0.00015654752 -0.00091167365 -3.0818397e-05 0.00047284947 -409.28684 0 360100 -409.28684 -409.28684 -1.1233397e-05 6.2002847e-05 2.645847e-05 -0.00012216151 -409.28684 0 360200 -409.28684 -409.28684 3.0105552e-06 1.7406536e-05 6.7322887e-06 -1.5107159e-05 -409.28684 0 360264 -409.28684 -409.28684 2.083962e-07 -9.691869e-07 -8.991896e-07 2.4935651e-06 -409.28684 0 Loop time of 35.657 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 = -409.284777641 -409.286835812 -409.286835812 Force two-norm initial, final = 0.886766 2.41222e-09 Force max component initial, final = 0.710424 2.12172e-09 Final line search alpha, max atom move = 1 2.12172e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.302 | 33.302 | 33.302 | 0.0 | 93.40 Neigh | 0.6438 | 0.6438 | 0.6438 | 0.0 | 1.81 Comm | 0.30358 | 0.30358 | 0.30358 | 0.0 | 0.85 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.043 | 0.043 | 0.043 | 0.0 | 0.12 Other | | 1.364 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 360264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360264 -409.38399 -409.38399 -185.16605 587.00695 -227.59562 -914.90948 -409.38399 0 360300 -409.38635 -409.38635 12.219833 -23.844208 51.464083 9.0396237 -409.38635 0 360400 -409.38651 -409.38651 1.4409729 -1.4341678 0.19724984 5.5598367 -409.38651 0 360500 -409.38651 -409.38651 -0.55574923 0.27394194 -0.36495574 -1.5762339 -409.38651 0 360600 -409.38651 -409.38651 0.043108097 0.32272297 -0.1309191 -0.062479583 -409.38651 0 360700 -409.38651 -409.38651 -0.0034347166 -0.061866851 -0.021685885 0.073248586 -409.38651 0 360800 -409.38651 -409.38651 0.018710237 0.047447365 -0.022167082 0.03085043 -409.38651 0 360900 -409.38651 -409.38651 0.0052284462 0.0056272366 0.0060594316 0.0039986705 -409.38651 0 360963 -409.38651 -409.38651 -0.00023335284 -0.00029105122 0.00058328776 -0.00099229507 -409.38651 0 Loop time of 32.3735 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 = -409.383992692 -409.386509469 -409.386509469 Force two-norm initial, final = 0.977778 1.07628e-06 Force max component initial, final = 0.778267 8.44211e-07 Final line search alpha, max atom move = 1 8.44211e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.963 | 29.963 | 29.963 | 0.0 | 92.55 Neigh | 0.69621 | 0.69621 | 0.69621 | 0.0 | 2.15 Comm | 0.52802 | 0.52802 | 0.52802 | 0.0 | 1.63 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019588 | 0.0019588 | 0.0019588 | 0.0 | 0.01 Other | | 1.184 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 360963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360963 -409.48596 -409.48596 -187.63057 615.97395 -251.07168 -927.79398 -409.48596 0 361000 -409.48845 -409.48845 3.5186234 -49.8909 1.7510287 58.695742 -409.48845 0 361100 -409.48862 -409.48862 0.12911516 1.5000128 -4.9108024 3.7981351 -409.48862 0 361200 -409.48862 -409.48862 -0.69424996 -1.0682227 -0.59222387 -0.42230331 -409.48862 0 361300 -409.48862 -409.48862 -0.077617018 -0.036961002 -0.14178224 -0.054107809 -409.48862 0 361400 -409.48862 -409.48862 0.012797426 0.018874515 -0.0063867881 0.025904551 -409.48862 0 361465 -409.48862 -409.48862 -0.0030790535 0.00031821933 0.0076838827 -0.017239262 -409.48862 0 Loop time of 23.4773 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 = -409.485960358 -409.488619716 -409.488619716 Force two-norm initial, final = 1.00449 1.66798e-05 Force max component initial, final = 0.789099 1.46644e-05 Final line search alpha, max atom move = 1 1.46644e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.479 | 21.479 | 21.479 | 0.0 | 91.49 Neigh | 0.72904 | 0.72904 | 0.72904 | 0.0 | 3.11 Comm | 0.39807 | 0.39807 | 0.39807 | 0.0 | 1.70 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.01 Other | | 0.87 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 361465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361465 -409.58232 -409.58232 -177.74977 600.97057 -262.90259 -871.31727 -409.58232 0 361500 -409.58454 -409.58454 3.74669 -17.622055 37.645985 -8.7838605 -409.58454 0 361600 -409.58471 -409.58471 0.61594918 -1.2623774 2.9987027 0.11152225 -409.58471 0 361700 -409.58471 -409.58471 0.30971701 1.4594082 0.21958857 -0.74984574 -409.58471 0 361800 -409.58471 -409.58471 0.26824325 -0.40805276 0.79105653 0.42172599 -409.58471 0 361900 -409.58471 -409.58471 -0.012161447 -0.012037605 -0.011359468 -0.013087268 -409.58471 0 361915 -409.58471 -409.58471 0.033085915 0.048535536 0.025341252 0.025380957 -409.58471 0 Loop time of 20.8156 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582319175 -409.584710368 -409.584710368 Force two-norm initial, final = 0.958561 5.26763e-05 Force max component initial, final = 0.740945 4.12538e-05 Final line search alpha, max atom move = 1 4.12538e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.194 | 19.194 | 19.194 | 0.0 | 92.21 Neigh | 0.49663 | 0.49663 | 0.49663 | 0.0 | 2.39 Comm | 0.24652 | 0.24652 | 0.24652 | 0.0 | 1.18 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.10 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.01 Other | | 0.8566 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361915 -409.66353 -409.66353 -149.24353 542.33031 -264.20473 -725.85617 -409.66353 0 362000 -409.66523 -409.66523 -1.4596173 9.7895582 -5.0036702 -9.16474 -409.66523 0 362100 -409.66525 -409.66525 -2.7799441 -3.3549677 -4.4903954 -0.49446921 -409.66525 0 362200 -409.66525 -409.66525 -0.31129717 -1.6225009 0.26303529 0.42557412 -409.66525 0 362300 -409.66525 -409.66525 -0.096998455 -0.075177843 -0.16199501 -0.053822515 -409.66525 0 362400 -409.66525 -409.66525 0.0021253097 0.10272431 -0.026663881 -0.0696845 -409.66525 0 362500 -409.66525 -409.66525 0.0043705709 0.0018927336 0.0078825197 0.0033364593 -409.66525 0 362505 -409.66525 -409.66525 -0.009909339 -0.011201026 -0.0060641179 -0.012462873 -409.66525 0 Loop time of 27.4769 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663525018 -409.665248191 -409.665248191 Force two-norm initial, final = 0.828021 1.52424e-05 Force max component initial, final = 0.617157 1.05979e-05 Final line search alpha, max atom move = 1 1.05979e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.35 | 25.35 | 25.35 | 0.0 | 92.26 Neigh | 0.65176 | 0.65176 | 0.65176 | 0.0 | 2.37 Comm | 0.37775 | 0.37775 | 0.37775 | 0.0 | 1.37 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.07 Other | | 1.079 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 362505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362505 -409.71994 -409.71994 -103.54674 442.15532 -247.42148 -505.37406 -409.71994 0 362600 -409.7208 -409.7208 -6.5365155 23.565868 -8.3020224 -34.873392 -409.7208 0 362700 -409.72081 -409.72081 -3.5692556 -0.76885507 -5.3758743 -4.5630375 -409.72081 0 362800 -409.72081 -409.72081 -0.574755 -0.64254482 -0.30399466 -0.77772553 -409.72081 0 362900 -409.72081 -409.72081 -0.23545656 -0.26350902 -0.23012566 -0.21273498 -409.72081 0 363000 -409.72081 -409.72081 0.0047522162 0.0060543626 0.0029305221 0.0052717638 -409.72081 0 363100 -409.72081 -409.72081 0.0009099539 -0.00086648988 0.00085313866 0.0027432129 -409.72081 0 363200 -409.72081 -409.72081 2.487438e-05 0.00029454521 -0.00026481634 4.4894262e-05 -409.72081 0 363300 -409.72081 -409.72081 -1.1688287e-07 -2.4943492e-07 3.9779583e-08 -1.4099327e-07 -409.72081 0 363400 -409.72081 -409.72081 2.2101956e-09 -1.6683861e-09 4.0768419e-09 4.2221309e-09 -409.72081 0 363500 -409.72081 -409.72081 1.9473128e-09 8.6169859e-10 4.121393e-09 8.5884671e-10 -409.72081 0 363565 -409.72081 -409.72081 -4.7202725e-09 -1.0669023e-08 -9.0150571e-09 5.5232623e-09 -409.72081 0 Loop time of 49.6198 on 1 procs for 1060 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 = -409.719944073 -409.720813195 -409.720813195 Force two-norm initial, final = 0.624931 1.28718e-11 Force max component initial, final = 0.42964 9.06711e-12 Final line search alpha, max atom move = 1 9.06711e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.148 | 46.148 | 46.148 | 0.0 | 93.00 Neigh | 0.78988 | 0.78988 | 0.78988 | 0.0 | 1.59 Comm | 0.72733 | 0.72733 | 0.72733 | 0.0 | 1.47 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.043686 | 0.043686 | 0.043686 | 0.0 | 0.09 Other | | 1.91 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 363565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363565 -409.74322 -409.74322 -40.249477 302.49708 -218.02817 -205.21734 -409.74322 0 363600 -409.7434 -409.7434 -2.8125893 -25.555106 -7.5825653 24.699904 -409.7434 0 363700 -409.74341 -409.74341 1.9520281 2.2850026 1.4381623 2.1329195 -409.74341 0 363800 -409.74341 -409.74341 -0.014961527 -0.12953439 -0.010214838 0.094864645 -409.74341 0 363900 -409.74341 -409.74341 0.0015526884 0.0097507799 0.0065700144 -0.011662729 -409.74341 0 364000 -409.74341 -409.74341 -1.2556142e-06 -1.2161512e-06 -1.6957339e-06 -8.549577e-07 -409.74341 0 364009 -409.74341 -409.74341 9.7583279e-07 -7.4526035e-09 2.4869931e-06 4.4795783e-07 -409.74341 0 Loop time of 20.6444 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743219805 -409.74341383 -409.74341383 Force two-norm initial, final = 0.367378 2.17364e-09 Force max component initial, final = 0.257144 2.11434e-09 Final line search alpha, max atom move = 1 2.11434e-09 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 93.19 Neigh | 0.47384 | 0.47384 | 0.47384 | 0.0 | 2.30 Comm | 0.21064 | 0.21064 | 0.21064 | 0.0 | 1.02 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.7188 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 364009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364009 -409.72815 -409.72815 28.145019 129.45054 -176.9929 131.97742 -409.72815 0 364100 -409.72824 -409.72824 0.83524728 4.7804012 -1.9083461 -0.36631328 -409.72824 0 364200 -409.72824 -409.72824 0.026068458 -0.062845101 0.25199121 -0.11094074 -409.72824 0 364300 -409.72824 -409.72824 -0.014377931 -0.034228656 0.035795401 -0.044700538 -409.72824 0 364400 -409.72824 -409.72824 -0.035298806 -0.017210572 -0.041529603 -0.047156242 -409.72824 0 364500 -409.72824 -409.72824 -5.0643158e-07 2.1763775e-06 4.2809735e-06 -7.9766457e-06 -409.72824 0 364565 -409.72824 -409.72824 2.8795968e-08 -2.7495191e-07 1.6830769e-07 1.9303212e-07 -409.72824 0 Loop time of 25.417 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728147431 -409.728243618 -409.728243618 Force two-norm initial, final = 0.222743 8.13367e-10 Force max component initial, final = 0.150452 2.33711e-10 Final line search alpha, max atom move = 1 2.33711e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.936 | 23.936 | 23.936 | 0.0 | 94.17 Neigh | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.74 Comm | 0.38616 | 0.38616 | 0.38616 | 0.0 | 1.52 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.09 Other | | 0.8852 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364565 -409.67416 -409.67416 102.26282 -56.743046 -127.72301 491.25452 -409.67416 0 364600 -409.67486 -409.67486 9.2296284 23.418837 3.712771 0.55727675 -409.67486 0 364700 -409.67491 -409.67491 -0.074977279 -0.48956691 -0.33607747 0.60071254 -409.67491 0 364800 -409.67491 -409.67491 0.14632532 0.14997702 0.14830929 0.14068966 -409.67491 0 364900 -409.67491 -409.67491 0.0068399824 0.0060502365 0.0046565729 0.0098131377 -409.67491 0 365000 -409.67491 -409.67491 -4.9774779e-08 -1.6380305e-07 -6.892152e-07 7.0369391e-07 -409.67491 0 365100 -409.67491 -409.67491 1.4470297e-08 6.6358174e-10 1.4724431e-08 2.8022878e-08 -409.67491 0 365200 -409.67491 -409.67491 3.2267251e-09 2.1092919e-09 7.6418325e-09 -7.0949034e-11 -409.67491 0 365217 -409.67491 -409.67491 3.0609049e-09 8.4417003e-09 -1.6381764e-09 2.3791908e-09 -409.67491 0 Loop time of 30.1894 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 = -409.674155797 -409.674909855 -409.674909855 Force two-norm initial, final = 0.456503 7.83737e-12 Force max component initial, final = 0.417598 7.17691e-12 Final line search alpha, max atom move = 1 7.17691e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.05 | 28.05 | 28.05 | 0.0 | 92.91 Neigh | 0.52957 | 0.52957 | 0.52957 | 0.0 | 1.75 Comm | 0.44446 | 0.44446 | 0.44446 | 0.0 | 1.47 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.01 Other | | 1.163 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 365217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365217 -409.58555 -409.58555 164.57938 -235.9308 -79.030253 808.69921 -409.58555 0 365300 -409.58751 -409.58751 -15.404912 -35.191558 -23.197417 12.174239 -409.58751 0 365400 -409.58754 -409.58754 0.28649781 0.043255809 -0.46963021 1.2858678 -409.58754 0 365500 -409.58754 -409.58754 0.5095997 0.56432201 0.76044674 0.20403035 -409.58754 0 365600 -409.58754 -409.58754 8.1186652e-05 -0.49243227 -0.0081952232 0.50087105 -409.58754 0 365700 -409.58754 -409.58754 -0.011259397 -0.010253122 0.063797643 -0.087322713 -409.58754 0 365800 -409.58754 -409.58754 -0.0065071213 0.0051133977 -0.039380112 0.01474535 -409.58754 0 365900 -409.58754 -409.58754 -0.0084342614 -0.0071729478 -0.014108605 -0.0040212314 -409.58754 0 366000 -409.58754 -409.58754 -1.0952252e-07 5.3632883e-08 -9.1350045e-08 -2.9085038e-07 -409.58754 0 366100 -409.58754 -409.58754 -7.2272762e-09 -1.2081433e-08 -1.1426949e-08 1.8265533e-09 -409.58754 0 366112 -409.58754 -409.58754 -1.9359609e-08 2.2066209e-08 2.0244433e-09 -8.2169479e-08 -409.58754 0 Loop time of 41.2279 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 = -409.585551614 -409.587535499 -409.587535499 Force two-norm initial, final = 0.755416 7.33692e-11 Force max component initial, final = 0.687501 6.9845e-11 Final line search alpha, max atom move = 1 6.9845e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.593 | 38.593 | 38.593 | 0.0 | 93.61 Neigh | 0.54197 | 0.54197 | 0.54197 | 0.0 | 1.31 Comm | 0.59269 | 0.59269 | 0.59269 | 0.0 | 1.44 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.06 Other | | 1.477 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 366112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366112 -409.4703 -409.4703 220.39079 -385.48474 -33.486306 1080.1434 -409.4703 0 366200 -409.47366 -409.47366 46.091926 85.001409 14.052354 39.222013 -409.47366 0 366300 -409.47368 -409.47368 -1.0849538 -1.7377761 1.1890173 -2.7061025 -409.47368 0 366400 -409.47368 -409.47368 0.31177124 -0.52588139 0.60694758 0.85424753 -409.47368 0 366500 -409.47368 -409.47368 -0.24199685 -0.4554887 0.0089089758 -0.27941084 -409.47368 0 366600 -409.47368 -409.47368 -0.0067448766 -0.012848781 -0.0097630754 0.0023772267 -409.47368 0 366651 -409.47368 -409.47368 0.00038277708 0.001808303 0.00051112429 -0.001171096 -409.47368 0 Loop time of 25.2134 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 = -409.470295924 -409.473684659 -409.473684659 Force two-norm initial, final = 1.02149 1.89244e-06 Force max component initial, final = 0.918385 1.53812e-06 Final line search alpha, max atom move = 1 1.53812e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.371 | 23.371 | 23.371 | 0.0 | 92.69 Neigh | 0.67927 | 0.67927 | 0.67927 | 0.0 | 2.69 Comm | 0.30447 | 0.30447 | 0.30447 | 0.0 | 1.21 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 0.8567 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366651 -409.33831 -409.33831 251.8294 -499.11627 3.0885474 1251.5159 -409.33831 0 366700 -409.34265 -409.34265 1.75632 14.193009 -37.72895 28.804902 -409.34265 0 366800 -409.34278 -409.34278 -11.172204 -32.216682 -5.5002937 4.2003627 -409.34278 0 366900 -409.34278 -409.34278 -0.041657959 -0.1659022 0.22532478 -0.18439645 -409.34278 0 367000 -409.34278 -409.34278 0.04388267 0.12188721 -0.020830319 0.030591117 -409.34278 0 367100 -409.34278 -409.34278 6.3339064e-05 -0.00020999763 -0.00027068525 0.00067070007 -409.34278 0 367200 -409.34278 -409.34278 -2.1600347e-05 -2.3700472e-05 -3.2685821e-05 -8.4147472e-06 -409.34278 0 367289 -409.34278 -409.34278 -8.5250634e-08 -5.0966077e-07 -5.1120466e-08 3.0502933e-07 -409.34278 0 Loop time of 29.904 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 = -409.338312228 -409.342782566 -409.342782566 Force two-norm initial, final = 1.19825 5.12636e-10 Force max component initial, final = 1.06428 4.3362e-10 Final line search alpha, max atom move = 1 4.3362e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.306 | 27.306 | 27.306 | 0.0 | 91.31 Neigh | 0.9746 | 0.9746 | 0.9746 | 0.0 | 3.26 Comm | 0.42283 | 0.42283 | 0.42283 | 0.0 | 1.41 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.07 Other | | 1.178 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 367289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367289 -409.19949 -409.19949 270.37714 -565.63388 32.040396 1344.7249 -409.19949 0 367300 -409.20337 -409.20337 -56.5112 -99.823683 -34.974487 -34.735429 -409.20337 0 367400 -409.20444 -409.20444 -20.645469 -11.529661 -14.085271 -36.321475 -409.20444 0 367500 -409.20448 -409.20448 -1.2840213 -1.8172301 -1.8917185 -0.14311547 -409.20448 0 367600 -409.20448 -409.20448 0.23738141 -0.024373397 0.29512113 0.44139648 -409.20448 0 367700 -409.20448 -409.20448 -0.0013894755 0.037627002 -0.039881445 -0.0019139841 -409.20448 0 367800 -409.20448 -409.20448 -0.00030515298 -0.00033027018 -0.00026443862 -0.00032075015 -409.20448 0 367839 -409.20448 -409.20448 6.182374e-05 3.1091201e-05 0.0001059643 4.8415716e-05 -409.20448 0 Loop time of 25.9061 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 = -409.19948642 -409.204475759 -409.204475759 Force two-norm initial, final = 1.29588 2.33062e-07 Force max component initial, final = 1.14379 9.01422e-08 Final line search alpha, max atom move = 1 9.01422e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.486 | 23.486 | 23.486 | 0.0 | 90.66 Neigh | 1.0234 | 1.0234 | 1.0234 | 0.0 | 3.95 Comm | 0.4871 | 0.4871 | 0.4871 | 0.0 | 1.88 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.01 Other | | 0.9078 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367839 -409.06268 -409.06268 269.81066 -587.59067 48.711255 1348.3114 -409.06268 0 367900 -409.06742 -409.06742 9.4197189 18.692051 4.2556877 5.3114184 -409.06742 0 368000 -409.06756 -409.06756 -1.8981196 -6.390529 -4.8071321 5.5033025 -409.06756 0 368100 -409.06756 -409.06756 -1.7478473 -1.8807137 0.025487703 -3.3883158 -409.06756 0 368200 -409.06756 -409.06756 1.4827935 1.616105 2.4823667 0.34990875 -409.06756 0 368300 -409.06756 -409.06756 0.21937244 0.24646722 -0.013884536 0.42553464 -409.06756 0 368400 -409.06756 -409.06756 -0.10796204 -0.086078391 -0.1142064 -0.12360131 -409.06756 0 368500 -409.06756 -409.06756 0.045122502 0.058190697 0.028318479 0.048858331 -409.06756 0 368600 -409.06756 -409.06756 5.9823422e-05 -0.00076975474 0.00089827273 5.0952273e-05 -409.06756 0 368700 -409.06756 -409.06756 -3.9728449e-08 -1.2003378e-07 2.9363497e-08 -2.8515068e-08 -409.06756 0 368733 -409.06756 -409.06756 1.3119284e-08 4.8094183e-08 -1.2525578e-08 3.7892471e-09 -409.06756 0 Loop time of 41.9767 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 = -409.062676578 -409.067563258 -409.067563258 Force two-norm initial, final = 1.30558 4.58452e-11 Force max component initial, final = 1.1471 4.09377e-11 Final line search alpha, max atom move = 1 4.09377e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.517 | 38.517 | 38.517 | 0.0 | 91.76 Neigh | 1.275 | 1.275 | 1.275 | 0.0 | 3.04 Comm | 0.65083 | 0.65083 | 0.65083 | 0.0 | 1.55 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0029068 | 0.0029068 | 0.0029068 | 0.0 | 0.01 Other | | 1.531 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 108 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 : 368733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368733 -408.93511 -408.93511 253.70917 -570.3831 55.781367 1275.7293 -408.93511 0 368800 -408.93932 -408.93932 3.9254864 8.8512047 -3.5123755 6.43763 -408.93932 0 368900 -408.93939 -408.93939 -1.3025912 -5.6975077 -2.2419863 4.0317204 -408.93939 0 369000 -408.93939 -408.93939 -0.8190238 -0.37291521 -3.6053287 1.5211725 -408.93939 0 369100 -408.93939 -408.93939 -0.014357596 -0.0073651592 -0.099732212 0.064024584 -408.93939 0 369200 -408.93939 -408.93939 0.011172036 -0.015262666 0.073039696 -0.024260923 -408.93939 0 369300 -408.93939 -408.93939 0.00025654434 -0.00069865447 0.00018070534 0.0012875821 -408.93939 0 369400 -408.93939 -408.93939 3.7612871e-05 -0.00012991864 0.00027026196 -2.7504709e-05 -408.93939 0 369405 -408.93939 -408.93939 -4.2217888e-05 4.7219662e-05 1.5004806e-06 -0.00017537381 -408.93939 0 Loop time of 31.3926 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 = -408.935112603 -408.939391753 -408.939391753 Force two-norm initial, final = 1.23975 2.37985e-07 Force max component initial, final = 1.0856 1.49215e-07 Final line search alpha, max atom move = 1 1.49215e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.088 | 29.088 | 29.088 | 0.0 | 92.66 Neigh | 0.82497 | 0.82497 | 0.82497 | 0.0 | 2.63 Comm | 0.33638 | 0.33638 | 0.33638 | 0.0 | 1.07 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0021582 | 0.0021582 | 0.0021582 | 0.0 | 0.01 Other | | 1.141 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 369405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369405 -408.82234 -408.82234 225.87659 -517.23399 55.770945 1139.0928 -408.82234 0 369500 -408.82568 -408.82568 -8.6369635 -9.7182215 -8.9947785 -7.1978904 -408.82568 0 369600 -408.8257 -408.8257 0.28508378 -0.0041935069 0.56564397 0.29380089 -408.8257 0 369700 -408.8257 -408.8257 1.090422 1.3191477 1.6021612 0.34995699 -408.8257 0 369800 -408.8257 -408.8257 0.026095844 -0.19466841 0.099384954 0.17357099 -408.8257 0 369900 -408.8257 -408.8257 0.0021649041 0.0026613502 0.0061959297 -0.0023625676 -408.8257 0 370000 -408.8257 -408.8257 6.028512e-05 2.9501382e-05 0.00019210257 -4.0748593e-05 -408.8257 0 370100 -408.8257 -408.8257 2.2895252e-07 1.7907366e-07 -8.6512521e-07 1.3729091e-06 -408.8257 0 370200 -408.8257 -408.8257 -1.244417e-08 -1.6050961e-08 -1.2287953e-08 -8.9935965e-09 -408.8257 0 370263 -408.8257 -408.8257 9.8326816e-09 1.9074183e-08 2.345131e-08 -1.3027448e-08 -408.8257 0 Loop time of 41.5598 on 1 procs for 858 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 = -408.822344676 -408.825704884 -408.825704884 Force two-norm initial, final = 1.10951 2.9453e-11 Force max component initial, final = 0.969547 1.99631e-11 Final line search alpha, max atom move = 1 1.99631e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.848 | 38.848 | 38.848 | 0.0 | 93.48 Neigh | 0.56892 | 0.56892 | 0.56892 | 0.0 | 1.37 Comm | 0.60573 | 0.60573 | 0.60573 | 0.0 | 1.46 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0027518 | 0.0027518 | 0.0027518 | 0.0 | 0.01 Other | | 1.534 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 370263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370263 -408.72845 -408.72845 190.35024 -437.00452 51.288436 956.7668 -408.72845 0 370300 -408.73067 -408.73067 7.7277238 -6.0339817 15.62019 13.596963 -408.73067 0 370400 -408.73079 -408.73079 0.5576965 -2.0920708 -0.40843045 4.1735908 -408.73079 0 370500 -408.73079 -408.73079 0.36875153 -0.16742103 -0.58289457 1.8565702 -408.73079 0 370600 -408.73079 -408.73079 0.4128467 0.0085943649 0.2920517 0.93789403 -408.73079 0 370700 -408.73079 -408.73079 0.0085117993 -0.0049287097 -0.024111536 0.054575644 -408.73079 0 370800 -408.73079 -408.73079 0.0033095678 0.013722741 0.0010938697 -0.0048879073 -408.73079 0 370900 -408.73079 -408.73079 -0.002090331 -0.0045290169 -0.0013631942 -0.00037878197 -408.73079 0 371000 -408.73079 -408.73079 -5.8477929e-07 -2.2137025e-05 2.1725821e-05 -1.3431335e-06 -408.73079 0 371100 -408.73079 -408.73079 8.2921809e-09 9.5147674e-09 7.7246136e-09 7.6371617e-09 -408.73079 0 371200 -408.73079 -408.73079 3.6446008e-09 3.5257273e-09 6.3275651e-09 1.08051e-09 -408.73079 0 371234 -408.73079 -408.73079 3.1025725e-10 -2.9340716e-09 1.661846e-09 2.2029974e-09 -408.73079 0 Loop time of 47.4072 on 1 procs for 971 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 = -408.728452996 -408.730794901 -408.730794901 Force two-norm initial, final = 0.932642 4.29878e-12 Force max component initial, final = 0.814527 2.49874e-12 Final line search alpha, max atom move = 1 2.49874e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 93.46 Neigh | 0.62843 | 0.62843 | 0.62843 | 0.0 | 1.33 Comm | 0.69231 | 0.69231 | 0.69231 | 0.0 | 1.46 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0029774 | 0.0029774 | 0.0029774 | 0.0 | 0.01 Other | | 1.774 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 371234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371234 -408.65633 -408.65633 145.66352 -339.76522 41.106079 735.64971 -408.65633 0 371300 -408.65769 -408.65769 -0.75980081 6.4238377 -5.6913435 -3.0118966 -408.65769 0 371400 -408.65772 -408.65772 -0.10411609 -0.44946679 -1.0091501 1.1462686 -408.65772 0 371500 -408.65772 -408.65772 -0.043647584 0.10523542 -0.035764342 -0.20041383 -408.65772 0 371600 -408.65772 -408.65772 -0.0032816153 -0.0098027993 0.0034071537 -0.0034492004 -408.65772 0 371700 -408.65772 -408.65772 -2.2639996e-06 -1.4154661e-06 -3.149351e-06 -2.2271818e-06 -408.65772 0 371800 -408.65772 -408.65772 1.0818082e-07 8.5464088e-08 1.2788361e-07 1.1119475e-07 -408.65772 0 371875 -408.65772 -408.65772 -1.7924707e-08 3.457914e-08 -2.5953745e-08 -6.2399517e-08 -408.65772 0 Loop time of 31.4238 on 1 procs for 641 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 = -408.656327994 -408.657715598 -408.657715598 Force two-norm initial, final = 0.71855 6.50479e-11 Force max component initial, final = 0.626393 5.31284e-11 Final line search alpha, max atom move = 1 5.31284e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.83 | 28.83 | 28.83 | 0.0 | 91.74 Neigh | 0.65114 | 0.65114 | 0.65114 | 0.0 | 2.07 Comm | 0.59408 | 0.59408 | 0.59408 | 0.0 | 1.89 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 1.347 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371875 -408.60792 -408.60792 98.737685 -228.78204 29.514641 495.48045 -408.60792 0 371900 -408.6085 -408.6085 16.968342 6.806019 11.847744 32.251262 -408.6085 0 372000 -408.60855 -408.60855 0.50846178 0.32339888 0.75622105 0.44576541 -408.60855 0 372100 -408.60855 -408.60855 0.29009565 0.4087375 0.56501241 -0.10346295 -408.60855 0 372200 -408.60855 -408.60855 1.0086554 -0.19290226 1.4359799 1.7828884 -408.60855 0 372274 -408.60855 -408.60855 -0.012261147 0.10800383 0.041368939 -0.18615622 -408.60855 0 Loop time of 19.4517 on 1 procs for 399 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 = -408.607917497 -408.608550669 -408.608550669 Force two-norm initial, final = 0.484109 0.000217023 Force max component initial, final = 0.421952 0.000158524 Final line search alpha, max atom move = 1 0.000158524 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.126 | 18.126 | 18.126 | 0.0 | 93.19 Neigh | 0.32086 | 0.32086 | 0.32086 | 0.0 | 1.65 Comm | 0.22192 | 0.22192 | 0.22192 | 0.0 | 1.14 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.11 Other | | 0.7608 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 372274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372274 -408.58438 -408.58438 50.846202 -106.65631 16.132453 243.06246 -408.58438 0 372300 -408.58453 -408.58453 9.1748241 12.858084 26.216958 -11.55057 -408.58453 0 372400 -408.58455 -408.58455 0.064016038 -0.079166197 0.088306658 0.18290765 -408.58455 0 372500 -408.58455 -408.58455 0.091743443 -0.35331476 0.48542914 0.14311595 -408.58455 0 372600 -408.58455 -408.58455 0.062077789 0.054653107 0.083157764 0.048422497 -408.58455 0 372700 -408.58455 -408.58455 1.3914303e-05 0.00010524547 -6.8350499e-05 4.847935e-06 -408.58455 0 372800 -408.58455 -408.58455 -6.7579e-08 -9.4220992e-08 -2.6523562e-08 -8.1992446e-08 -408.58455 0 372815 -408.58455 -408.58455 -3.3138294e-08 -2.3296857e-08 6.476248e-08 -1.408805e-07 -408.58455 0 Loop time of 26.0028 on 1 procs for 541 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 = -408.584384571 -408.584546031 -408.584546031 Force two-norm initial, final = 0.236154 2.4158e-10 Force max component initial, final = 0.207012 1.19983e-10 Final line search alpha, max atom move = 1 1.19983e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.569 | 24.569 | 24.569 | 0.0 | 94.49 Neigh | 0.18741 | 0.18741 | 0.18741 | 0.0 | 0.72 Comm | 0.29678 | 0.29678 | 0.29678 | 0.0 | 1.14 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.00 Other | | 0.9482 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 372815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372815 -408.58629 -408.58629 -1.7331345 11.023086 0.40922866 -16.631718 -408.58629 0 372900 -408.58631 -408.58631 -0.85953447 -0.51150074 -1.1770651 -0.89003752 -408.58631 0 373000 -408.58631 -408.58631 -0.35320037 0.15909652 -0.70177565 -0.51692199 -408.58631 0 373100 -408.58631 -408.58631 -0.12831131 -0.25860259 -0.57170447 0.44537311 -408.58631 0 373200 -408.58631 -408.58631 0.10732913 0.12998991 0.12094715 0.071050322 -408.58631 0 373300 -408.58631 -408.58631 0.0031091868 0.0010841349 -0.019490436 0.027733862 -408.58631 0 373400 -408.58631 -408.58631 0.00026423642 0.00015264389 -8.3903737e-05 0.00072396911 -408.58631 0 373500 -408.58631 -408.58631 1.0224435e-05 1.9004826e-05 3.205008e-05 -2.0381603e-05 -408.58631 0 373600 -408.58631 -408.58631 5.1917046e-08 4.4479292e-07 -6.5141365e-08 -2.2390042e-07 -408.58631 0 373697 -408.58631 -408.58631 -5.7762238e-09 -1.4708555e-08 6.7032482e-09 -9.3233644e-09 -408.58631 0 Loop time of 42.0763 on 1 procs for 882 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 = -408.5862944 -408.586307801 -408.586307801 Force two-norm initial, final = 0.0260387 1.95717e-11 Force max component initial, final = 0.0141656 1.25275e-11 Final line search alpha, max atom move = 1 1.25275e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.021 | 40.021 | 40.021 | 0.0 | 95.11 Neigh | 0.045344 | 0.045344 | 0.045344 | 0.0 | 0.11 Comm | 0.589 | 0.589 | 0.589 | 0.0 | 1.40 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.01 Other | | 1.418 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 373697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373697 -408.61357 -408.61357 -53.210149 128.24512 -16.385587 -271.48998 -408.61357 0 373700 -408.61363 -408.61363 -2.4748918 -203.85757 239.14958 -42.716686 -408.61363 0 373800 -408.61377 -408.61377 -4.8311132 -9.0506609 -2.5944593 -2.8482194 -408.61377 0 373900 -408.61378 -408.61378 0.90025168 1.0589085 1.4140729 0.22777365 -408.61378 0 374000 -408.61378 -408.61378 0.016310782 -0.011469993 0.068850359 -0.0084480213 -408.61378 0 374100 -408.61378 -408.61378 0.0028950113 0.021779024 -0.0022717091 -0.010822282 -408.61378 0 374200 -408.61378 -408.61378 1.7622645e-05 9.9357065e-06 1.5393992e-05 2.7538236e-05 -408.61378 0 374300 -408.61378 -408.61378 8.7181513e-09 9.721562e-09 8.0665966e-09 8.3662953e-09 -408.61378 0 374327 -408.61378 -408.61378 6.9126059e-09 8.4256683e-08 -3.6323293e-09 -5.9886536e-08 -408.61378 0 Loop time of 30.73 on 1 procs for 630 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 = -408.613573408 -408.613777238 -408.613777238 Force two-norm initial, final = 0.26679 8.8794e-11 Force max component initial, final = 0.231234 7.17561e-11 Final line search alpha, max atom move = 1 7.17561e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.543 | 28.543 | 28.543 | 0.0 | 92.88 Neigh | 0.54148 | 0.54148 | 0.54148 | 0.0 | 1.76 Comm | 0.40795 | 0.40795 | 0.40795 | 0.0 | 1.33 Output | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.07 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.01 Other | | 1.215 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 46 Dangerous builds = 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 : 374327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374327 -408.66557 -408.66557 -102.53295 238.20247 -29.625497 -516.17582 -408.66557 0 374400 -408.66626 -408.66626 10.402093 10.964739 1.394855 18.846686 -408.66626 0 374500 -408.66628 -408.66628 -1.6690515 -3.2834268 -1.4552795 -0.26844829 -408.66628 0 374600 -408.66628 -408.66628 0.4435013 0.23214153 0.73764873 0.36071363 -408.66628 0 374700 -408.66628 -408.66628 0.0024868017 0.00054816554 0.0055513566 0.0013608829 -408.66628 0 374753 -408.66628 -408.66628 -0.00018193905 0.0032841125 0.0021692993 -0.005999229 -408.66628 0 Loop time of 21.4709 on 1 procs for 426 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 = -408.66557164 -408.666280626 -408.666280626 Force two-norm initial, final = 0.50421 1.40284e-05 Force max component initial, final = 0.439615 5.10965e-06 Final line search alpha, max atom move = 1 5.10965e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 89.71 Neigh | 0.92434 | 0.92434 | 0.92434 | 0.0 | 4.31 Comm | 0.35105 | 0.35105 | 0.35105 | 0.0 | 1.63 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.01 Other | | 0.9317 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374753 -408.741 -408.741 -144.99068 345.25711 -39.970982 -740.25817 -408.741 0 374800 -408.74237 -408.74237 -14.872789 22.089032 -5.8166482 -60.89075 -408.74237 0 374900 -408.74246 -408.74246 -12.609633 -22.484486 -15.901804 0.55739014 -408.74246 0 375000 -408.74247 -408.74247 -1.7359607 -3.6553596 -1.9404989 0.38797625 -408.74247 0 375100 -408.74247 -408.74247 1.8643497 3.5640421 2.7277906 -0.6987835 -408.74247 0 375200 -408.74247 -408.74247 -0.00052730613 0.011695341 -0.17568203 0.16240477 -408.74247 0 375300 -408.74247 -408.74247 -0.18116321 -0.487193 -0.073148059 0.016851417 -408.74247 0 375400 -408.74247 -408.74247 0.0019121404 0.0032645607 -0.032676334 0.035148194 -408.74247 0 375500 -408.74247 -408.74247 -5.1730591e-05 -1.4273535e-05 -9.1081324e-05 -4.9836916e-05 -408.74247 0 375583 -408.74247 -408.74247 2.450636e-06 2.314505e-06 8.9532393e-07 4.1420789e-06 -408.74247 0 Loop time of 42.0209 on 1 procs for 830 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 = -408.740999747 -408.742466137 -408.742466137 Force two-norm initial, final = 0.7241 4.12266e-09 Force max component initial, final = 0.630397 3.52762e-09 Final line search alpha, max atom move = 1 3.52762e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.679 | 37.679 | 37.679 | 0.0 | 89.67 Neigh | 2.1112 | 2.1112 | 2.1112 | 0.0 | 5.02 Comm | 0.8754 | 0.8754 | 0.8754 | 0.0 | 2.08 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.01 Other | | 1.353 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 615.914 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375583 -408.83777 -408.83777 -190.12389 425.52971 -50.396856 -945.50452 -408.83777 0 375600 -408.83975 -408.83975 11.579183 112.74893 -195.66097 117.64959 -408.83975 0 375700 -408.84016 -408.84016 -31.748644 -36.978991 -16.519612 -41.747329 -408.84016 0 375800 -408.84017 -408.84017 -0.97314704 -2.5348929 -5.9676516 5.5831034 -408.84017 0 375900 -408.84017 -408.84017 -0.27243475 -0.79062156 -3.7144129 3.6877302 -408.84017 0 376000 -408.84017 -408.84017 -0.49894757 -0.89557777 -0.23063775 -0.37062719 -408.84017 0 376100 -408.84017 -408.84017 -0.093141656 -0.093868009 -0.056262441 -0.12929452 -408.84017 0 376200 -408.84017 -408.84017 0.0014908782 0.0074394305 0.0031020652 -0.006068861 -408.84017 0 376300 -408.84017 -408.84017 -3.3137214e-05 -3.4208104e-05 -3.2378445e-05 -3.2825094e-05 -408.84017 0 376400 -408.84017 -408.84017 3.0279386e-08 2.6877824e-08 1.1612619e-09 6.2799072e-08 -408.84017 0 376498 -408.84017 -408.84017 2.4843544e-08 4.6541666e-09 5.3091403e-08 1.6785064e-08 -408.84017 0 Loop time of 45.7453 on 1 procs for 915 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 = -408.837768563 -408.840173247 -408.840173247 Force two-norm initial, final = 0.919149 4.93172e-11 Force max component initial, final = 0.805069 4.52009e-11 Final line search alpha, max atom move = 1 4.52009e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.363 | 41.363 | 41.363 | 0.0 | 90.42 Neigh | 1.6416 | 1.6416 | 1.6416 | 0.0 | 3.59 Comm | 0.8971 | 0.8971 | 0.8971 | 0.0 | 1.96 Output | 0.016771 | 0.016771 | 0.016771 | 0.0 | 0.04 Modify | 0.035527 | 0.035527 | 0.035527 | 0.0 | 0.08 Other | | 1.791 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 135 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 : 376498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376498 -408.95284 -408.95284 -219.49927 498.28362 -52.547348 -1104.2341 -408.95284 0 376500 -408.95319 -408.95319 -259.30132 -415.09141 -273.11851 -89.694038 -408.95319 0 376600 -408.95613 -408.95613 -19.128092 -7.596889 -8.8538699 -40.933517 -408.95613 0 376700 -408.9562 -408.9562 -5.1304937 -6.5430608 -3.9233939 -4.9250264 -408.9562 0 376800 -408.9562 -408.9562 0.39551739 0.38013504 -1.6772275 2.4836446 -408.9562 0 376900 -408.9562 -408.9562 0.045179925 -0.5389486 -0.051932583 0.72642096 -408.9562 0 377000 -408.9562 -408.9562 0.013396878 0.032177206 -0.11735009 0.12536352 -408.9562 0 377095 -408.9562 -408.9562 -0.0014126963 -0.0021832268 0.00042690762 -0.0024817696 -408.9562 0 Loop time of 31.1281 on 1 procs for 597 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 = -408.952843037 -408.956204118 -408.956204118 Force two-norm initial, final = 1.0741 3.0692e-06 Force max component initial, final = 0.940049 2.11303e-06 Final line search alpha, max atom move = 1 2.11303e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.245 | 27.245 | 27.245 | 0.0 | 87.53 Neigh | 2.4984 | 2.4984 | 2.4984 | 0.0 | 8.03 Comm | 0.45847 | 0.45847 | 0.45847 | 0.0 | 1.47 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.038096 | 0.038096 | 0.038096 | 0.0 | 0.12 Other | | 0.8876 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377095 -409.08188 -409.08188 -243.85972 540.22077 -51.717969 -1220.082 -409.08188 0 377100 -409.08461 -409.08461 -96.492792 121.72647 -276.73129 -134.47356 -409.08461 0 377200 -409.08601 -409.08601 -29.573706 -2.4722578 -15.84835 -70.400509 -409.08601 0 377300 -409.08608 -409.08608 -5.9721171 -9.21033 -2.5018244 -6.2041969 -409.08608 0 377400 -409.08608 -409.08608 3.023698 5.7954609 5.8140382 -2.5384051 -409.08608 0 377500 -409.08608 -409.08608 -0.23546567 -0.2083665 -0.24310247 -0.25492804 -409.08608 0 377600 -409.08608 -409.08608 -0.0043412989 -0.0016337489 -0.0072136847 -0.0041764631 -409.08608 0 377700 -409.08608 -409.08608 8.1095086e-06 8.3794189e-05 -9.253501e-05 3.3069347e-05 -409.08608 0 377800 -409.08608 -409.08608 -1.3232624e-08 -4.1031085e-08 3.815491e-09 -2.4822779e-09 -409.08608 0 377896 -409.08608 -409.08608 -4.4847723e-08 -3.5278878e-08 -8.5597784e-08 -1.3666506e-08 -409.08608 0 Loop time of 40.4707 on 1 procs for 801 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 = -409.081882431 -409.08607827 -409.08607827 Force two-norm initial, final = 1.18341 8.13131e-11 Force max component initial, final = 1.03845 7.28459e-11 Final line search alpha, max atom move = 1 7.28459e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.291 | 36.291 | 36.291 | 0.0 | 89.67 Neigh | 2.0269 | 2.0269 | 2.0269 | 0.0 | 5.01 Comm | 0.62366 | 0.62366 | 0.62366 | 0.0 | 1.54 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0021875 | 0.0021875 | 0.0021875 | 0.0 | 0.01 Other | | 1.526 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 169 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 : 377896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377896 -409.21908 -409.21908 -257.71034 547.74816 -43.955178 -1276.924 -409.21908 0 377900 -409.22198 -409.22198 586.86331 789.00961 568.10514 403.47519 -409.22198 0 378000 -409.22378 -409.22378 -1.2022587 -0.30485862 0.86611461 -4.1680321 -409.22378 0 378100 -409.22379 -409.22379 -3.8525418 -4.4641165 -4.8557087 -2.2378002 -409.22379 0 378200 -409.22379 -409.22379 -0.28880141 -0.073128422 -0.21485319 -0.5784226 -409.22379 0 378300 -409.22379 -409.22379 -0.04933754 -0.027575868 -0.097470914 -0.022965839 -409.22379 0 378308 -409.22379 -409.22379 0.02733283 0.023804575 0.033814513 0.024379402 -409.22379 0 Loop time of 20.5409 on 1 procs for 412 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 = -409.219076213 -409.223786351 -409.223786351 Force two-norm initial, final = 1.23293 4.48186e-05 Force max component initial, final = 1.08659 2.87703e-05 Final line search alpha, max atom move = 1 2.87703e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.629 | 18.629 | 18.629 | 0.0 | 90.69 Neigh | 0.68848 | 0.68848 | 0.68848 | 0.0 | 3.35 Comm | 0.36807 | 0.36807 | 0.36807 | 0.0 | 1.79 Output | 0.040956 | 0.040956 | 0.040956 | 0.0 | 0.20 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.8132 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 378308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378308 -409.35701 -409.35701 -254.22787 523.8968 -26.489543 -1260.0909 -409.35701 0 378400 -409.36163 -409.36163 -24.993175 -55.105157 7.4415016 -27.31587 -409.36163 0 378500 -409.36173 -409.36173 0.27953182 2.6615647 -0.92147305 -0.90149622 -409.36173 0 378600 -409.36173 -409.36173 -0.93921921 -0.57296971 3.6187853 -5.8634732 -409.36173 0 378700 -409.36173 -409.36173 -0.072437265 0.081684004 -0.17081826 -0.12817754 -409.36173 0 378800 -409.36173 -409.36173 0.0012649443 0.0029119791 -0.0066821132 0.007564967 -409.36173 0 378900 -409.36173 -409.36173 -7.5137759e-05 -3.9745936e-05 -0.00017461311 -1.1054232e-05 -409.36173 0 379000 -409.36173 -409.36173 3.6080248e-06 1.0484494e-05 -1.3638381e-06 1.7034183e-06 -409.36173 0 379100 -409.36173 -409.36173 7.1846484e-08 1.0702084e-07 1.4528361e-07 -3.6765002e-08 -409.36173 0 379131 -409.36173 -409.36173 -5.0989468e-08 1.1369951e-07 -2.2451266e-07 -4.2155258e-08 -409.36173 0 Loop time of 40.3998 on 1 procs for 823 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 = -409.357009744 -409.361731539 -409.361731539 Force two-norm initial, final = 1.21185 2.33624e-10 Force max component initial, final = 1.07201 1.90977e-10 Final line search alpha, max atom move = 1 1.90977e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.295 | 37.295 | 37.295 | 0.0 | 92.32 Neigh | 0.9421 | 0.9421 | 0.9421 | 0.0 | 2.33 Comm | 0.61045 | 0.61045 | 0.61045 | 0.0 | 1.51 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0021007 | 0.0021007 | 0.0021007 | 0.0 | 0.01 Other | | 1.549 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 379131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379131 -409.48679 -409.48679 -238.22593 456.36315 1.1726809 -1172.2136 -409.48679 0 379200 -409.49078 -409.49078 -87.687863 -90.646314 -0.88138489 -171.53589 -409.49078 0 379300 -409.49095 -409.49095 -1.6722781 -1.124341 15.991871 -19.884364 -409.49095 0 379400 -409.49095 -409.49095 6.362449 10.798012 4.252036 4.0372993 -409.49095 0 379500 -409.49095 -409.49095 0.021309089 -0.029035726 0.11501643 -0.022053438 -409.49095 0 379600 -409.49095 -409.49095 -0.011924648 -0.030742585 -0.017729584 0.012698224 -409.49095 0 379615 -409.49095 -409.49095 -0.036008677 -0.039970008 -0.020436585 -0.047619439 -409.49095 0 Loop time of 24.5266 on 1 procs for 484 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 = -409.486790344 -409.490954632 -409.490954632 Force two-norm initial, final = 1.11799 5.63933e-05 Force max component initial, final = 0.997023 4.05103e-05 Final line search alpha, max atom move = 1 4.05103e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 88.78 Neigh | 1.1897 | 1.1897 | 1.1897 | 0.0 | 4.85 Comm | 0.50563 | 0.50563 | 0.50563 | 0.0 | 2.06 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 1.056 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 110 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379615 -409.59869 -409.59869 -204.35361 348.03187 38.331377 -999.42408 -409.59869 0 379700 -409.60165 -409.60165 14.349962 57.749056 26.363765 -41.062935 -409.60165 0 379800 -409.60176 -409.60176 -4.0998117 0.13485815 -8.8901518 -3.5441414 -409.60176 0 379900 -409.60177 -409.60177 -0.60687753 -0.97199424 1.0256534 -1.8742918 -409.60177 0 380000 -409.60177 -409.60177 0.041038018 -0.031875342 -0.0068405009 0.1618299 -409.60177 0 380100 -409.60177 -409.60177 0.0057582909 0.00088657417 -0.0045925872 0.020980886 -409.60177 0 380200 -409.60177 -409.60177 0.0026080538 0.015420166 0.001112431 -0.0087084353 -409.60177 0 380300 -409.60177 -409.60177 -0.00011373894 -7.6243832e-05 -0.00013353901 -0.00013143397 -409.60177 0 380400 -409.60177 -409.60177 -8.1915151e-08 -1.1235582e-07 5.7039962e-08 -1.904296e-07 -409.60177 0 380500 -409.60177 -409.60177 -3.303343e-08 -1.4873165e-08 -5.7580296e-08 -2.6646829e-08 -409.60177 0 380600 -409.60177 -409.60177 -4.0030955e-09 -4.2347268e-09 -1.5409171e-09 -6.2336427e-09 -409.60177 0 380636 -409.60177 -409.60177 -2.1560438e-10 -2.1484923e-10 -2.2078896e-09 1.7759257e-09 -409.60177 0 Loop time of 50.2459 on 1 procs for 1021 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 = -409.598685192 -409.601768247 -409.601768247 Force two-norm initial, final = 0.942606 3.61317e-12 Force max component initial, final = 0.849882 1.87728e-12 Final line search alpha, max atom move = 1 1.87728e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.625 | 46.625 | 46.625 | 0.0 | 92.79 Neigh | 1.3753 | 1.3753 | 1.3753 | 0.0 | 2.74 Comm | 0.64195 | 0.64195 | 0.64195 | 0.0 | 1.28 Output | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.04 Modify | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.00 Other | | 1.579 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 380636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380636 -409.68314 -409.68314 -150.91131 204.20191 82.724215 -739.66005 -409.68314 0 380700 -409.68481 -409.68481 23.111644 41.141087 35.554604 -7.3607606 -409.68481 0 380800 -409.68488 -409.68488 0.071749914 -2.7047189 -0.1837065 3.1036752 -409.68488 0 380900 -409.68488 -409.68488 0.47686984 1.9219482 0.33341151 -0.82475014 -409.68488 0 381000 -409.68488 -409.68488 0.017455721 0.14158929 -0.13816873 0.048946608 -409.68488 0 381100 -409.68488 -409.68488 -0.058402536 0.019410608 -0.038758422 -0.15585979 -409.68488 0 381200 -409.68488 -409.68488 0.0016386245 -0.000352371 0.0005216694 0.0047465751 -409.68488 0 381300 -409.68488 -409.68488 0.00023104138 0.00023939487 0.00044362801 1.010125e-05 -409.68488 0 381400 -409.68488 -409.68488 3.0752397e-09 -2.0051656e-05 1.942527e-05 6.3561224e-07 -409.68488 0 381485 -409.68488 -409.68488 1.2794174e-08 2.6055315e-08 1.5205749e-09 1.0806633e-08 -409.68488 0 Loop time of 40.7934 on 1 procs for 849 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 = -409.683141689 -409.684879501 -409.684879501 Force two-norm initial, final = 0.688991 2.68748e-11 Force max component initial, final = 0.628877 2.21471e-11 Final line search alpha, max atom move = 1 2.21471e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.801 | 37.801 | 37.801 | 0.0 | 92.66 Neigh | 0.88275 | 0.88275 | 0.88275 | 0.0 | 2.16 Comm | 0.48403 | 0.48403 | 0.48403 | 0.0 | 1.19 Output | 0.01674 | 0.01674 | 0.01674 | 0.0 | 0.04 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.00 Other | | 1.607 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 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 : 381485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381485 -409.73251 -409.73251 -92.403909 29.365146 131.7167 -438.29357 -409.73251 0 381500 -409.73301 -409.73301 -36.388411 -40.108379 -78.59042 9.5335653 -409.73301 0 381600 -409.73312 -409.73312 3.8058859 1.728532 7.0482029 2.6409228 -409.73312 0 381700 -409.73312 -409.73312 0.17778025 -0.47775117 0.42961334 0.58147858 -409.73312 0 381800 -409.73312 -409.73312 -0.015048322 -0.16992661 0.11811751 0.006664142 -409.73312 0 381883 -409.73312 -409.73312 0.00040440835 -0.018985043 0.038012062 -0.017813794 -409.73312 0 Loop time of 18.4716 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732510146 -409.733122668 -409.733122668 Force two-norm initial, final = 0.409264 3.93829e-05 Force max component initial, final = 0.372602 3.23109e-05 Final line search alpha, max atom move = 1 3.23109e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 92.37 Neigh | 0.5289 | 0.5289 | 0.5289 | 0.0 | 2.86 Comm | 0.18866 | 0.18866 | 0.18866 | 0.0 | 1.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.00 Other | | 0.69 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381883 -409.74289 -409.74289 -17.111294 -151.54262 182.86059 -82.651856 -409.74289 0 381900 -409.74294 -409.74294 5.4243482 6.5421216 7.9009262 1.8299966 -409.74294 0 382000 -409.74295 -409.74295 3.2933808 3.9459302 5.1409304 0.79328188 -409.74295 0 382100 -409.74295 -409.74295 -0.14324381 2.6428875 -0.98674152 -2.0858774 -409.74295 0 382200 -409.74295 -409.74295 0.11768347 -0.016631694 0.39637237 -0.026690268 -409.74295 0 382300 -409.74295 -409.74295 0.11568181 0.12066976 0.027800587 0.19857507 -409.74295 0 382400 -409.74295 -409.74295 -0.048419111 -0.095033788 -0.091633172 0.041409627 -409.74295 0 382500 -409.74295 -409.74295 -0.011000042 -0.057304472 0.0050677294 0.019236616 -409.74295 0 382600 -409.74295 -409.74295 0.00035734857 0.0003896438 0.000334313 0.00034808892 -409.74295 0 382700 -409.74295 -409.74295 -3.2271022e-07 -2.2650301e-06 9.9336395e-07 3.0353552e-07 -409.74295 0 382800 -409.74295 -409.74295 1.2980126e-08 -3.0326839e-08 2.0266817e-08 4.90004e-08 -409.74295 0 382860 -409.74295 -409.74295 1.178933e-09 2.5667943e-09 3.1389459e-09 -2.1689412e-09 -409.74295 0 Loop time of 44.235 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742889279 -409.742954012 -409.742954012 Force two-norm initial, final = 0.216925 6.36395e-12 Force max component initial, final = 0.155442 2.66799e-12 Final line search alpha, max atom move = 1 2.66799e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.619 | 41.619 | 41.619 | 0.0 | 94.09 Neigh | 0.32334 | 0.32334 | 0.32334 | 0.0 | 0.73 Comm | 0.48957 | 0.48957 | 0.48957 | 0.0 | 1.11 Output | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.04 Modify | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.05 Other | | 1.764 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 382860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382860 -409.71516 -409.71516 48.938928 -331.84539 225.32886 253.33332 -409.71516 0 382900 -409.71541 -409.71541 -3.512781 -10.133782 11.619571 -12.024132 -409.71541 0 383000 -409.71542 -409.71542 -2.0088668 -0.56028042 -1.312687 -4.1536331 -409.71542 0 383100 -409.71543 -409.71543 -0.020624344 -0.15630144 0.028896326 0.06553208 -409.71543 0 383200 -409.71543 -409.71543 0.0069064398 0.0099035889 -0.059451037 0.070266767 -409.71543 0 Loop time of 15.6248 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715161589 -409.715425831 -409.715425831 Force two-norm initial, final = 0.410504 7.94987e-05 Force max component initial, final = 0.282084 5.97269e-05 Final line search alpha, max atom move = 1 5.97269e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.635 | 14.635 | 14.635 | 0.0 | 93.66 Neigh | 0.25837 | 0.25837 | 0.25837 | 0.0 | 1.65 Comm | 0.17164 | 0.17164 | 0.17164 | 0.0 | 1.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.00 Other | | 0.5592 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 383200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383200 -409.65488 -409.65488 111.16181 -474.67105 255.35834 552.79813 -409.65488 0 383300 -409.65588 -409.65588 -0.42278514 0.06591626 1.2865542 -2.6208259 -409.65588 0 383400 -409.65588 -409.65588 0.10953801 0.090574508 -0.0042243581 0.24226387 -409.65588 0 383500 -409.65588 -409.65588 0.38524909 0.13910364 1.0791759 -0.062532285 -409.65588 0 383600 -409.65588 -409.65588 0.019092678 0.014278546 0.024693877 0.018305611 -409.65588 0 383700 -409.65588 -409.65588 8.6480159e-05 0.00010425882 0.001538485 -0.0013833034 -409.65588 0 383800 -409.65588 -409.65588 1.8069792e-06 8.9527415e-07 9.6886229e-06 -5.1629594e-06 -409.65588 0 383898 -409.65588 -409.65588 -1.3558946e-07 -1.0443114e-07 7.4074701e-08 -3.7641194e-07 -409.65588 0 Loop time of 31.7783 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 = -409.654875933 -409.655883194 -409.655883194 Force two-norm initial, final = 0.675003 3.42701e-10 Force max component initial, final = 0.469922 3.19947e-10 Final line search alpha, max atom move = 1 3.19947e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.759 | 29.759 | 29.759 | 0.0 | 93.65 Neigh | 0.50089 | 0.50089 | 0.50089 | 0.0 | 1.58 Comm | 0.34875 | 0.34875 | 0.34875 | 0.0 | 1.10 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.00 Other | | 1.168 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 383898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383898 -409.57076 -409.57076 159.41202 -577.31845 275.01328 780.54124 -409.57076 0 383900 -409.571 -409.571 137.00191 249.25672 121.21328 40.535723 -409.571 0 384000 -409.57265 -409.57265 -25.081149 -33.971021 -22.426199 -18.846226 -409.57265 0 384100 -409.57265 -409.57265 0.2452037 1.3103219 -1.2448219 0.67011108 -409.57265 0 384200 -409.57265 -409.57265 0.13564843 0.22333015 0.070766769 0.11284837 -409.57265 0 384300 -409.57265 -409.57265 -0.077057068 -0.38953497 0.36405121 -0.20568745 -409.57265 0 384375 -409.57265 -409.57265 0.00073040911 0.0028923091 0.0021433697 -0.0028444514 -409.57265 0 Loop time of 22.0856 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 = -409.570757984 -409.572651585 -409.572651585 Force two-norm initial, final = 0.885651 7.8601e-06 Force max component initial, final = 0.663579 2.45998e-06 Final line search alpha, max atom move = 1 2.45998e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 91.94 Neigh | 0.62611 | 0.62611 | 0.62611 | 0.0 | 2.83 Comm | 0.35647 | 0.35647 | 0.35647 | 0.0 | 1.61 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.00 Other | | 0.7951 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384375 -409.50212 -409.50212 133.52886 -9.2725513 -234.82705 644.68619 -409.50212 0 384400 -409.5032 -409.5032 -29.830515 -18.970424 -42.817529 -27.703592 -409.5032 0 384500 -409.50334 -409.50334 -4.7420365 -6.2263346 0.48711963 -8.4868945 -409.50334 0 384600 -409.50334 -409.50334 -0.035769419 0.12677286 0.088466716 -0.32254783 -409.50334 0 384700 -409.50334 -409.50334 -0.091485588 -0.13550799 -0.1392849 0.00033612838 -409.50334 0 384800 -409.50334 -409.50334 0.0036070333 0.0049977596 0.0029109257 0.0029124144 -409.50334 0 384900 -409.50334 -409.50334 0.0024837332 -0.0023347423 0.00031687963 0.0094690621 -409.50334 0 385000 -409.50334 -409.50334 -2.7067701e-05 -8.0485353e-05 -0.00012906212 0.00012834437 -409.50334 0 385100 -409.50334 -409.50334 4.8462198e-07 -3.167627e-07 -4.2620811e-06 6.0327098e-06 -409.50334 0 385183 -409.50334 -409.50334 8.1226507e-08 5.1429537e-08 8.3705392e-08 1.0854459e-07 -409.50334 0 Loop time of 36.9114 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 = -409.502119922 -409.503337864 -409.503337864 Force two-norm initial, final = 0.610837 1.26605e-10 Force max component initial, final = 0.548151 9.22814e-11 Final line search alpha, max atom move = 1 9.22814e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.48 | 34.48 | 34.48 | 0.0 | 93.41 Neigh | 0.64715 | 0.64715 | 0.64715 | 0.0 | 1.75 Comm | 0.45113 | 0.45113 | 0.45113 | 0.0 | 1.22 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.00 Other | | 1.331 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 385183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385183 -409.39264 -409.39264 208.46106 -622.14891 219.59442 1027.9377 -409.39264 0 385200 -409.39524 -409.39524 21.720498 -89.803399 154.05287 0.91201741 -409.39524 0 385300 -409.39571 -409.39571 -0.070713581 -3.5090174 -0.69952936 3.996406 -409.39571 0 385400 -409.39571 -409.39571 0.16870085 0.98035378 -0.78162822 0.30737698 -409.39571 0 385500 -409.39571 -409.39571 0.065262916 -0.12965306 0.19918273 0.12625908 -409.39571 0 385600 -409.39571 -409.39571 -0.12650279 -0.11764031 -0.085968823 -0.17589924 -409.39571 0 385700 -409.39571 -409.39571 0.0025756518 -0.029751163 -0.016426811 0.053904929 -409.39571 0 385800 -409.39571 -409.39571 -0.026889479 -0.028586961 -0.030560387 -0.02152109 -409.39571 0 385900 -409.39571 -409.39571 0.018329587 0.031807179 -0.0075999505 0.030781533 -409.39571 0 386000 -409.39571 -409.39571 -0.00096250616 -0.002851092 0.0041086685 -0.004145095 -409.39571 0 386100 -409.39571 -409.39571 -0.00088759193 -0.00099143148 0.0014939599 -0.0031653043 -409.39571 0 386200 -409.39571 -409.39571 -0.00070627721 -0.0006140018 -0.00016769252 -0.0013371373 -409.39571 0 386300 -409.39571 -409.39571 0.0015510076 0.0026979216 0.0010001038 0.00095499747 -409.39571 0 386400 -409.39571 -409.39571 -9.4418271e-05 -0.00015205943 -3.6689801e-05 -9.4505586e-05 -409.39571 0 386500 -409.39571 -409.39571 -0.00011897253 2.3881112e-05 -0.00025734556 -0.00012345315 -409.39571 0 386546 -409.39571 -409.39571 -0.0001231105 -0.00014650376 -0.00010078819 -0.00012203955 -409.39571 0 Loop time of 61.8367 on 1 procs for 1363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.392637862 -409.395712905 -409.395712905 Force two-norm initial, final = 1.07749 1.99291e-07 Force max component initial, final = 0.874108 1.2464e-07 Final line search alpha, max atom move = 1 1.2464e-07 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.138 | 58.138 | 58.138 | 0.0 | 94.02 Neigh | 0.74564 | 0.74564 | 0.74564 | 0.0 | 1.21 Comm | 0.55327 | 0.55327 | 0.55327 | 0.0 | 0.89 Output | 0.021112 | 0.021112 | 0.021112 | 0.0 | 0.03 Modify | 0.0029964 | 0.0029964 | 0.0029964 | 0.0 | 0.00 Other | | 2.375 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386546 -409.2825 -409.2825 213.80226 -627.91502 211.16462 1058.1572 -409.2825 0 386600 -409.28558 -409.28558 -8.1281992 -91.428471 36.513597 30.530277 -409.28558 0 386700 -409.28568 -409.28568 -0.42742457 -2.9784411 -1.7238561 3.4200235 -409.28568 0 386800 -409.28568 -409.28568 0.18943272 0.57406859 -0.57014007 0.56436963 -409.28568 0 386900 -409.28568 -409.28568 -0.022748846 -0.0052084041 -0.0035561935 -0.059481941 -409.28568 0 387000 -409.28568 -409.28568 -0.01114018 -0.022241644 -0.075785306 0.06460641 -409.28568 0 387100 -409.28568 -409.28568 -0.00013309158 -0.0010839311 -0.00011265998 0.0007973163 -409.28568 0 387200 -409.28568 -409.28568 -5.5195132e-06 -3.7832456e-05 3.4676325e-05 -1.3402408e-05 -409.28568 0 387206 -409.28568 -409.28568 -5.4323605e-06 -3.5331665e-06 -8.8281184e-06 -3.9357966e-06 -409.28568 0 Loop time of 30.3975 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 = -409.282496167 -409.285681513 -409.285681513 Force two-norm initial, final = 1.10165 9.54227e-09 Force max component initial, final = 0.899958 7.50852e-09 Final line search alpha, max atom move = 1 7.50852e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.123 | 28.123 | 28.123 | 0.0 | 92.52 Neigh | 0.65715 | 0.65715 | 0.65715 | 0.0 | 2.16 Comm | 0.51523 | 0.51523 | 0.51523 | 0.0 | 1.69 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.00 Other | | 1.101 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387206 -409.17828 -409.17828 204.47633 -592.2277 192.50532 1013.1514 -409.17828 0 387300 -409.18113 -409.18113 -15.633328 -71.211135 51.489089 -27.177937 -409.18113 0 387400 -409.18114 -409.18114 0.051380019 -0.88361418 1.4269585 -0.38920429 -409.18114 0 387500 -409.18114 -409.18114 0.060892443 0.59205208 -0.12948308 -0.27989168 -409.18114 0 387600 -409.18114 -409.18114 0.42783777 0.46668522 0.31014654 0.50668156 -409.18114 0 387699 -409.18114 -409.18114 -0.00021241764 -0.00019157945 -0.00040146644 -4.4207032e-05 -409.18114 0 Loop time of 22.655 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.178281533 -409.181139076 -409.181139076 Force two-norm initial, final = 1.04947 8.11515e-07 Force max component initial, final = 0.861835 3.41522e-07 Final line search alpha, max atom move = 1 3.41522e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.124 | 21.124 | 21.124 | 0.0 | 93.24 Neigh | 0.39294 | 0.39294 | 0.39294 | 0.0 | 1.73 Comm | 0.35247 | 0.35247 | 0.35247 | 0.0 | 1.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.00 Other | | 0.7839 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387699 -409.08618 -409.08618 182.56498 -521.59187 165.70279 903.58403 -409.08618 0 387700 -409.0864 -409.0864 -145.17539 -186.90292 -41.059128 -207.56411 -409.0864 0 387800 -409.08841 -409.08841 -11.201588 4.3317987 -12.64395 -25.292611 -409.08841 0 387900 -409.08842 -409.08842 0.45445323 -0.66117825 1.1728654 0.85167249 -409.08842 0 388000 -409.08842 -409.08842 -0.36599029 0.81256386 -0.44580728 -1.4647275 -409.08842 0 388100 -409.08842 -409.08842 9.5465526e-05 -0.0045986487 0.0005172853 0.00436776 -409.08842 0 388200 -409.08842 -409.08842 4.9382595e-06 0.00010198446 -0.00041819745 0.00033102777 -409.08842 0 388300 -409.08842 -409.08842 1.5901846e-06 -3.4390051e-06 -1.021362e-05 1.8423179e-05 -409.08842 0 388400 -409.08842 -409.08842 1.3664266e-07 2.1003677e-07 5.7624033e-08 1.4226718e-07 -409.08842 0 388496 -409.08842 -409.08842 -6.1852365e-09 -1.3104308e-08 -7.0754862e-09 1.6240847e-09 -409.08842 0 Loop time of 36.7765 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 = -409.086183302 -409.088419671 -409.088419671 Force two-norm initial, final = 0.932272 1.38316e-11 Force max component initial, final = 0.768766 1.11534e-11 Final line search alpha, max atom move = 1 1.11534e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.116 | 34.116 | 34.116 | 0.0 | 92.76 Neigh | 0.94534 | 0.94534 | 0.94534 | 0.0 | 2.57 Comm | 0.40533 | 0.40533 | 0.40533 | 0.0 | 1.10 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.06 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.00 Other | | 1.288 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388496 -409.01082 -409.01082 149.55635 -427.03137 131.76909 743.93132 -409.01082 0 388500 -409.01179 -409.01179 124.71815 208.75971 -134.75544 300.15018 -409.01179 0 388600 -409.01232 -409.01232 -3.5374136 -5.2266779 -12.0373 6.6517376 -409.01232 0 388700 -409.01232 -409.01232 -1.6615698 4.1849337 -6.5420909 -2.6275522 -409.01232 0 388800 -409.01232 -409.01232 1.5388744 2.8521603 2.0955916 -0.33112881 -409.01232 0 388900 -409.01232 -409.01232 0.193503 0.25837927 0.25720902 0.064920717 -409.01232 0 389000 -409.01232 -409.01232 0.0118779 0.039031684 -0.17443386 0.17103588 -409.01232 0 389100 -409.01232 -409.01232 -0.041902455 -0.07577443 -0.11493525 0.065002313 -409.01232 0 389176 -409.01232 -409.01232 -0.022363549 -0.026865621 -0.035682636 -0.0045423894 -409.01232 0 Loop time of 31.5019 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 = -409.010823905 -409.012324944 -409.012324944 Force two-norm initial, final = 0.765858 3.91994e-05 Force max component initial, final = 0.633035 3.03649e-05 Final line search alpha, max atom move = 1 3.03649e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 92.08 Neigh | 0.73585 | 0.73585 | 0.73585 | 0.0 | 2.34 Comm | 0.52238 | 0.52238 | 0.52238 | 0.0 | 1.66 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.07 Other | | 1.214 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 389176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389176 -408.95548 -408.95548 110.07603 -311.86014 95.852174 546.23604 -408.95548 0 389200 -408.9562 -408.9562 5.0421542 135.00692 -52.149034 -67.731422 -408.9562 0 389300 -408.95629 -408.95629 -4.2224926 -5.1347142 -3.6652522 -3.8675114 -408.95629 0 389400 -408.95629 -408.95629 0.09253643 0.56390691 1.1959925 -1.4822901 -408.95629 0 389500 -408.95629 -408.95629 0.011625666 0.010088053 0.0018576677 0.022931277 -408.95629 0 389600 -408.95629 -408.95629 0.00022724304 -0.00075525366 -0.00070238641 0.0021393692 -408.95629 0 389610 -408.95629 -408.95629 -0.00085230257 -0.00056251939 -0.0011039333 -0.00089045503 -408.95629 0 Loop time of 20.3334 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 = -408.955478905 -408.956292283 -408.956292283 Force two-norm initial, final = 0.561712 1.3314e-06 Force max component initial, final = 0.464872 9.39533e-07 Final line search alpha, max atom move = 1 9.39533e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 91.31 Neigh | 0.69495 | 0.69495 | 0.69495 | 0.0 | 3.42 Comm | 0.29202 | 0.29202 | 0.29202 | 0.0 | 1.44 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.00 Other | | 0.7793 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 389610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389610 -408.92227 -408.92227 67.937035 -183.46998 55.909911 331.37117 -408.92227 0 389700 -408.92257 -408.92257 -0.052301418 9.85103 -0.63567639 -9.3722578 -408.92257 0 389800 -408.92257 -408.92257 0.032010923 1.1295934 -0.55136428 -0.48219635 -408.92257 0 389900 -408.92257 -408.92257 -0.31017194 1.2203608 -1.5871681 -0.56370857 -408.92257 0 390000 -408.92257 -408.92257 -0.12486149 -0.53791408 0.14917824 0.014151377 -408.92257 0 390100 -408.92257 -408.92257 -0.00017152606 0.00034690586 -0.00028524455 -0.00057623949 -408.92257 0 390200 -408.92257 -408.92257 -9.2071779e-06 -7.281563e-06 -1.2046339e-05 -8.2936316e-06 -408.92257 0 390300 -408.92257 -408.92257 -3.4941137e-08 2.4614489e-08 -6.4065693e-08 -6.5372206e-08 -408.92257 0 390335 -408.92257 -408.92257 2.4369559e-07 4.1207439e-07 1.0470563e-07 2.1430676e-07 -408.92257 0 Loop time of 32.8812 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 = -408.922270335 -408.922572147 -408.922572147 Force two-norm initial, final = 0.338245 4.1542e-10 Force max component initial, final = 0.28204 3.50776e-10 Final line search alpha, max atom move = 1 3.50776e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.837 | 30.837 | 30.837 | 0.0 | 93.78 Neigh | 0.33526 | 0.33526 | 0.33526 | 0.0 | 1.02 Comm | 0.4848 | 0.4848 | 0.4848 | 0.0 | 1.47 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.01 Other | | 1.222 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390335 -408.91239 -408.91239 21.16316 -54.886148 17.378241 100.99739 -408.91239 0 390400 -408.91242 -408.91242 -0.56620405 0.092774815 -0.89677507 -0.89461189 -408.91242 0 390500 -408.91242 -408.91242 -0.30131186 -0.11779267 -0.8969117 0.11076878 -408.91242 0 390600 -408.91242 -408.91242 -0.063756751 -0.038633509 0.21201264 -0.36464938 -408.91242 0 390700 -408.91242 -408.91242 -0.0015092867 0.0017762472 -0.0038768138 -0.0024272936 -408.91242 0 390800 -408.91242 -408.91242 -0.00020209243 -0.00037663217 -0.00023234624 2.7011176e-06 -408.91242 0 390875 -408.91242 -408.91242 3.5694575e-06 3.3243637e-06 5.1558617e-06 2.2281471e-06 -408.91242 0 Loop time of 24.4477 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 = -408.912386044 -408.912423734 -408.912423734 Force two-norm initial, final = 0.103954 7.58707e-09 Force max component initial, final = 0.0859673 4.38862e-09 Final line search alpha, max atom move = 1 4.38862e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.954 | 22.954 | 22.954 | 0.0 | 93.89 Neigh | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.58 Comm | 0.34969 | 0.34969 | 0.34969 | 0.0 | 1.43 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.00 Other | | 1.001 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 390875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390875 -408.92614 -408.92614 -25.933302 78.766955 -20.773034 -135.79383 -408.92614 0 390900 -408.9262 -408.9262 1.3528448 -2.097196 -7.11989 13.27562 -408.9262 0 391000 -408.9262 -408.9262 0.15739835 1.2941207 -0.13316041 -0.68876523 -408.9262 0 391100 -408.9262 -408.9262 -0.021919715 -0.081057832 0.24121177 -0.22591308 -408.9262 0 391200 -408.9262 -408.9262 0.057697766 0.11424944 0.031064451 0.02777941 -408.9262 0 391300 -408.9262 -408.9262 2.7630716e-05 7.3547796e-05 -6.6524532e-05 7.5868885e-05 -408.9262 0 391385 -408.9262 -408.9262 -1.0579453e-08 -9.4086689e-09 -1.7117585e-08 -5.2121052e-09 -408.9262 0 Loop time of 23.0824 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 = -408.926144339 -408.926203897 -408.926203897 Force two-norm initial, final = 0.140618 5.17059e-11 Force max component initial, final = 0.115588 1.45703e-11 Final line search alpha, max atom move = 1 1.45703e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 94.33 Neigh | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.61 Comm | 0.30979 | 0.30979 | 0.30979 | 0.0 | 1.34 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.09 Other | | 0.8364 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 391385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391385 -408.96305 -408.96305 -72.170481 202.85808 -60.791326 -358.57819 -408.96305 0 391400 -408.96335 -408.96335 -12.89231 -24.865917 -0.69471836 -13.116295 -408.96335 0 391500 -408.96341 -408.96341 3.2927704 4.0493942 4.6556255 1.1732916 -408.96341 0 391600 -408.96341 -408.96341 0.050503152 -0.72535671 0.35683353 0.52003263 -408.96341 0 391700 -408.96341 -408.96341 0.12147847 0.040908951 0.19138673 0.13213972 -408.96341 0 391705 -408.96341 -408.96341 -0.027496262 -0.0302152 -0.043895298 -0.0083782875 -408.96341 0 Loop time of 15.2482 on 1 procs for 320 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 = -408.963045563 -408.963407477 -408.963407477 Force two-norm initial, final = 0.367815 6.346e-05 Force max component initial, final = 0.305214 3.73617e-05 Final line search alpha, max atom move = 1 3.73617e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.069 | 14.069 | 14.069 | 0.0 | 92.26 Neigh | 0.48446 | 0.48446 | 0.48446 | 0.0 | 3.18 Comm | 0.18967 | 0.18967 | 0.18967 | 0.0 | 1.24 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.00 Other | | 0.5045 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 391705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391705 -409.02178 -409.02178 -110.39663 326.89275 -97.420625 -560.66201 -409.02178 0 391800 -409.02266 -409.02266 4.3179558 6.3984061 6.0887858 0.46667543 -409.02266 0 391900 -409.02267 -409.02267 0.80780897 -2.3882381 0.48950294 4.322162 -409.02267 0 392000 -409.02267 -409.02267 -0.030791796 -0.05334034 -0.11358524 0.074550188 -409.02267 0 392100 -409.02267 -409.02267 0.002339023 -0.0071014185 0.025932782 -0.011814294 -409.02267 0 392135 -409.02267 -409.02267 0.013149194 0.018139157 0.010430082 0.010878343 -409.02267 0 Loop time of 21.4503 on 1 procs for 430 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 = -409.021780665 -409.022670184 -409.022670184 Force two-norm initial, final = 0.579272 2.10731e-05 Force max component initial, final = 0.477192 1.5435e-05 Final line search alpha, max atom move = 1 1.5435e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 91.88 Neigh | 0.82381 | 0.82381 | 0.82381 | 0.0 | 3.84 Comm | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.33 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.017315 | 0.017315 | 0.017315 | 0.0 | 0.08 Other | | 0.6162 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 392135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392135 -409.09999 -409.09999 -151.99486 424.82553 -133.27598 -747.53414 -409.09999 0 392200 -409.10151 -409.10151 -43.973167 -89.901481 -31.23435 -10.783668 -409.10151 0 392300 -409.10157 -409.10157 0.48035638 0.44561304 -0.34240655 1.3378626 -409.10157 0 392400 -409.10157 -409.10157 -1.8952063 -2.0641608 -1.9960145 -1.6254436 -409.10157 0 392500 -409.10157 -409.10157 0.74654691 1.3294571 0.57581354 0.33437011 -409.10157 0 392600 -409.10157 -409.10157 -0.0080234542 -0.0080747056 -0.0067986358 -0.0091970212 -409.10157 0 392700 -409.10157 -409.10157 -0.0018045066 -0.0030279563 -0.0098221091 0.0074365456 -409.10157 0 392796 -409.10157 -409.10157 -0.00076266478 -0.00014971649 -0.0013442992 -0.00079397866 -409.10157 0 Loop time of 32.5755 on 1 procs for 661 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 = -409.099993049 -409.101568586 -409.101568586 Force two-norm initial, final = 0.767699 1.33962e-06 Force max component initial, final = 0.636177 1.14399e-06 Final line search alpha, max atom move = 1 1.14399e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.896 | 29.896 | 29.896 | 0.0 | 91.78 Neigh | 0.97193 | 0.97193 | 0.97193 | 0.0 | 2.98 Comm | 0.44007 | 0.44007 | 0.44007 | 0.0 | 1.35 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.07 Other | | 1.245 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 392796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392796 -409.19423 -409.19423 -177.3181 513.30373 -160.56707 -884.69095 -409.19423 0 392800 -409.19564 -409.19564 344.15271 517.35727 143.17748 371.92339 -409.19564 0 392900 -409.19648 -409.19648 20.165953 13.154131 66.493492 -19.149766 -409.19648 0 393000 -409.19649 -409.19649 0.0081262349 -1.5081861 2.8618846 -1.3293198 -409.19649 0 393100 -409.19649 -409.19649 -1.7163069 -4.5020309 1.1729691 -1.819859 -409.19649 0 393200 -409.19649 -409.19649 -0.028286229 -0.018182316 -0.052846718 -0.013829652 -409.19649 0 393300 -409.19649 -409.19649 -4.0509204e-05 0.00010757981 -0.00011435509 -0.00011475233 -409.19649 0 393319 -409.19649 -409.19649 -0.00018389911 -0.00091784041 0.00025085853 0.00011528454 -409.19649 0 Loop time of 25.7133 on 1 procs for 523 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 = -409.194227618 -409.196492544 -409.196492544 Force two-norm initial, final = 0.91359 8.17948e-07 Force max component initial, final = 0.752797 7.80698e-07 Final line search alpha, max atom move = 1 7.80698e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.454 | 23.454 | 23.454 | 0.0 | 91.21 Neigh | 0.92382 | 0.92382 | 0.92382 | 0.0 | 3.59 Comm | 0.3212 | 0.3212 | 0.3212 | 0.0 | 1.25 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.00 Other | | 1.013 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393319 -409.29958 -409.29958 -197.85336 570.30192 -184.45801 -979.40399 -409.29958 0 393400 -409.30235 -409.30235 21.612975 -34.258226 11.866525 87.230625 -409.30235 0 393500 -409.3024 -409.3024 4.1300382 5.0976782 6.3566206 0.93581593 -409.3024 0 393600 -409.3024 -409.3024 -1.0740468 1.5459705 -2.8288927 -1.9392181 -409.3024 0 393700 -409.30241 -409.30241 0.015304849 -0.075923295 0.015657891 0.10617995 -409.30241 0 393800 -409.30241 -409.30241 0.003875516 -0.015519107 -0.0072328574 0.034378512 -409.30241 0 393900 -409.30241 -409.30241 2.8705945e-05 -3.0053177e-05 8.7001498e-05 2.9169512e-05 -409.30241 0 394000 -409.30241 -409.30241 9.1361543e-07 2.4756128e-06 -6.28631e-08 3.2809661e-07 -409.30241 0 394100 -409.30241 -409.30241 2.877652e-09 -3.7582762e-08 1.8776517e-08 2.7439201e-08 -409.30241 0 394137 -409.30241 -409.30241 3.5044611e-09 -1.0912877e-09 7.076519e-09 4.5281521e-09 -409.30241 0 Loop time of 40.1794 on 1 procs for 818 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 = -409.299580398 -409.302405119 -409.302405119 Force two-norm initial, final = 1.0131 1.14727e-11 Force max component initial, final = 0.833256 6.02029e-12 Final line search alpha, max atom move = 1 6.02029e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.194 | 37.194 | 37.194 | 0.0 | 92.57 Neigh | 1.0275 | 1.0275 | 1.0275 | 0.0 | 2.56 Comm | 0.54393 | 0.54393 | 0.54393 | 0.0 | 1.35 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.00 Other | | 1.412 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 394137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394137 -409.40963 -409.40963 -204.12428 599.25255 -202.7477 -1008.8777 -409.40963 0 394200 -409.41261 -409.41261 -5.7876074 -34.288592 0.96883389 15.956936 -409.41261 0 394300 -409.4127 -409.4127 1.5496272 5.9457588 -0.85948034 -0.43739696 -409.4127 0 394400 -409.41271 -409.41271 -1.4933757 -0.36702063 0.99886049 -5.111967 -409.41271 0 394500 -409.41271 -409.41271 0.036790919 -0.44454142 0.57771975 -0.022805576 -409.41271 0 394600 -409.41271 -409.41271 0.04732473 0.045680286 0.041170305 0.0551236 -409.41271 0 394619 -409.41271 -409.41271 -0.014976748 -0.015665975 -0.020017797 -0.0092464722 -409.41271 0 Loop time of 23.0274 on 1 procs for 482 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 = -409.409632089 -409.412706744 -409.412706744 Force two-norm initial, final = 1.05049 3.13913e-05 Force max component initial, final = 0.85818 1.70272e-05 Final line search alpha, max atom move = 1 1.70272e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.823 | 20.823 | 20.823 | 0.0 | 90.42 Neigh | 0.98711 | 0.98711 | 0.98711 | 0.0 | 4.29 Comm | 0.41509 | 0.41509 | 0.41509 | 0.0 | 1.80 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.00 Other | | 0.8014 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 394619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394619 -409.51633 -409.51633 -197.68369 584.23553 -208.5502 -968.73642 -409.51633 0 394700 -409.51915 -409.51915 -46.092121 23.357553 -82.282953 -79.350964 -409.51915 0 394800 -409.51922 -409.51922 -6.4511223 1.8865925 -1.1210257 -20.118934 -409.51922 0 394900 -409.51923 -409.51923 0.14193531 4.0409269 -0.1017979 -3.513323 -409.51923 0 395000 -409.51923 -409.51923 0.016785692 -0.14098584 0.048244368 0.14309855 -409.51923 0 395100 -409.51923 -409.51923 0.066633709 0.019176065 0.092974365 0.087750698 -409.51923 0 395200 -409.51923 -409.51923 -0.0024893836 -0.0027791165 -0.0040809737 -0.00060806043 -409.51923 0 395300 -409.51923 -409.51923 0.00046528691 -7.0749107e-05 0.0017183805 -0.00025177066 -409.51923 0 395400 -409.51923 -409.51923 5.9438573e-07 -2.6842114e-06 -3.0587402e-06 7.5261088e-06 -409.51923 0 395419 -409.51923 -409.51923 -1.1617537e-06 -1.0919836e-06 -1.1631468e-06 -1.2301307e-06 -409.51923 0 Loop time of 37.0832 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.516327819 -409.519226059 -409.519226059 Force two-norm initial, final = 1.01452 1.96366e-09 Force max component initial, final = 0.823888 1.04636e-09 Final line search alpha, max atom move = 1 1.04636e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 91.70 Neigh | 1.1594 | 1.1594 | 1.1594 | 0.0 | 3.13 Comm | 0.47281 | 0.47281 | 0.47281 | 0.0 | 1.27 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.00 Other | | 1.442 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 395419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395419 -409.61036 -409.61036 -172.02616 529.89023 -202.97379 -842.99491 -409.61036 0 395500 -409.61258 -409.61258 -11.822415 -41.529066 -7.5195061 13.581326 -409.61258 0 395600 -409.61262 -409.61262 -4.5974605 -8.0195036 -3.3439262 -2.4289518 -409.61262 0 395700 -409.61262 -409.61262 0.18559394 0.729212 0.61162346 -0.78405365 -409.61262 0 395800 -409.61262 -409.61262 -0.066803411 -0.064901066 -0.064928766 -0.070580401 -409.61262 0 395900 -409.61262 -409.61262 -0.0011306892 -0.00035982611 -0.00084269946 -0.0021895419 -409.61262 0 395979 -409.61262 -409.61262 -3.7075907e-07 -4.1840084e-07 -2.2913665e-06 1.5974902e-06 -409.61262 0 Loop time of 25.9911 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610364206 -409.612620916 -409.612620916 Force two-norm initial, final = 0.895735 9.67825e-09 Force max component initial, final = 0.716826 2.28098e-09 Final line search alpha, max atom move = 1 2.28098e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.915 | 23.915 | 23.915 | 0.0 | 92.01 Neigh | 0.78285 | 0.78285 | 0.78285 | 0.0 | 3.01 Comm | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.78 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.017645 | 0.017645 | 0.017645 | 0.0 | 0.07 Other | | 1.072 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395979 -409.68196 -409.68196 -131.36944 430.97386 -184.7567 -640.32548 -409.68196 0 396000 -409.68313 -409.68313 -49.075478 -4.1097322 -85.797284 -57.319419 -409.68313 0 396100 -409.68329 -409.68329 -3.9282908 -4.6229223 4.1496038 -11.311554 -409.68329 0 396200 -409.68329 -409.68329 -0.25802379 -0.21815759 1.3453772 -1.901291 -409.68329 0 396300 -409.68329 -409.68329 -0.10101249 0.10637828 -0.23128425 -0.1781315 -409.68329 0 396400 -409.68329 -409.68329 0.0011869599 -0.00060264123 0.0049083505 -0.00074482956 -409.68329 0 396500 -409.68329 -409.68329 -7.0984771e-06 -9.7326241e-06 -5.4559142e-06 -6.106893e-06 -409.68329 0 396600 -409.68329 -409.68329 -4.5479294e-07 3.0322192e-08 -1.2331311e-06 -1.6156987e-07 -409.68329 0 396655 -409.68329 -409.68329 1.4821014e-08 1.787447e-08 1.0972779e-08 1.5615793e-08 -409.68329 0 Loop time of 31.1991 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 = -409.681957381 -409.683289493 -409.683289493 Force two-norm initial, final = 0.6984 2.53615e-11 Force max component initial, final = 0.544412 1.51916e-11 Final line search alpha, max atom move = 1 1.51916e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.75 | 28.75 | 28.75 | 0.0 | 92.15 Neigh | 0.69401 | 0.69401 | 0.69401 | 0.0 | 2.22 Comm | 0.51603 | 0.51603 | 0.51603 | 0.0 | 1.65 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.00 Other | | 1.237 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 59 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396655 -409.72227 -409.72227 -72.177417 293.52921 -152.75902 -357.30244 -409.72227 0 396700 -409.72269 -409.72269 13.181406 23.986873 31.076429 -15.519085 -409.72269 0 396800 -409.72272 -409.72272 3.0903914 3.8407117 -0.89810618 6.3285687 -409.72272 0 396900 -409.72272 -409.72272 -0.14398141 0.19575891 -0.3830277 -0.24467543 -409.72272 0 397000 -409.72272 -409.72272 0.034564443 0.1418675 -0.0023854691 -0.035788698 -409.72272 0 397100 -409.72272 -409.72272 0.037285262 0.021220038 0.052308608 0.038327141 -409.72272 0 397200 -409.72272 -409.72272 0.00046521526 0.00052801015 0.00041434515 0.00045329046 -409.72272 0 397300 -409.72272 -409.72272 1.1548106e-07 1.0856804e-07 2.0750976e-07 3.0365375e-08 -409.72272 0 397400 -409.72272 -409.72272 3.5110894e-08 4.8207222e-08 -1.403093e-08 7.1156392e-08 -409.72272 0 397424 -409.72272 -409.72272 3.9615923e-09 3.0309666e-09 3.9274145e-10 8.461069e-09 -409.72272 0 Loop time of 35.4416 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.722273711 -409.722723431 -409.722723431 Force two-norm initial, final = 0.426778 8.13918e-12 Force max component initial, final = 0.30375 7.19343e-12 Final line search alpha, max atom move = 1 7.19343e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.937 | 32.937 | 32.937 | 0.0 | 92.93 Neigh | 0.71703 | 0.71703 | 0.71703 | 0.0 | 2.02 Comm | 0.60379 | 0.60379 | 0.60379 | 0.0 | 1.70 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.00 Other | | 1.182 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397424 -409.72514 -409.72514 -4.1867223 124.23856 -111.18159 -25.617136 -409.72514 0 397500 -409.72518 -409.72518 2.4279009 0.36074264 2.1762148 4.7467452 -409.72518 0 397600 -409.72518 -409.72518 3.7823696 7.8154723 4.2842634 -0.75262701 -409.72518 0 397700 -409.72518 -409.72518 1.3399032 2.0682009 1.0295376 0.92197102 -409.72518 0 397800 -409.72518 -409.72518 -0.31246806 -1.1637053 0.74811473 -0.5218136 -409.72518 0 397900 -409.72518 -409.72518 -0.032085653 -0.043927621 0.020776938 -0.073106276 -409.72518 0 398000 -409.72518 -409.72518 -0.008378314 -0.0017019881 -0.0082582121 -0.015174742 -409.72518 0 398100 -409.72518 -409.72518 -0.0052157791 -0.0009387397 -0.010491217 -0.0042173807 -409.72518 0 398200 -409.72518 -409.72518 -9.8937344e-09 -1.4773688e-06 -2.3652988e-06 3.8129864e-06 -409.72518 0 398286 -409.72518 -409.72518 -2.5328609e-08 -2.1506583e-08 -6.5684221e-08 1.1204977e-08 -409.72518 0 Loop time of 39.0118 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 = -409.725140954 -409.725179824 -409.725179824 Force two-norm initial, final = 0.146249 5.97449e-11 Force max component initial, final = 0.105612 5.58396e-11 Final line search alpha, max atom move = 1 5.58396e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.863 | 36.863 | 36.863 | 0.0 | 94.49 Neigh | 0.27886 | 0.27886 | 0.27886 | 0.0 | 0.71 Comm | 0.46076 | 0.46076 | 0.46076 | 0.0 | 1.18 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.01 Other | | 1.406 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 398286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398286 -409.68878 -409.68878 68.797379 -61.207972 -63.785415 331.38552 -409.68878 0 398300 -409.68907 -409.68907 10.21012 9.3461778 12.009576 9.2746079 -409.68907 0 398400 -409.68914 -409.68914 0.65451119 8.9520495 -8.7953789 1.806863 -409.68914 0 398500 -409.68914 -409.68914 0.9559982 3.6410239 1.5854561 -2.3584853 -409.68914 0 398600 -409.68914 -409.68914 -1.1237636 -1.8016177 -0.99988899 -0.56978408 -409.68914 0 398700 -409.68914 -409.68914 0.0076894851 0.03361437 -0.017083687 0.0065377721 -409.68914 0 398762 -409.68914 -409.68914 0.0070191489 0.0013076724 0.012838386 0.0069113877 -409.68914 0 Loop time of 21.8524 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688779212 -409.689139692 -409.689139692 Force two-norm initial, final = 0.30737 1.70073e-05 Force max component initial, final = 0.281701 1.09143e-05 Final line search alpha, max atom move = 1 1.09143e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.39 | 20.39 | 20.39 | 0.0 | 93.31 Neigh | 0.42939 | 0.42939 | 0.42939 | 0.0 | 1.96 Comm | 0.26846 | 0.26846 | 0.26846 | 0.0 | 1.23 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.00 Other | | 0.7629 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 34 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 : 398762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398762 -409.61632 -409.61632 136.47589 -239.38576 -15.42317 664.2366 -409.61632 0 398800 -409.6176 -409.6176 -96.665454 -135.51779 -128.49167 -25.986906 -409.6176 0 398900 -409.61767 -409.61767 4.7476246 10.675094 0.21334957 3.3544308 -409.61767 0 399000 -409.61767 -409.61767 -0.12772448 2.9243544 -5.4444451 2.1369172 -409.61767 0 399100 -409.61767 -409.61767 -0.21584759 -0.67386027 -0.023140607 0.049458095 -409.61767 0 399200 -409.61767 -409.61767 0.12640766 0.034918894 0.24913091 0.095173183 -409.61767 0 399300 -409.61767 -409.61767 0.0019486513 0.0061820908 0.00096234309 -0.0012984799 -409.61767 0 399400 -409.61767 -409.61767 -6.4578361e-05 -6.4514622e-05 -0.0001099889 -1.9231566e-05 -409.61767 0 399500 -409.61767 -409.61767 -4.3240521e-07 3.8291741e-05 3.0720645e-05 -7.0309602e-05 -409.61767 0 399584 -409.61767 -409.61767 5.298734e-09 3.3882949e-09 9.0048392e-09 3.5030681e-09 -409.61767 0 Loop time of 37.7668 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 = -409.616318638 -409.617667382 -409.617667382 Force two-norm initial, final = 0.629377 1.17816e-11 Force max component initial, final = 0.564677 7.65572e-12 Final line search alpha, max atom move = 1 7.65572e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.416 | 35.416 | 35.416 | 0.0 | 93.78 Neigh | 0.53528 | 0.53528 | 0.53528 | 0.0 | 1.42 Comm | 0.54184 | 0.54184 | 0.54184 | 0.0 | 1.43 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.06 Other | | 1.251 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399584 -409.51498 -409.51498 193.12453 -391.74659 26.760575 944.3596 -409.51498 0 399600 -409.51714 -409.51714 11.031594 -135.37873 58.177903 110.29561 -409.51714 0 399700 -409.51761 -409.51761 -0.20593878 -1.4897781 0.030183308 0.84177845 -409.51761 0 399800 -409.51761 -409.51761 1.3767228 1.4924384 0.1225335 2.5151965 -409.51761 0 399900 -409.51761 -409.51761 -0.7715299 -0.55113285 -1.5604158 -0.2030411 -409.51761 0 400000 -409.51761 -409.51761 0.193032 -0.35641603 0.49674371 0.43876832 -409.51761 0 400100 -409.51761 -409.51761 0.0024748792 -0.019742202 -0.0018538604 0.0290207 -409.51761 0 400200 -409.51761 -409.51761 0.00073951938 0.00093044247 0.0006878531 0.00060026255 -409.51761 0 400300 -409.51761 -409.51761 -3.8199783e-06 -0.00021533762 0.00019403721 9.8404755e-06 -409.51761 0 400400 -409.51761 -409.51761 1.6068832e-08 2.1561248e-07 3.8499583e-07 -5.5240181e-07 -409.51761 0 400500 -409.51761 -409.51761 3.9882384e-09 7.1740936e-09 9.468398e-09 -4.6777765e-09 -409.51761 0 400600 -409.51761 -409.51761 5.1630458e-09 1.1236333e-08 -2.8487245e-09 7.1015287e-09 -409.51761 0 400613 -409.51761 -409.51761 -9.1056522e-09 -1.1788806e-08 -6.1447688e-09 -9.3833814e-09 -409.51761 0 Loop time of 46.9341 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.514976191 -409.517610634 -409.517610634 Force two-norm initial, final = 0.909161 1.56051e-11 Force max component initial, final = 0.802899 1.00267e-11 Final line search alpha, max atom move = 1 1.00267e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.167 | 44.167 | 44.167 | 0.0 | 94.10 Neigh | 0.44074 | 0.44074 | 0.44074 | 0.0 | 0.94 Comm | 0.57442 | 0.57442 | 0.57442 | 0.0 | 1.22 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0023568 | 0.0023568 | 0.0023568 | 0.0 | 0.01 Other | | 1.749 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400613 -409.39439 -409.39439 229.7564 -507.30771 59.799415 1136.7775 -409.39439 0 400700 -409.39812 -409.39812 11.734862 -5.8074902 3.9056535 37.106422 -409.39812 0 400800 -409.39813 -409.39813 -0.53764388 -2.0987339 0.41566524 0.070136968 -409.39813 0 400900 -409.39813 -409.39813 0.18806186 0.71537832 0.19587545 -0.34706818 -409.39813 0 401000 -409.39813 -409.39813 0.071379732 0.36577479 0.7478564 -0.899492 -409.39813 0 401100 -409.39813 -409.39813 0.0036305461 0.030766618 -0.018696055 -0.0011789249 -409.39813 0 401200 -409.39813 -409.39813 -4.3589335e-05 -0.00072182527 -0.00080705697 0.0013981142 -409.39813 0 401300 -409.39813 -409.39813 9.0252617e-10 -5.6238134e-06 7.4547843e-06 -1.8282634e-06 -409.39813 0 401400 -409.39813 -409.39813 5.8937305e-09 7.9674352e-09 4.7047199e-09 5.0090363e-09 -409.39813 0 401500 -409.39813 -409.39813 -5.3599801e-10 -1.3142515e-08 3.9903419e-09 7.5441794e-09 -409.39813 0 401541 -409.39813 -409.39813 9.3036962e-09 1.2654881e-09 1.1577365e-08 1.5068236e-08 -409.39813 0 Loop time of 42.3614 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 = -409.394388483 -409.398128586 -409.398128586 Force two-norm initial, final = 1.10672 1.86813e-11 Force max component initial, final = 0.966644 1.28108e-11 Final line search alpha, max atom move = 1 1.28108e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.468 | 39.468 | 39.468 | 0.0 | 93.17 Neigh | 0.59511 | 0.59511 | 0.59511 | 0.0 | 1.40 Comm | 0.74135 | 0.74135 | 0.74135 | 0.0 | 1.75 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.05 Other | | 1.535 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 401541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401541 -409.26454 -409.26454 250.34902 -576.85692 80.311699 1247.5923 -409.26454 0 401600 -409.26881 -409.26881 -48.429722 -51.863931 45.413612 -138.83885 -409.26881 0 401700 -409.2689 -409.2689 -0.72611963 -4.3887893 -1.0711187 3.2815492 -409.2689 0 401800 -409.2689 -409.2689 -0.34237262 -1.1481692 0.31333977 -0.19228841 -409.2689 0 401900 -409.2689 -409.2689 -0.089715125 0.11114831 -0.19189079 -0.1884029 -409.2689 0 402000 -409.2689 -409.2689 0.023439935 0.028306456 0.032297456 0.0097158916 -409.2689 0 402059 -409.2689 -409.2689 -0.0091710269 -0.0037313137 -0.023859447 7.7679933e-05 -409.2689 0 Loop time of 24.1322 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.264535792 -409.26890373 -409.26890373 Force two-norm initial, final = 1.22129 2.07186e-05 Force max component initial, final = 1.06107 2.02944e-05 Final line search alpha, max atom move = 1 2.02944e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 91.66 Neigh | 0.77755 | 0.77755 | 0.77755 | 0.0 | 3.22 Comm | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.50 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.00 Other | | 0.8722 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402059 -409.13459 -409.13459 253.77838 -600.24954 91.529125 1270.0556 -409.13459 0 402100 -409.13878 -409.13878 10.318716 20.691481 -5.427573 15.692239 -409.13878 0 402200 -409.13899 -409.13899 4.620908 7.8557535 2.7224648 3.2845056 -409.13899 0 402300 -409.139 -409.139 -2.2886757 -3.496544 -4.2109219 0.84143882 -409.139 0 402400 -409.139 -409.139 0.25641578 -0.49047999 -0.20634943 1.4660767 -409.139 0 402500 -409.139 -409.139 -0.030923062 0.00049873108 0.19044817 -0.28371608 -409.139 0 402591 -409.139 -409.139 0.0026008304 -0.018594338 0.0099759922 0.016420837 -409.139 0 Loop time of 24.7691 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 = -409.13458884 -409.138996197 -409.138996197 Force two-norm initial, final = 1.24763 2.30354e-05 Force max component initial, final = 1.0804 1.58257e-05 Final line search alpha, max atom move = 1 1.58257e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.756 | 22.756 | 22.756 | 0.0 | 91.87 Neigh | 0.65682 | 0.65682 | 0.65682 | 0.0 | 2.65 Comm | 0.39223 | 0.39223 | 0.39223 | 0.0 | 1.58 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.00 Other | | 0.9631 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402591 -409.01216 -409.01216 241.96158 -581.11231 94.174454 1212.8226 -409.01216 0 402600 -409.01519 -409.01519 -64.422831 172.18422 -213.67185 -151.78087 -409.01519 0 402700 -409.01608 -409.01608 -3.0272962 -3.8251946 1.6385217 -6.8952156 -409.01608 0 402800 -409.01609 -409.01609 0.36742103 -1.2477355 -1.1080169 3.4580155 -409.01609 0 402900 -409.01609 -409.01609 -0.18340218 -0.1528663 -0.41416458 0.016824356 -409.01609 0 403000 -409.01609 -409.01609 0.0042851925 0.0054969727 0.0083772136 -0.0010186087 -409.01609 0 403096 -409.01609 -409.01609 4.9358435e-05 1.0746722e-05 9.5928693e-05 4.1399891e-05 -409.01609 0 Loop time of 23.4555 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 = -409.012156549 -409.016091882 -409.016091882 Force two-norm initial, final = 1.1941 1.99738e-07 Force max component initial, final = 1.03194 8.16304e-08 Final line search alpha, max atom move = 1 8.16304e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.421 | 21.421 | 21.421 | 0.0 | 91.33 Neigh | 0.78705 | 0.78705 | 0.78705 | 0.0 | 3.36 Comm | 0.41855 | 0.41855 | 0.41855 | 0.0 | 1.78 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.00 Other | | 0.8275 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 403096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403096 -408.90318 -408.90318 217.35244 -527.20248 87.385016 1091.8748 -408.90318 0 403100 -408.90522 -408.90522 227.32842 414.84328 -94.733485 361.87545 -408.90522 0 403200 -408.9063 -408.9063 -19.013602 -53.478725 -10.41715 6.8550704 -408.9063 0 403300 -408.90631 -408.90631 0.1556191 0.78419977 0.72607084 -1.0434133 -408.90631 0 403400 -408.90631 -408.90631 0.073683482 0.092566006 0.46467883 -0.33619439 -408.90631 0 403500 -408.90631 -408.90631 -0.021859386 -0.68591558 0.015726968 0.60461045 -408.90631 0 403600 -408.90631 -408.90631 -0.0049541912 0.026434818 -0.041121359 -0.00017603272 -408.90631 0 403700 -408.90631 -408.90631 -0.00072789373 0.0017440555 -0.0051110929 0.0011833563 -408.90631 0 403800 -408.90631 -408.90631 -3.7587528e-05 -8.3055937e-05 0.00020986363 -0.00023957027 -408.90631 0 403899 -408.90631 -408.90631 -1.7391244e-08 3.6844222e-08 1.3597832e-08 -1.0261579e-07 -408.90631 0 Loop time of 37.1648 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 = -408.903178262 -408.906312385 -408.906312385 Force two-norm initial, final = 1.07619 1.0525e-10 Force max component initial, final = 0.92923 8.73193e-11 Final line search alpha, max atom move = 1 8.73193e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.515 | 34.515 | 34.515 | 0.0 | 92.87 Neigh | 0.76128 | 0.76128 | 0.76128 | 0.0 | 2.05 Comm | 0.57967 | 0.57967 | 0.57967 | 0.0 | 1.56 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.00 Other | | 1.306 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403899 -408.81206 -408.81206 183.76031 -445.5224 76.411134 920.39219 -408.81206 0 403900 -408.81226 -408.81226 -137.33786 -173.77998 -52.612485 -185.62112 -408.81226 0 404000 -408.81425 -408.81425 -1.5092017 19.207524 8.605611 -32.34074 -408.81425 0 404100 -408.81426 -408.81426 0.69731649 0.66643465 1.1639017 0.26161315 -408.81426 0 404200 -408.81426 -408.81426 -0.039408491 -0.032368856 0.14354434 -0.22940095 -408.81426 0 404300 -408.81426 -408.81426 -0.0047630871 -0.017083893 -0.001107275 0.0039019065 -408.81426 0 404400 -408.81426 -408.81426 9.3729801e-05 0.00015374475 -0.00060494188 0.00073238653 -408.81426 0 404500 -408.81426 -408.81426 9.230251e-07 7.1487413e-07 1.2397066e-06 8.1449459e-07 -408.81426 0 404600 -408.81426 -408.81426 2.9276945e-08 -2.7840254e-08 8.4706189e-09 1.0720047e-07 -408.81426 0 404604 -408.81426 -408.81426 -2.2088899e-08 -2.4353061e-08 -2.3173915e-08 -1.8739722e-08 -408.81426 0 Loop time of 32.7253 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 = -408.812057811 -408.81425881 -408.81425881 Force two-norm initial, final = 0.90748 3.50641e-11 Force max component initial, final = 0.783444 2.07367e-11 Final line search alpha, max atom move = 1 2.07367e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.378 | 30.378 | 30.378 | 0.0 | 92.83 Neigh | 0.74534 | 0.74534 | 0.74534 | 0.0 | 2.28 Comm | 0.42718 | 0.42718 | 0.42718 | 0.0 | 1.31 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.01 Other | | 1.172 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 404604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404604 -408.74193 -408.74193 141.63289 -344.7781 59.841632 709.83515 -408.74193 0 404700 -408.74321 -408.74321 -6.758308 -17.777246 4.3943683 -6.8920465 -408.74321 0 404800 -408.74324 -408.74324 -3.2085637 -7.4960243 -1.8210802 -0.30858665 -408.74324 0 404900 -408.74324 -408.74324 -0.73520572 -1.4449721 -0.4534596 -0.30718544 -408.74324 0 405000 -408.74324 -408.74324 -0.011867061 0.040753224 0.0077103436 -0.084064751 -408.74324 0 405100 -408.74324 -408.74324 -3.9996354e-05 0.00034252369 0.00030303487 -0.00076554763 -408.74324 0 405200 -408.74324 -408.74324 -3.1754301e-06 -3.6664772e-06 -2.9151795e-06 -2.9446336e-06 -408.74324 0 405297 -408.74324 -408.74324 8.0446603e-08 2.8807192e-07 -2.5580561e-08 -2.1151551e-08 -408.74324 0 Loop time of 31.9145 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 = -408.741931289 -408.743241226 -408.743241226 Force two-norm initial, final = 0.700403 2.66427e-10 Force max component initial, final = 0.604318 2.45315e-10 Final line search alpha, max atom move = 1 2.45315e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.336 | 29.336 | 29.336 | 0.0 | 91.92 Neigh | 0.78785 | 0.78785 | 0.78785 | 0.0 | 2.47 Comm | 0.61426 | 0.61426 | 0.61426 | 0.0 | 1.92 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.01 Other | | 1.175 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 405297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405297 -408.69492 -408.69492 94.724748 -232.80897 40.443891 476.53932 -408.69492 0 405300 -408.69508 -408.69508 -103.32192 76.365048 -544.67891 158.3481 -408.69508 0 405400 -408.69551 -408.69551 -4.8388332 -3.6211217 -12.623773 1.7283948 -408.69551 0 405500 -408.69551 -408.69551 0.41425642 -0.034349373 1.3868204 -0.10970175 -408.69551 0 405600 -408.69551 -408.69551 -1.4127335 -1.2603582 -2.1377958 -0.84004641 -408.69551 0 405700 -408.69552 -408.69552 0.088366668 0.2181928 0.0043573341 0.042549867 -408.69552 0 405800 -408.69552 -408.69552 -0.0020189515 -0.0010572149 -0.0053124244 0.00031278485 -408.69552 0 405900 -408.69552 -408.69552 2.9276922e-05 2.6966246e-05 2.6643261e-05 3.4221259e-05 -408.69552 0 406000 -408.69552 -408.69552 -2.7633081e-07 -2.2800024e-06 -1.0440546e-07 1.5554155e-06 -408.69552 0 406100 -408.69552 -408.69552 -5.4270511e-08 -6.9855583e-08 -4.37969e-08 -4.915905e-08 -408.69552 0 406136 -408.69552 -408.69552 -2.2045213e-09 1.6935071e-09 -3.7953765e-09 -4.5116945e-09 -408.69552 0 Loop time of 38.2559 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 = -408.694919825 -408.695515028 -408.695515028 Force two-norm initial, final = 0.470854 5.74518e-12 Force max component initial, final = 0.405756 3.84136e-12 Final line search alpha, max atom move = 1 3.84136e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.787 | 35.787 | 35.787 | 0.0 | 93.55 Neigh | 0.48562 | 0.48562 | 0.48562 | 0.0 | 1.27 Comm | 0.54221 | 0.54221 | 0.54221 | 0.0 | 1.42 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 0.00 Other | | 1.439 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 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 : 406136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406136 -408.67229 -408.67229 48.497101 -107.1994 20.716903 231.9738 -408.67229 0 406200 -408.67244 -408.67244 -10.371472 -18.410392 -9.6491595 -3.0548657 -408.67244 0 406300 -408.67244 -408.67244 -0.16694266 -3.1031281 0.86712435 1.7351758 -408.67244 0 406400 -408.67244 -408.67244 1.5165545 0.41801356 0.84710274 3.2845474 -408.67244 0 406500 -408.67244 -408.67244 0.41998761 0.35065696 0.66545315 0.24385271 -408.67244 0 406600 -408.67244 -408.67244 0.0021452252 -0.00068852176 0.0045170258 0.0026071716 -408.67244 0 406687 -408.67244 -408.67244 -4.6198613e-05 -3.4261515e-05 -0.00025606092 0.00015172659 -408.67244 0 Loop time of 25.0974 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 = -408.67228986 -408.672439213 -408.672439213 Force two-norm initial, final = 0.227549 2.5761e-07 Force max component initial, final = 0.197535 2.18052e-07 Final line search alpha, max atom move = 1 2.18052e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.578 | 23.578 | 23.578 | 0.0 | 93.95 Neigh | 0.21394 | 0.21394 | 0.21394 | 0.0 | 0.85 Comm | 0.332 | 0.332 | 0.332 | 0.0 | 1.32 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.09 Other | | 0.9515 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 406687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406687 -408.67465 -408.67465 -2.9171773 13.55286 -1.1040755 -21.200317 -408.67465 0 406700 -408.67466 -408.67466 10.882315 17.977513 -5.9610697 20.630502 -408.67466 0 406800 -408.67467 -408.67467 1.6970665 3.8030366 0.6870459 0.60111706 -408.67467 0 406900 -408.67467 -408.67467 -0.090615909 -1.1507387 1.4922072 -0.61331627 -408.67467 0 407000 -408.67467 -408.67467 0.015710598 -0.093998139 -0.080112946 0.22124288 -408.67467 0 407100 -408.67467 -408.67467 -0.0024272365 -0.0035895416 -0.0023883807 -0.0013037872 -408.67467 0 407200 -408.67467 -408.67467 -2.4671649e-06 -3.1601353e-06 -9.5400294e-07 -3.2873565e-06 -408.67467 0 407300 -408.67467 -408.67467 -1.779171e-07 -1.831591e-07 -2.923286e-07 -5.826361e-08 -408.67467 0 407400 -408.67467 -408.67467 4.1582247e-09 7.5507531e-10 1.8689201e-09 9.8506788e-09 -408.67467 0 407427 -408.67467 -408.67467 -3.6075702e-09 -3.7763945e-09 -3.209236e-09 -3.83708e-09 -408.67467 0 Loop time of 33.32 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.674653275 -408.67466687 -408.67466687 Force two-norm initial, final = 0.029152 7.56247e-12 Force max component initial, final = 0.0180537 3.26759e-12 Final line search alpha, max atom move = 1 3.26759e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.609 | 31.609 | 31.609 | 0.0 | 94.86 Neigh | 0.097314 | 0.097314 | 0.097314 | 0.0 | 0.29 Comm | 0.39423 | 0.39423 | 0.39423 | 0.0 | 1.18 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.11 Other | | 1.181 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 407427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407427 -408.70192 -408.70192 -54.70511 132.1302 -23.935611 -272.30992 -408.70192 0 407500 -408.70212 -408.70212 -2.1052301 -17.57891 -5.1078944 16.371114 -408.70212 0 407600 -408.70213 -408.70213 -0.29675203 -0.34538594 -0.23360599 -0.31126415 -408.70213 0 407700 -408.70213 -408.70213 -0.0032827439 -0.0032698974 0.0039604851 -0.010538819 -408.70213 0 407800 -408.70213 -408.70213 -7.7731836e-05 0.0066182605 -0.0080960087 0.0012445527 -408.70213 0 407857 -408.70213 -408.70213 1.6347484e-05 1.8167302e-05 1.4475474e-05 1.6399678e-05 -408.70213 0 Loop time of 19.8465 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 = -408.7019222 -408.702126484 -408.702126484 Force two-norm initial, final = 0.269066 2.43017e-08 Force max component initial, final = 0.231893 1.54693e-08 Final line search alpha, max atom move = 1 1.54693e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 92.71 Neigh | 0.43211 | 0.43211 | 0.43211 | 0.0 | 2.18 Comm | 0.25214 | 0.25214 | 0.25214 | 0.0 | 1.27 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.00 Other | | 0.7623 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 407857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407857 -408.75338 -408.75338 -98.343897 249.6075 -40.705341 -503.93385 -408.75338 0 407900 -408.75402 -408.75402 -8.3278918 -12.810744 13.660388 -25.833319 -408.75402 0 408000 -408.75406 -408.75406 2.5809674 4.7974154 3.4322391 -0.48675217 -408.75406 0 408100 -408.75407 -408.75407 0.6436892 0.40021892 0.56372045 0.96712825 -408.75407 0 408200 -408.75407 -408.75407 -0.12816503 0.060309524 -0.27206051 -0.17274412 -408.75407 0 408300 -408.75407 -408.75407 0.0063160282 -0.0067586496 0.022238068 0.0034686663 -408.75407 0 408400 -408.75407 -408.75407 1.6703677e-05 4.4335457e-05 -2.3755226e-05 2.95308e-05 -408.75407 0 408500 -408.75407 -408.75407 1.3960471e-06 1.8204505e-05 2.6541622e-05 -4.0557986e-05 -408.75407 0 408566 -408.75407 -408.75407 2.5255825e-07 9.0330894e-06 3.785736e-06 -1.2061151e-05 -408.75407 0 Loop time of 33.7054 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 = -408.753379182 -408.754068544 -408.754068544 Force two-norm initial, final = 0.499145 1.38969e-08 Force max component initial, final = 0.429115 1.0271e-08 Final line search alpha, max atom move = 1 1.0271e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.514 | 30.514 | 30.514 | 0.0 | 90.53 Neigh | 1.5752 | 1.5752 | 1.5752 | 0.0 | 4.67 Comm | 0.3426 | 0.3426 | 0.3426 | 0.0 | 1.02 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.00 Other | | 1.272 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408566 -408.82756 -408.82756 -143.32594 355.29965 -60.662525 -724.61495 -408.82756 0 408600 -408.82886 -408.82886 -13.350383 -93.649808 7.3115309 46.287127 -408.82886 0 408700 -408.82897 -408.82897 6.5223407 12.221912 8.5918276 -1.2467172 -408.82897 0 408800 -408.82898 -408.82898 0.65304294 1.4733678 1.7019012 -1.2161402 -408.82898 0 408900 -408.82898 -408.82898 -1.838555 -3.0874866 -1.6051395 -0.82303898 -408.82898 0 409000 -408.82898 -408.82898 -0.17778723 -0.10681513 -0.066102826 -0.36044373 -408.82898 0 409061 -408.82898 -408.82898 -0.012560248 -0.015151519 -0.011964986 -0.010564239 -408.82898 0 Loop time of 24.1123 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 = -408.827561553 -408.828980962 -408.828980962 Force two-norm initial, final = 0.716022 2.89614e-05 Force max component initial, final = 0.616973 1.28971e-05 Final line search alpha, max atom move = 1 1.28971e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.188 | 21.188 | 21.188 | 0.0 | 87.87 Neigh | 1.6565 | 1.6565 | 1.6565 | 0.0 | 6.87 Comm | 0.39114 | 0.39114 | 0.39114 | 0.0 | 1.62 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.09 Other | | 0.855 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 Neighbor list builds = 148 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 : 409061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409061 -408.92218 -408.92218 -184.35097 438.12624 -74.707343 -916.4718 -408.92218 0 409100 -408.92433 -408.92433 -5.2461929 -2.932358 7.1169258 -19.923146 -408.92433 0 409200 -408.92447 -408.92447 -2.9689736 2.0921026 -3.6087371 -7.3902864 -408.92447 0 409300 -408.92447 -408.92447 -0.11428869 -2.359641 0.5235965 1.4931785 -408.92447 0 409400 -408.92447 -408.92447 -0.50883815 -0.92030508 -0.28837345 -0.31783591 -408.92447 0 409500 -408.92447 -408.92447 -0.37069822 -0.32214011 -0.44257393 -0.34738062 -408.92447 0 409600 -408.92447 -408.92447 -0.24885665 -0.13594219 -0.24065816 -0.36996961 -408.92447 0 409644 -408.92447 -408.92447 0.047857748 0.14020433 0.071849369 -0.068480451 -408.92447 0 Loop time of 27.2242 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 = -408.922175064 -408.924472125 -408.924472125 Force two-norm initial, final = 0.901297 0.00015304 Force max component initial, final = 0.780222 0.000119318 Final line search alpha, max atom move = 1 0.000119318 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.037 | 25.037 | 25.037 | 0.0 | 91.97 Neigh | 0.88941 | 0.88941 | 0.88941 | 0.0 | 3.27 Comm | 0.37488 | 0.37488 | 0.37488 | 0.0 | 1.38 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.08 Other | | 0.9004 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409644 -409.03386 -409.03386 -210.51195 513.2367 -82.201429 -1062.5711 -409.03386 0 409700 -409.03689 -409.03689 3.1522911 27.455243 3.7359219 -21.734291 -409.03689 0 409800 -409.03702 -409.03702 -6.5936687 -10.709345 2.9756008 -12.047262 -409.03702 0 409900 -409.03703 -409.03703 -0.96676439 -1.8487494 -1.411433 0.35988925 -409.03703 0 410000 -409.03703 -409.03703 0.41336035 -0.1869746 0.60173004 0.8253256 -409.03703 0 410100 -409.03703 -409.03703 0.028753778 0.055385867 0.012656043 0.018219424 -409.03703 0 410200 -409.03703 -409.03703 0.00017546543 -0.00035226594 0.00018413321 0.00069452903 -409.03703 0 410300 -409.03703 -409.03703 4.3729605e-05 -9.5749064e-05 0.00019092297 3.601491e-05 -409.03703 0 410400 -409.03703 -409.03703 7.5908688e-07 1.008421e-06 5.5607552e-07 7.1276413e-07 -409.03703 0 410410 -409.03703 -409.03703 5.3171168e-09 2.9880713e-07 -2.0117208e-07 -8.1683699e-08 -409.03703 0 Loop time of 35.8926 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 = -409.03386357 -409.037027914 -409.037027914 Force two-norm initial, final = 1.04703 9.61494e-10 Force max component initial, final = 0.904442 2.54231e-10 Final line search alpha, max atom move = 1 2.54231e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.729 | 32.729 | 32.729 | 0.0 | 91.19 Neigh | 1.2609 | 1.2609 | 1.2609 | 0.0 | 3.51 Comm | 0.62142 | 0.62142 | 0.62142 | 0.0 | 1.73 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.00 Other | | 1.279 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410410 -409.1579 -409.1579 -233.38096 553.0336 -88.559581 -1164.6169 -409.1579 0 410500 -409.16171 -409.16171 -39.312231 -75.754926 -57.403142 15.221375 -409.16171 0 410600 -409.16178 -409.16178 -1.7245915 -5.1589676 -9.9314856 9.9166786 -409.16178 0 410700 -409.16178 -409.16178 0.020470479 -0.2451539 0.2769986 0.029566739 -409.16178 0 410800 -409.16178 -409.16178 -0.73097844 -0.93804491 -0.19659477 -1.0582956 -409.16178 0 410900 -409.16178 -409.16178 -0.0066307964 -0.011559829 0.0015772733 -0.0099098337 -409.16178 0 411000 -409.16178 -409.16178 -8.868368e-07 -3.2017262e-06 -3.506397e-06 4.0476127e-06 -409.16178 0 411100 -409.16178 -409.16178 -7.295235e-09 8.6379129e-09 -1.8769391e-08 -1.1754227e-08 -409.16178 0 411125 -409.16178 -409.16178 -2.1648919e-08 -7.9458777e-09 -1.5252618e-08 -4.1748261e-08 -409.16178 0 Loop time of 34.4337 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.157903662 -409.161784504 -409.161784504 Force two-norm initial, final = 1.14435 4.96016e-11 Force max component initial, final = 0.991104 3.55337e-11 Final line search alpha, max atom move = 1 3.55337e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.787 | 30.787 | 30.787 | 0.0 | 89.41 Neigh | 2.002 | 2.002 | 2.002 | 0.0 | 5.81 Comm | 0.47062 | 0.47062 | 0.47062 | 0.0 | 1.37 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.00 Other | | 1.172 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 178 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 : 411125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411125 -409.28806 -409.28806 -241.74596 560.3192 -82.604299 -1202.9528 -409.28806 0 411200 -409.29221 -409.29221 -62.49396 -149.04409 -72.64591 34.208115 -409.29221 0 411300 -409.2923 -409.2923 -0.17891069 -0.17147875 -0.098424091 -0.26682923 -409.2923 0 411400 -409.29231 -409.29231 -0.15755087 -0.27416084 -0.45416033 0.25566855 -409.29231 0 411500 -409.29231 -409.29231 0.10452831 0.11445537 0.14152522 0.05760435 -409.29231 0 411600 -409.29231 -409.29231 0.00018495452 -0.0003400995 0.00061119024 0.00028377283 -409.29231 0 411700 -409.29231 -409.29231 -9.6622801e-08 1.1036181e-07 3.3214121e-07 -7.3237143e-07 -409.29231 0 411778 -409.29231 -409.29231 -2.8048983e-08 4.782722e-08 -1.4089114e-07 8.9169736e-09 -409.29231 0 Loop time of 30.4418 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.288061959 -409.292306119 -409.292306119 Force two-norm initial, final = 1.17821 1.30822e-10 Force max component initial, final = 1.02351 1.19862e-10 Final line search alpha, max atom move = 1 1.19862e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.923 | 27.923 | 27.923 | 0.0 | 91.73 Neigh | 0.94778 | 0.94778 | 0.94778 | 0.0 | 3.11 Comm | 0.35864 | 0.35864 | 0.35864 | 0.0 | 1.18 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.00 Other | | 1.21 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411778 -409.41647 -409.41647 -235.45704 533.62028 -72.687528 -1167.3039 -409.41647 0 411800 -409.41995 -409.41995 -18.030078 252.61285 -116.3274 -190.37568 -409.41995 0 411900 -409.42057 -409.42057 43.930005 42.467933 19.527102 69.794978 -409.42057 0 412000 -409.42058 -409.42058 -6.0763607 -7.6641545 -11.190405 0.62547747 -409.42058 0 412100 -409.42058 -409.42058 0.1170398 0.082131547 -0.017625432 0.28661329 -409.42058 0 412200 -409.42058 -409.42058 -0.00046651326 3.9642949e-05 -0.00045861018 -0.00098057256 -409.42058 0 412300 -409.42058 -409.42058 -2.8828985e-05 -4.8330981e-06 -5.5703998e-05 -2.5949857e-05 -409.42058 0 412400 -409.42058 -409.42058 9.0422837e-10 1.0220609e-08 2.1009283e-08 -2.8517208e-08 -409.42058 0 412500 -409.42058 -409.42058 2.3378792e-09 3.5730785e-09 3.5538933e-09 -1.1333423e-10 -409.42058 0 412583 -409.42058 -409.42058 -4.170011e-10 -1.2903525e-09 -1.0930404e-09 1.1323895e-09 -409.42058 0 Loop time of 37.4183 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 = -409.416471786 -409.420582508 -409.420582508 Force two-norm initial, final = 1.14014 2.79022e-12 Force max component initial, final = 0.99296 1.09708e-12 Final line search alpha, max atom move = 1 1.09708e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.729 | 34.729 | 34.729 | 0.0 | 92.81 Neigh | 0.95565 | 0.95565 | 0.95565 | 0.0 | 2.55 Comm | 0.42359 | 0.42359 | 0.42359 | 0.0 | 1.13 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0018132 | 0.0018132 | 0.0018132 | 0.0 | 0.00 Other | | 1.308 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412583 -409.53395 -409.53395 -213.99419 463.70738 -51.027116 -1054.6628 -409.53395 0 412600 -409.5367 -409.5367 -16.1543 86.997581 -258.89067 123.43019 -409.5367 0 412700 -409.53735 -409.53735 -0.14549763 2.7557237 5.0193495 -8.2115661 -409.53735 0 412800 -409.53737 -409.53737 -0.89729077 -0.89096681 -0.86938362 -0.93152189 -409.53737 0 412900 -409.53738 -409.53738 -1.1005912 -0.96695871 -1.1266558 -1.208159 -409.53738 0 413000 -409.53738 -409.53738 0.010216191 0.11000229 -0.014653953 -0.064699769 -409.53738 0 413100 -409.53738 -409.53738 -0.00067803308 0.00060869148 0.0010551926 -0.0036979833 -409.53738 0 413200 -409.53738 -409.53738 0.00016915594 0.00022286512 0.00010537015 0.00017923256 -409.53738 0 413300 -409.53738 -409.53738 -5.5383101e-06 -5.5749193e-06 -5.5363844e-06 -5.5036265e-06 -409.53738 0 413400 -409.53738 -409.53738 3.3240659e-09 -3.6366516e-08 -9.3146791e-08 1.394855e-07 -409.53738 0 413419 -409.53738 -409.53738 -6.0897614e-10 -4.0535815e-08 9.1276898e-09 2.9581197e-08 -409.53738 0 Loop time of 38.757 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 = -409.533949031 -409.537375564 -409.537375564 Force two-norm initial, final = 1.02382 4.80201e-11 Force max component initial, final = 0.896956 3.44588e-11 Final line search alpha, max atom move = 1 3.44588e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.979 | 35.979 | 35.979 | 0.0 | 92.83 Neigh | 0.98 | 0.98 | 0.98 | 0.0 | 2.53 Comm | 0.46665 | 0.46665 | 0.46665 | 0.0 | 1.20 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.06 Other | | 1.308 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 413419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413419 -409.63068 -409.63068 -177.96848 349.04285 -18.444443 -864.50384 -409.63068 0 413500 -409.63295 -409.63295 16.051838 18.169942 4.0614347 25.924136 -409.63295 0 413600 -409.633 -409.633 5.9241795 4.5618414 3.3498438 9.8608532 -409.633 0 413700 -409.633 -409.633 -0.3485512 0.81480702 -0.97496772 -0.8854929 -409.633 0 413800 -409.633 -409.633 -0.0061881197 0.15582932 0.18086753 -0.3552612 -409.633 0 413900 -409.633 -409.633 -0.0084728505 -0.016377732 -0.00097894126 -0.0080618785 -409.633 0 414000 -409.633 -409.633 0.00065564602 0.0028883208 -0.0014557026 0.00053431991 -409.633 0 414100 -409.633 -409.633 0.00065500027 0.0001484706 0.001218546 0.00059798422 -409.633 0 414200 -409.633 -409.633 1.2574288e-08 -1.0525467e-07 -2.2356169e-08 1.653337e-07 -409.633 0 414300 -409.633 -409.633 1.1467776e-09 1.3932458e-10 4.0130666e-09 -7.1205844e-10 -409.633 0 414400 -409.633 -409.633 -1.0610127e-08 -1.48388e-08 -7.6033328e-09 -9.388248e-09 -409.633 0 414440 -409.633 -409.633 8.1181616e-09 1.5570105e-08 6.5895481e-09 2.1948319e-09 -409.633 0 Loop time of 46.9284 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630682047 -409.633004079 -409.633004079 Force two-norm initial, final = 0.828834 1.54417e-11 Force max component initial, final = 0.735097 1.32346e-11 Final line search alpha, max atom move = 1 1.32346e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.695 | 43.695 | 43.695 | 0.0 | 93.11 Neigh | 0.9035 | 0.9035 | 0.9035 | 0.0 | 1.93 Comm | 0.50839 | 0.50839 | 0.50839 | 0.0 | 1.08 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0023146 | 0.0023146 | 0.0023146 | 0.0 | 0.00 Other | | 1.819 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 414440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414440 -409.69747 -409.69747 -120.62871 203.6167 23.176048 -588.67887 -409.69747 0 414500 -409.69851 -409.69851 -17.640352 -26.428307 23.419704 -49.912453 -409.69851 0 414600 -409.69857 -409.69857 -2.8215284 -3.3647484 0.89947529 -5.9993121 -409.69857 0 414700 -409.69857 -409.69857 -4.0046656 -5.0814626 -2.5546318 -4.3779025 -409.69857 0 414800 -409.69858 -409.69858 -0.8657026 -4.8218031 -7.8200814 10.044777 -409.69858 0 414900 -409.69858 -409.69858 -0.064816865 0.016466417 -0.13989352 -0.071023497 -409.69858 0 415000 -409.69858 -409.69858 0.0012663735 0.0053158589 -0.0032526164 0.0017358781 -409.69858 0 415003 -409.69858 -409.69858 0.0011625225 0.0016828352 0.0013044799 0.00050025226 -409.69858 0 Loop time of 26.3706 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 = -409.697469122 -409.698577539 -409.698577539 Force two-norm initial, final = 0.55573 2.31734e-06 Force max component initial, final = 0.500487 1.43039e-06 Final line search alpha, max atom move = 1 1.43039e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.087 | 24.087 | 24.087 | 0.0 | 91.34 Neigh | 0.95522 | 0.95522 | 0.95522 | 0.0 | 3.62 Comm | 0.42944 | 0.42944 | 0.42944 | 0.0 | 1.63 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.00 Other | | 0.8972 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 415003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415003 -409.72761 -409.72761 -54.487706 27.983087 72.539402 -263.98561 -409.72761 0 415100 -409.72785 -409.72785 7.7544155 6.2735595 7.4084152 9.5812719 -409.72785 0 415200 -409.72785 -409.72785 -0.064442553 -0.38423295 -1.3531539 1.5440592 -409.72785 0 415300 -409.72785 -409.72785 -0.68411121 -1.0693733 -0.92433721 -0.058623124 -409.72785 0 415400 -409.72785 -409.72785 -0.015744958 0.036033797 0.11189995 -0.19516862 -409.72785 0 415500 -409.72785 -409.72785 0.015779665 0.01828654 0.023992873 0.0050595821 -409.72785 0 415600 -409.72785 -409.72785 0.0018235112 0.0017508385 0.0026892067 0.0010304885 -409.72785 0 415654 -409.72785 -409.72785 -0.00059767971 -0.00075503931 -0.00059165686 -0.00044634295 -409.72785 0 Loop time of 29.78 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 = -409.727607923 -409.727850996 -409.727850996 Force two-norm initial, final = 0.246893 9.03789e-07 Force max component initial, final = 0.224415 6.41816e-07 Final line search alpha, max atom move = 1 6.41816e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.967 | 27.967 | 27.967 | 0.0 | 93.91 Neigh | 0.34254 | 0.34254 | 0.34254 | 0.0 | 1.15 Comm | 0.41656 | 0.41656 | 0.41656 | 0.0 | 1.40 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.07 Other | | 1.032 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415654 -409.71849 -409.71849 18.240167 -154.82338 120.05088 89.493 -409.71849 0 415700 -409.71855 -409.71855 -1.6915609 -2.6406281 -3.8457498 1.4116954 -409.71855 0 415800 -409.71855 -409.71855 -2.6176461 -4.413458 -4.1510617 0.71158144 -409.71855 0 415900 -409.71855 -409.71855 -0.82158353 -2.8545651 -0.74534591 1.1351604 -409.71855 0 416000 -409.71855 -409.71855 0.14359516 -0.11307409 0.30211494 0.24174462 -409.71855 0 416100 -409.71855 -409.71855 -0.15082248 -0.11144414 -0.18232092 -0.15870238 -409.71855 0 416167 -409.71855 -409.71855 0.0042235038 0.011617285 0.0057094532 -0.0046562265 -409.71855 0 Loop time of 23.1771 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 = -409.718487329 -409.718550721 -409.718550721 Force two-norm initial, final = 0.186855 1.2183e-05 Force max component initial, final = 0.13161 9.87646e-06 Final line search alpha, max atom move = 1 9.87646e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.866 | 21.866 | 21.866 | 0.0 | 94.34 Neigh | 0.09689 | 0.09689 | 0.09689 | 0.0 | 0.42 Comm | 0.34254 | 0.34254 | 0.34254 | 0.0 | 1.48 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.00 Other | | 0.87 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 416167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416167 -409.67242 -409.67242 81.769061 -331.68647 160.57182 416.42184 -409.67242 0 416200 -409.67297 -409.67297 3.9740139 16.783521 -1.6579141 -3.2035655 -409.67297 0 416300 -409.67301 -409.67301 -1.1934724 -4.0209685 5.6222582 -5.1817068 -409.67301 0 416400 -409.67301 -409.67301 -0.16026287 0.17642727 -0.17365628 -0.48355959 -409.67301 0 416500 -409.67301 -409.67301 0.0097668771 -0.16935288 0.17010086 0.028552657 -409.67301 0 416600 -409.67301 -409.67301 -0.044586687 -0.13639752 -0.091593654 0.094231113 -409.67301 0 416700 -409.67301 -409.67301 0.00057496154 0.064140438 -0.016107423 -0.046308131 -409.67301 0 416800 -409.67301 -409.67301 -0.051128494 -0.077095294 -0.048758605 -0.027531583 -409.67301 0 416847 -409.67301 -409.67301 0.0069060061 0.0062037231 0.0052043526 0.0093099425 -409.67301 0 Loop time of 31.153 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 = -409.672415205 -409.673008083 -409.673008083 Force two-norm initial, final = 0.488101 1.60311e-05 Force max component initial, final = 0.353991 7.91353e-06 Final line search alpha, max atom move = 1 7.91353e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.247 | 29.247 | 29.247 | 0.0 | 93.88 Neigh | 0.36054 | 0.36054 | 0.36054 | 0.0 | 1.16 Comm | 0.387 | 0.387 | 0.387 | 0.0 | 1.24 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.07 Other | | 1.136 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 416847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416847 -409.59604 -409.59604 144.69011 -470.09837 195.93486 708.23383 -409.59604 0 416900 -409.59755 -409.59755 4.1831281 53.144055 -31.596296 -8.998375 -409.59755 0 417000 -409.5976 -409.5976 4.1040299 2.9357299 5.3727777 4.003582 -409.5976 0 417100 -409.5976 -409.5976 0.88878858 0.48420625 0.99124224 1.1909173 -409.5976 0 417200 -409.5976 -409.5976 -0.19577612 1.7698446 -1.8934008 -0.46377213 -409.5976 0 417300 -409.5976 -409.5976 -0.053121663 -0.022348879 -0.037771678 -0.099244432 -409.5976 0 417400 -409.5976 -409.5976 0.024355777 0.064288428 0.0076572864 0.0011216161 -409.5976 0 417500 -409.5976 -409.5976 -0.0012482712 0.0051577679 -0.0023402125 -0.0065623689 -409.5976 0 417600 -409.5976 -409.5976 0.00046453879 0.00023715791 0.00015494959 0.0010015089 -409.5976 0 417700 -409.5976 -409.5976 3.3185659e-08 -1.4201068e-08 2.6765085e-08 8.6992961e-08 -409.5976 0 417730 -409.5976 -409.5976 1.9477331e-08 6.848265e-09 9.1319962e-09 4.2451733e-08 -409.5976 0 Loop time of 40.6348 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.59604361 -409.597597169 -409.597597169 Force two-norm initial, final = 0.767996 3.94056e-11 Force max component initial, final = 0.602092 3.6085e-11 Final line search alpha, max atom move = 1 3.6085e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.882 | 37.882 | 37.882 | 0.0 | 93.23 Neigh | 0.66105 | 0.66105 | 0.66105 | 0.0 | 1.63 Comm | 0.43168 | 0.43168 | 0.43168 | 0.0 | 1.06 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.05 Modify | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.00 Other | | 1.637 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 417730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417730 -409.4987 -409.4987 183.84063 -570.63456 213.95823 908.19822 -409.4987 0 417800 -409.50116 -409.50116 16.07049 28.496842 12.733997 6.9806296 -409.50116 0 417900 -409.50119 -409.50119 -0.85242817 -0.91411346 -1.0057115 -0.63745956 -409.50119 0 418000 -409.50119 -409.50119 -1.3971911 -1.0650862 -2.080323 -1.0461642 -409.50119 0 418100 -409.50119 -409.50119 -0.34862102 -0.39323669 0.69813579 -1.3507621 -409.50119 0 418200 -409.50119 -409.50119 0.0036634573 -0.0053820221 0.10618075 -0.08980836 -409.50119 0 418300 -409.50119 -409.50119 0.0011748129 0.0019323087 0.0036484667 -0.0020563367 -409.50119 0 418355 -409.50119 -409.50119 -0.00018017093 -0.0013176461 -0.0003032259 0.0010803592 -409.50119 0 Loop time of 28.7673 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498704641 -409.501190815 -409.501190815 Force two-norm initial, final = 0.96445 2.3225e-06 Force max component initial, final = 0.772176 1.12081e-06 Final line search alpha, max atom move = 1 1.12081e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 93.15 Neigh | 0.56869 | 0.56869 | 0.56869 | 0.0 | 1.98 Comm | 0.31864 | 0.31864 | 0.31864 | 0.0 | 1.11 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.01 Other | | 1.083 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418355 -409.431 -409.431 134.71319 -9.066883 -236.50193 649.70839 -409.431 0 418400 -409.43215 -409.43215 -12.900363 -15.120426 0.65572257 -24.236385 -409.43215 0 418500 -409.43221 -409.43221 -1.6335235 -4.393064 -1.2887615 0.78125492 -409.43221 0 418600 -409.43221 -409.43221 -1.9097185 -2.0009948 -0.67825656 -3.049904 -409.43221 0 418700 -409.43221 -409.43221 0.0089580099 -0.097755012 -0.04721402 0.17184306 -409.43221 0 418800 -409.43221 -409.43221 0.00012556504 0.00012493287 0.00046035239 -0.00020859013 -409.43221 0 418900 -409.43221 -409.43221 -3.0844556e-05 -4.1872469e-05 -6.7499476e-06 -4.3911252e-05 -409.43221 0 419000 -409.43221 -409.43221 1.5954587e-07 -2.7525362e-06 1.6370837e-06 1.59409e-06 -409.43221 0 419089 -409.43221 -409.43221 1.5660749e-10 2.0858434e-08 1.3857158e-09 -2.1774327e-08 -409.43221 0 Loop time of 33.9149 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.431000751 -409.43221214 -409.43221214 Force two-norm initial, final = 0.615134 2.83767e-11 Force max component initial, final = 0.552482 1.8514e-11 Final line search alpha, max atom move = 1 1.8514e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.52 | 31.52 | 31.52 | 0.0 | 92.94 Neigh | 0.5928 | 0.5928 | 0.5928 | 0.0 | 1.75 Comm | 0.43484 | 0.43484 | 0.43484 | 0.0 | 1.28 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.06 Other | | 1.345 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 419089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419089 -409.31115 -409.31115 227.36094 -610.58998 164.40332 1128.2695 -409.31115 0 419100 -409.31396 -409.31396 -35.127086 -74.794351 0.58703442 -31.173942 -409.31396 0 419200 -409.31478 -409.31478 -5.2536798 -3.7014993 -11.362937 -0.69660356 -409.31478 0 419300 -409.31478 -409.31478 0.41618018 -0.5301772 -0.16650487 1.9452226 -409.31478 0 419400 -409.31478 -409.31478 0.0011250915 -0.17034545 0.00043635704 0.17328437 -409.31478 0 419482 -409.31478 -409.31478 0.03650786 0.068843143 0.070994034 -0.030313597 -409.31478 0 Loop time of 18.3904 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.311153691 -409.314782323 -409.314782323 Force two-norm initial, final = 1.14391 9.65868e-05 Force max component initial, final = 0.959535 6.03799e-05 Final line search alpha, max atom move = 1 6.03799e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 91.48 Neigh | 0.61111 | 0.61111 | 0.61111 | 0.0 | 3.32 Comm | 0.32069 | 0.32069 | 0.32069 | 0.0 | 1.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.00 Other | | 0.6347 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 419482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419482 -409.19386 -409.19386 228.29081 -614.51651 161.72924 1137.6597 -409.19386 0 419500 -409.19694 -409.19694 -38.131518 -33.550721 -51.71576 -29.128072 -409.19694 0 419600 -409.19746 -409.19746 1.4968764 -3.2515276 -0.2808032 8.0229601 -409.19746 0 419700 -409.19746 -409.19746 0.5969259 -0.011360331 0.52873456 1.2734035 -409.19746 0 419800 -409.19746 -409.19746 -0.21964026 -0.16664139 -0.13963005 -0.35264936 -409.19746 0 419900 -409.19746 -409.19746 0.001737813 0.0038126264 -0.00048672971 0.0018875424 -409.19746 0 420000 -409.19746 -409.19746 -8.3127234e-06 -5.698394e-06 -5.3028192e-06 -1.3936957e-05 -409.19746 0 420100 -409.19746 -409.19746 -4.1370311e-10 1.3291049e-07 -2.1945669e-07 8.5305087e-08 -409.19746 0 420149 -409.19746 -409.19746 -9.8585597e-10 2.7566436e-09 -5.8172251e-09 1.0301359e-10 -409.19746 0 Loop time of 30.8814 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.193857968 -409.197461212 -409.197461212 Force two-norm initial, final = 1.15219 6.48533e-12 Force max component initial, final = 0.967703 4.94849e-12 Final line search alpha, max atom move = 1 4.94849e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.612 | 28.612 | 28.612 | 0.0 | 92.65 Neigh | 0.69071 | 0.69071 | 0.69071 | 0.0 | 2.24 Comm | 0.43756 | 0.43756 | 0.43756 | 0.0 | 1.42 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.00 Other | | 1.139 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 420149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420149 -409.08461 -409.08461 215.80028 -576.44826 150.06984 1073.7792 -409.08461 0 420200 -409.08767 -409.08767 -1.9049104 -3.6701398 20.745857 -22.790448 -409.08767 0 420300 -409.08774 -409.08774 -4.3746227 -6.9765323 -3.7849552 -2.3623805 -409.08774 0 420400 -409.08774 -409.08774 3.0421403 3.8504796 1.6487049 3.6272362 -409.08774 0 420500 -409.08774 -409.08774 -0.4967095 -0.66585291 -0.38565317 -0.43862242 -409.08774 0 420600 -409.08774 -409.08774 0.0058500646 -0.028071647 0.12923815 -0.08361631 -409.08774 0 420700 -409.08774 -409.08774 0.0024281827 0.003302477 0.001325351 0.0026567201 -409.08774 0 420800 -409.08774 -409.08774 -2.2948876e-05 -4.5494392e-05 -9.854812e-06 -1.3497425e-05 -409.08774 0 420801 -409.08774 -409.08774 -1.1911195e-05 2.3244541e-05 4.4511541e-05 -0.00010348967 -409.08774 0 Loop time of 30.5445 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.084605104 -409.087744964 -409.087744964 Force two-norm initial, final = 1.08541 9.96723e-08 Force max component initial, final = 0.913543 8.80343e-08 Final line search alpha, max atom move = 1 8.80343e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 91.79 Neigh | 0.98558 | 0.98558 | 0.98558 | 0.0 | 3.23 Comm | 0.45356 | 0.45356 | 0.45356 | 0.0 | 1.48 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.00 Other | | 1.066 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 420801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420801 -408.98913 -408.98913 189.66166 -506.79121 128.86341 946.91279 -408.98913 0 420900 -408.99153 -408.99153 -4.7246556 -9.6072937 4.6984819 -9.265155 -408.99153 0 421000 -408.99153 -408.99153 -2.3702994 -4.7211867 -1.4161901 -0.97352146 -408.99153 0 421100 -408.99153 -408.99153 -0.044082893 -0.013075097 0.17304565 -0.29221923 -408.99153 0 421200 -408.99153 -408.99153 -0.001814722 0.00065768231 -0.0055912929 -0.00051055551 -408.99153 0 421300 -408.99153 -408.99153 0.00014768608 0.00014761319 0.00014946802 0.00014597702 -408.99153 0 421400 -408.99153 -408.99153 4.3781741e-06 -7.0214812e-06 7.2282749e-06 1.2927729e-05 -408.99153 0 421500 -408.99153 -408.99153 5.2325342e-07 1.1111918e-07 4.8597447e-07 9.7266661e-07 -408.99153 0 421530 -408.99153 -408.99153 -1.4657469e-08 -1.7936664e-08 -1.176009e-08 -1.4275655e-08 -408.99153 0 Loop time of 33.6197 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 = -408.989129224 -408.991534348 -408.991534348 Force two-norm initial, final = 0.955965 3.26622e-11 Force max component initial, final = 0.80576 1.52687e-11 Final line search alpha, max atom move = 1 1.52687e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.244 | 31.244 | 31.244 | 0.0 | 92.93 Neigh | 0.73601 | 0.73601 | 0.73601 | 0.0 | 2.19 Comm | 0.57723 | 0.57723 | 0.57723 | 0.0 | 1.72 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.07 Other | | 1.04 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421530 -408.91167 -408.91167 154.59042 -412.83861 103.54743 773.06244 -408.91167 0 421600 -408.91324 -408.91324 6.5280193 7.075452 21.515522 -9.0069165 -408.91324 0 421700 -408.91325 -408.91325 0.0043129221 0.063376372 -0.0093269009 -0.041110705 -408.91325 0 421800 -408.91325 -408.91325 -0.50230251 -0.87087636 -0.65379851 0.017767346 -408.91325 0 421900 -408.91325 -408.91325 -0.0084973006 -0.042408597 0.0027368045 0.014179891 -408.91325 0 421914 -408.91325 -408.91325 0.0010186932 0.0055547754 0.013723751 -0.016222447 -408.91325 0 Loop time of 17.9643 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.911665438 -408.913254116 -408.913254116 Force two-norm initial, final = 0.779802 1.88828e-05 Force max component initial, final = 0.657936 1.38053e-05 Final line search alpha, max atom move = 1 1.38053e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 92.58 Neigh | 0.4784 | 0.4784 | 0.4784 | 0.0 | 2.66 Comm | 0.24066 | 0.24066 | 0.24066 | 0.0 | 1.34 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.00 Other | | 0.6127 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 421914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421914 -408.85518 -408.85518 113.30946 -300.09107 76.091155 563.92829 -408.85518 0 422000 -408.85603 -408.85603 -29.038917 -30.949885 -30.056032 -26.110834 -408.85603 0 422100 -408.85603 -408.85603 1.8850588 0.59512519 0.42274562 4.6373057 -408.85603 0 422200 -408.85603 -408.85603 -0.15844969 0.44821727 -2.0108055 1.0872391 -408.85603 0 422300 -408.85603 -408.85603 -0.15522954 -0.2661269 -0.34174029 0.14217856 -408.85603 0 422400 -408.85603 -408.85603 -0.054189148 -0.077841331 -0.075046215 -0.0096798975 -408.85603 0 422500 -408.85603 -408.85603 -0.0045622041 -0.0066973654 0.001329991 -0.0083192379 -408.85603 0 422600 -408.85603 -408.85603 -0.00016719453 0.00036207774 0.0001602234 -0.0010238847 -408.85603 0 422700 -408.85603 -408.85603 -2.3273892e-08 -1.0565325e-07 -1.5062713e-07 1.864587e-07 -408.85603 0 422800 -408.85603 -408.85603 2.4901864e-08 6.2052661e-09 5.4468897e-08 1.403143e-08 -408.85603 0 422820 -408.85603 -408.85603 -2.9923073e-09 -5.1326901e-09 4.5877947e-09 -8.4320263e-09 -408.85603 0 Loop time of 41.6277 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.855183728 -408.856033245 -408.856033245 Force two-norm initial, final = 0.568634 1.55649e-11 Force max component initial, final = 0.480014 7.17687e-12 Final line search alpha, max atom move = 1 7.17687e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.582 | 38.582 | 38.582 | 0.0 | 92.68 Neigh | 0.72882 | 0.72882 | 0.72882 | 0.0 | 1.75 Comm | 0.68097 | 0.68097 | 0.68097 | 0.0 | 1.64 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.00 Other | | 1.634 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 422820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422820 -408.82159 -408.82159 69.7627 -175.40202 45.927278 338.76284 -408.82159 0 422900 -408.8219 -408.8219 3.1841203 7.4778441 -7.640551 9.7150678 -408.8219 0 423000 -408.8219 -408.8219 -0.19448074 -2.2729817 1.3384612 0.35107825 -408.8219 0 423100 -408.8219 -408.8219 -0.041410023 -0.2263935 0.055180617 0.046982811 -408.8219 0 423200 -408.8219 -408.8219 -0.022976481 0.0029795264 -0.04521975 -0.02668922 -408.8219 0 423300 -408.8219 -408.8219 -6.0404101e-06 -4.8141828e-05 -7.1447507e-05 0.0001014681 -408.8219 0 423400 -408.8219 -408.8219 -1.5633028e-08 -2.2940542e-07 3.9013287e-09 1.7860501e-07 -408.8219 0 423405 -408.8219 -408.8219 9.9717688e-08 -3.9953594e-08 3.8500285e-07 -4.5896194e-08 -408.8219 0 Loop time of 26.8482 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 = -408.821594229 -408.821904276 -408.821904276 Force two-norm initial, final = 0.339837 3.51921e-10 Force max component initial, final = 0.288384 3.27757e-10 Final line search alpha, max atom move = 1 3.27757e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 94.58 Neigh | 0.30428 | 0.30428 | 0.30428 | 0.0 | 1.13 Comm | 0.45667 | 0.45667 | 0.45667 | 0.0 | 1.70 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.00 Other | | 0.6922 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 423405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423405 -408.81196 -408.81196 21.861431 -48.976827 14.625586 99.935535 -408.81196 0 423500 -408.812 -408.812 -1.1020116 1.2731267 -2.4637916 -2.1153699 -408.812 0 423600 -408.812 -408.812 -0.53442609 -0.40240462 -1.3329004 0.13202677 -408.812 0 423700 -408.812 -408.812 -0.27078889 0.36397852 -0.32941024 -0.84693495 -408.812 0 423800 -408.812 -408.812 -0.3979285 -1.1491388 -0.48319651 0.43854979 -408.812 0 423900 -408.812 -408.812 -0.014880025 -0.017509991 -0.0036000508 -0.023530033 -408.812 0 424000 -408.812 -408.812 -3.6203207e-05 5.5181374e-06 0.0001206577 -0.00023478546 -408.812 0 424100 -408.812 -408.812 -1.4924343e-05 -4.4293552e-05 2.3590077e-05 -2.4069555e-05 -408.812 0 424200 -408.812 -408.812 -5.6288434e-09 -2.7154765e-08 -6.5058433e-10 1.0918819e-08 -408.812 0 424209 -408.812 -408.812 2.3004304e-08 -9.6836619e-08 1.707115e-09 1.6414242e-07 -408.812 0 Loop time of 36.5608 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.81196145 -408.811998156 -408.811998156 Force two-norm initial, final = 0.100685 1.67218e-10 Force max component initial, final = 0.0850791 1.3974e-10 Final line search alpha, max atom move = 1 1.3974e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.653 | 34.653 | 34.653 | 0.0 | 94.78 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.28 Comm | 0.4556 | 0.4556 | 0.4556 | 0.0 | 1.25 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.00 Other | | 1.348 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424209 -408.82658 -408.82658 -29.31135 77.540747 -20.048709 -145.42609 -408.82658 0 424300 -408.82664 -408.82664 0.69586283 2.4891618 0.11982418 -0.52139751 -408.82664 0 424400 -408.82665 -408.82665 1.1201695 0.9206317 0.80369661 1.6361803 -408.82665 0 424500 -408.82665 -408.82665 0.5099962 0.71880713 0.26098226 0.55019921 -408.82665 0 424600 -408.82665 -408.82665 0.19127885 -0.26030068 0.39869107 0.43544616 -408.82665 0 424700 -408.82665 -408.82665 -0.0043770424 -0.019618031 -0.008771692 0.015258596 -408.82665 0 424768 -408.82665 -408.82665 -0.00062374364 -0.0031310463 -0.00044793749 0.0017077529 -408.82665 0 Loop time of 25.5546 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 = -408.826578879 -408.82664595 -408.82664595 Force two-norm initial, final = 0.147605 3.1859e-06 Force max component initial, final = 0.123809 2.66548e-06 Final line search alpha, max atom move = 1 2.66548e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.918 | 23.918 | 23.918 | 0.0 | 93.60 Neigh | 0.32436 | 0.32436 | 0.32436 | 0.0 | 1.27 Comm | 0.41159 | 0.41159 | 0.41159 | 0.0 | 1.61 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.8993 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424768 -408.86496 -408.86496 -73.640035 201.15317 -48.48447 -373.5888 -408.86496 0 424800 -408.86533 -408.86533 -0.0046050059 4.4371038 1.1354706 -5.5863894 -408.86533 0 424900 -408.86535 -408.86535 0.022901848 0.15641288 0.13758645 -0.22529378 -408.86535 0 425000 -408.86535 -408.86535 0.014982802 -0.02999804 0.04757988 0.027366566 -408.86535 0 425033 -408.86535 -408.86535 0.0001916846 -0.010201286 0.0052489727 0.0055273675 -408.86535 0 Loop time of 12.292 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.864964976 -408.865354195 -408.865354195 Force two-norm initial, final = 0.377711 1.29017e-05 Force max component initial, final = 0.318048 8.6834e-06 Final line search alpha, max atom move = 1 8.6834e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.425 | 11.425 | 11.425 | 0.0 | 92.95 Neigh | 0.23492 | 0.23492 | 0.23492 | 0.0 | 1.91 Comm | 0.14432 | 0.14432 | 0.14432 | 0.0 | 1.17 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.00 Other | | 0.4867 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 Neighbor list builds = 22 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 : 425033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425033 -408.92591 -408.92591 -117.48117 317.57977 -79.910832 -590.11246 -408.92591 0 425100 -408.92684 -408.92684 -17.326631 -34.07023 -41.476741 23.567079 -408.92684 0 425200 -408.92687 -408.92687 -3.0176694 -2.4666709 -2.4878639 -4.0984733 -408.92687 0 425300 -408.92687 -408.92687 1.3155296 0.490095 1.4457474 2.0107465 -408.92687 0 425400 -408.92687 -408.92687 -0.34503326 -0.76512784 0.15686863 -0.42684057 -408.92687 0 425464 -408.92687 -408.92687 -0.006004297 -0.028584021 0.0029014211 0.0076697085 -408.92687 0 Loop time of 20.0197 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 = -408.925908298 -408.926869331 -408.926869331 Force two-norm initial, final = 0.596344 6.06894e-05 Force max component initial, final = 0.502347 2.4327e-05 Final line search alpha, max atom move = 1 2.4327e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 91.33 Neigh | 0.52407 | 0.52407 | 0.52407 | 0.0 | 2.62 Comm | 0.2911 | 0.2911 | 0.2911 | 0.0 | 1.45 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.00 Other | | 0.9195 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425464 -409.00724 -409.00724 -154.25248 417.69947 -100.69954 -779.75736 -409.00724 0 425500 -409.00885 -409.00885 12.969288 0.12190955 50.417857 -11.631901 -409.00885 0 425600 -409.00893 -409.00893 -2.2216287 -0.69026096 -4.8988635 -1.0757616 -409.00893 0 425700 -409.00893 -409.00893 0.76097317 1.0139848 1.7279646 -0.45902989 -409.00893 0 425800 -409.00893 -409.00893 1.0552146 1.2654374 1.3972201 0.50298636 -409.00893 0 425900 -409.00893 -409.00893 0.061326072 0.099592766 0.15018585 -0.065800403 -409.00893 0 426000 -409.00893 -409.00893 -0.001455063 -0.0092183977 0.0023274905 0.0025257183 -409.00893 0 426100 -409.00893 -409.00893 3.0508798e-05 0.0013565672 -0.0010245095 -0.00024053127 -409.00893 0 426200 -409.00893 -409.00893 -9.1402294e-08 -1.2382261e-05 -1.6805061e-05 2.8913115e-05 -409.00893 0 426292 -409.00893 -409.00893 -4.5415872e-07 -3.3988182e-07 -2.121914e-07 -8.1040293e-07 -409.00893 0 Loop time of 37.9034 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.007236746 -409.008932402 -409.008932402 Force two-norm initial, final = 0.786687 7.71976e-10 Force max component initial, final = 0.663713 6.89862e-10 Final line search alpha, max atom move = 1 6.89862e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.231 | 35.231 | 35.231 | 0.0 | 92.95 Neigh | 0.55932 | 0.55932 | 0.55932 | 0.0 | 1.48 Comm | 0.57262 | 0.57262 | 0.57262 | 0.0 | 1.51 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.042588 | 0.042588 | 0.042588 | 0.0 | 0.11 Other | | 1.498 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426292 -409.10576 -409.10576 -187.44795 498.98607 -126.31461 -935.01532 -409.10576 0 426300 -409.10743 -409.10743 20.91884 164.13141 -92.702724 -8.6721695 -409.10743 0 426400 -409.10823 -409.10823 -15.045756 -20.173487 -14.347228 -10.616554 -409.10823 0 426500 -409.10824 -409.10824 3.0964611 6.0077374 3.5224112 -0.24076524 -409.10824 0 426600 -409.10824 -409.10824 -0.11588516 -0.1855918 0.14682588 -0.30888954 -409.10824 0 426700 -409.10824 -409.10824 -0.00021280134 0.0001462303 0.010457107 -0.011241741 -409.10824 0 426800 -409.10824 -409.10824 -1.5766448e-07 2.6732149e-07 -3.7165137e-08 -7.031498e-07 -409.10824 0 426900 -409.10824 -409.10824 -8.5328771e-09 -3.4472408e-09 -3.345639e-08 1.1304999e-08 -409.10824 0 426964 -409.10824 -409.10824 3.6950757e-09 6.5670416e-09 7.5947026e-09 -3.0765172e-09 -409.10824 0 Loop time of 31.267 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 = -409.105761172 -409.108236567 -409.108236567 Force two-norm initial, final = 0.943094 1.40953e-11 Force max component initial, final = 0.795749 6.46306e-12 Final line search alpha, max atom move = 1 6.46306e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.002 | 29.002 | 29.002 | 0.0 | 92.76 Neigh | 0.77133 | 0.77133 | 0.77133 | 0.0 | 2.47 Comm | 0.37117 | 0.37117 | 0.37117 | 0.0 | 1.19 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.00 Other | | 1.121 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 426964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426964 -409.21691 -409.21691 -210.3201 555.27305 -144.7019 -1041.5314 -409.21691 0 427000 -409.21986 -409.21986 34.5159 -40.199866 -8.8714397 152.61901 -409.21986 0 427100 -409.22004 -409.22004 8.1257576 3.7293464 4.6996536 15.948273 -409.22004 0 427200 -409.22004 -409.22004 -0.64514413 1.1758827 -4.2902708 1.1789557 -409.22004 0 427300 -409.22004 -409.22004 0.0040814294 0.011570391 0.014760222 -0.014086325 -409.22004 0 427400 -409.22004 -409.22004 0.00013606147 0.00021062338 0.00023576864 -3.8207614e-05 -409.22004 0 427500 -409.22004 -409.22004 1.3272918e-06 5.434477e-07 2.0039384e-06 1.4344892e-06 -409.22004 0 427570 -409.22004 -409.22004 -5.9177802e-08 -3.3012567e-08 -3.917818e-07 2.4726096e-07 -409.22004 0 Loop time of 28.4602 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 = -409.216906093 -409.220043149 -409.220043149 Force two-norm initial, final = 1.05089 3.97613e-10 Force max component initial, final = 0.886247 3.33346e-10 Final line search alpha, max atom move = 1 3.33346e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.091 | 26.091 | 26.091 | 0.0 | 91.68 Neigh | 0.89528 | 0.89528 | 0.89528 | 0.0 | 3.15 Comm | 0.40994 | 0.40994 | 0.40994 | 0.0 | 1.44 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.00 Other | | 1.062 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 427570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427570 -409.33464 -409.33464 -218.11399 584.87516 -153.99441 -1085.2227 -409.33464 0 427600 -409.33786 -409.33786 43.987277 80.835795 -20.86481 71.990847 -409.33786 0 427700 -409.33813 -409.33813 -1.3159737 10.818776 -2.8574985 -11.909199 -409.33813 0 427800 -409.33813 -409.33813 0.056021781 0.43743649 1.1200073 -1.3893784 -409.33813 0 427900 -409.33814 -409.33814 -1.0769789 -1.4566962 -1.3784738 -0.39576671 -409.33814 0 428000 -409.33814 -409.33814 -0.048946537 -0.22997811 -0.39597543 0.47911392 -409.33814 0 428100 -409.33814 -409.33814 -0.0060359402 -0.010203951 -0.016615754 0.0087118838 -409.33814 0 428200 -409.33814 -409.33814 0.0010970751 -0.0001733592 0.0017943124 0.0016702722 -409.33814 0 428284 -409.33814 -409.33814 3.2560984e-06 -0.00010310672 -6.0782535e-05 0.00017365755 -409.33814 0 Loop time of 33.208 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 = -409.334638068 -409.338135609 -409.338135609 Force two-norm initial, final = 1.09821 2.18904e-07 Force max component initial, final = 0.923247 1.47762e-07 Final line search alpha, max atom move = 1 1.47762e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.585 | 30.585 | 30.585 | 0.0 | 92.10 Neigh | 0.97769 | 0.97769 | 0.97769 | 0.0 | 2.94 Comm | 0.52099 | 0.52099 | 0.52099 | 0.0 | 1.57 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.06 Modify | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.07 Other | | 1.081 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428284 -409.45124 -409.45124 -214.39371 570.73023 -153.28772 -1060.6236 -409.45124 0 428300 -409.4541 -409.4541 28.787533 27.881764 27.702181 30.778656 -409.4541 0 428400 -409.45466 -409.45466 -15.494511 -25.281441 -11.288877 -9.9132156 -409.45466 0 428500 -409.45466 -409.45466 0.21611872 0.47668029 -0.83775985 1.0094357 -409.45466 0 428600 -409.45466 -409.45466 0.0026896428 -0.083187566 0.14670712 -0.05545063 -409.45466 0 428671 -409.45466 -409.45466 -0.00060860524 -0.016936975 0.016604035 -0.001492876 -409.45466 0 Loop time of 18.239 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 = -409.451240932 -409.454663555 -409.454663555 Force two-norm initial, final = 1.07364 2.03781e-05 Force max component initial, final = 0.902144 1.43992e-05 Final line search alpha, max atom move = 1 1.43992e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.608 | 16.608 | 16.608 | 0.0 | 91.06 Neigh | 0.72529 | 0.72529 | 0.72529 | 0.0 | 3.98 Comm | 0.3779 | 0.3779 | 0.3779 | 0.0 | 2.07 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021276 | 0.021276 | 0.021276 | 0.0 | 0.12 Other | | 0.5065 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 428671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428671 -409.55766 -409.55766 -196.69487 515.6016 -144.59502 -961.09117 -409.55766 0 428700 -409.5603 -409.5603 11.21713 -11.630151 -10.980932 56.262474 -409.5603 0 428800 -409.5605 -409.5605 -23.680299 -20.933944 -21.309808 -28.797144 -409.5605 0 428900 -409.56051 -409.56051 2.0388058 4.20037 3.5366565 -1.6206093 -409.56051 0 429000 -409.56052 -409.56052 -1.8556588 -2.0834136 -1.3254255 -2.1581372 -409.56052 0 429100 -409.56052 -409.56052 0.083406001 0.049846811 0.060832529 0.13953866 -409.56052 0 429200 -409.56052 -409.56052 0.037135907 0.028561148 0.060952056 0.021894517 -409.56052 0 429300 -409.56052 -409.56052 0.0018704962 0.00073239082 0.0031252774 0.0017538204 -409.56052 0 429346 -409.56052 -409.56052 7.9974858e-05 5.2112111e-05 0.00011318525 7.4627214e-05 -409.56052 0 Loop time of 31.9552 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557659155 -409.560516552 -409.560516552 Force two-norm initial, final = 0.972958 1.29865e-07 Force max component initial, final = 0.817331 9.62516e-08 Final line search alpha, max atom move = 1 9.62516e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.114 | 29.114 | 29.114 | 0.0 | 91.11 Neigh | 1.3678 | 1.3678 | 1.3678 | 0.0 | 4.28 Comm | 0.32956 | 0.32956 | 0.32956 | 0.0 | 1.03 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.00 Other | | 1.142 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 120 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429346 -409.64412 -409.64412 -156.50466 421.61367 -120.68486 -770.44278 -409.64412 0 429400 -409.64592 -409.64592 -5.2152412 17.105694 -21.472943 -11.278474 -409.64592 0 429500 -409.64601 -409.64601 4.5360136 15.168593 -7.6155376 6.0549857 -409.64601 0 429600 -409.64601 -409.64601 -0.26747423 0.091052712 0.76034103 -1.6538164 -409.64601 0 429700 -409.64601 -409.64601 0.066741847 0.4280987 -0.2946846 0.066811445 -409.64601 0 429800 -409.64601 -409.64601 -0.00031007074 0.00011654616 0.0089533812 -0.01000014 -409.64601 0 429900 -409.64601 -409.64601 -4.3907141e-05 0.00050045316 -0.00024134861 -0.00039082598 -409.64601 0 430000 -409.64601 -409.64601 -0.0006904804 -0.00066453804 -0.000584411 -0.00082249216 -409.64601 0 430100 -409.64601 -409.64601 7.1027159e-08 4.7482651e-08 1.2553624e-07 4.0062589e-08 -409.64601 0 430200 -409.64601 -409.64601 1.8790717e-08 8.8255727e-09 4.2248155e-09 4.3321763e-08 -409.64601 0 430217 -409.64601 -409.64601 -2.8951709e-09 -1.9407086e-09 -8.0337466e-10 -5.9414294e-09 -409.64601 0 Loop time of 40.6249 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 = -409.64412101 -409.646009407 -409.646009407 Force two-norm initial, final = 0.784276 8.98621e-12 Force max component initial, final = 0.655092 5.05258e-12 Final line search alpha, max atom move = 1 5.05258e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.385 | 37.385 | 37.385 | 0.0 | 92.02 Neigh | 1.1075 | 1.1075 | 1.1075 | 0.0 | 2.73 Comm | 0.65182 | 0.65182 | 0.65182 | 0.0 | 1.60 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.06 Other | | 1.458 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 93 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 : 430217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430217 -409.70135 -409.70135 -104.21284 285.37739 -89.36415 -508.65175 -409.70135 0 430300 -409.70217 -409.70217 25.594676 24.121737 41.321671 11.340619 -409.70217 0 430400 -409.70219 -409.70219 0.35958994 0.050030672 -1.1056091 2.1343482 -409.70219 0 430500 -409.70219 -409.70219 0.6748033 0.48879237 1.7211796 -0.18556212 -409.70219 0 430600 -409.70219 -409.70219 -0.035210642 -0.04365732 -0.013949395 -0.04802521 -409.70219 0 430700 -409.70219 -409.70219 0.0032508441 0.0025316336 -0.0098527173 0.017073616 -409.70219 0 430800 -409.70219 -409.70219 0.0003952635 0.00058199974 -0.00043031632 0.0010341071 -409.70219 0 430900 -409.70219 -409.70219 5.9577917e-05 6.320421e-05 -1.2418944e-06 0.00011677144 -409.70219 0 431000 -409.70219 -409.70219 -4.6726043e-08 -4.5508163e-08 -6.254491e-08 -3.2125056e-08 -409.70219 0 431100 -409.70219 -409.70219 2.6925286e-09 2.6172904e-10 2.7142303e-09 5.1016264e-09 -409.70219 0 431166 -409.70219 -409.70219 -9.4827585e-10 1.2204303e-09 6.1527044e-09 -1.0217962e-08 -409.70219 0 Loop time of 43.5385 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701349733 -409.702192936 -409.702192936 Force two-norm initial, final = 0.522036 1.11128e-11 Force max component initial, final = 0.43244 8.68782e-12 Final line search alpha, max atom move = 1 8.68782e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.362 | 40.362 | 40.362 | 0.0 | 92.71 Neigh | 0.78453 | 0.78453 | 0.78453 | 0.0 | 1.80 Comm | 0.49807 | 0.49807 | 0.49807 | 0.0 | 1.14 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.05 Other | | 1.87 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431166 -409.72233 -409.72233 -36.283403 120.75898 -45.809073 -183.80012 -409.72233 0 431200 -409.72245 -409.72245 11.077771 4.9474142 32.042333 -3.7564354 -409.72245 0 431300 -409.72246 -409.72246 -5.9081496 0.42653105 -8.5834131 -9.5675667 -409.72246 0 431400 -409.72246 -409.72246 0.75556697 0.38814224 1.1452682 0.73329046 -409.72246 0 431478 -409.72246 -409.72246 0.069628366 0.12543677 0.072417625 0.011030702 -409.72246 0 Loop time of 14.4807 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72232516 -409.722463753 -409.722463753 Force two-norm initial, final = 0.199747 0.000142022 Force max component initial, final = 0.156248 0.000106623 Final line search alpha, max atom move = 1 0.000106623 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 93.38 Neigh | 0.30391 | 0.30391 | 0.30391 | 0.0 | 2.10 Comm | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.017011 | 0.017011 | 0.017011 | 0.0 | 0.12 Other | | 0.4999 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431478 -409.70408 -409.70408 33.645782 -66.640909 -0.16225413 167.74051 -409.70408 0 431500 -409.70418 -409.70418 -3.3048593 -3.5644471 -1.5747453 -4.7753855 -409.70418 0 431600 -409.70419 -409.70419 -0.23198569 0.64208369 -0.19588525 -1.1421555 -409.70419 0 431700 -409.70419 -409.70419 0.034525363 0.095608194 0.092210833 -0.084242938 -409.70419 0 431800 -409.70419 -409.70419 -0.0090610279 -0.010346421 0.0013234326 -0.018160096 -409.70419 0 431900 -409.70419 -409.70419 -3.9462703e-06 1.3699152e-05 4.9882165e-06 -3.052618e-05 -409.70419 0 432000 -409.70419 -409.70419 1.9790756e-08 -1.9360113e-07 9.4606944e-08 1.5836645e-07 -409.70419 0 432100 -409.70419 -409.70419 1.1142766e-08 -6.9985569e-09 1.3266201e-08 2.7160655e-08 -409.70419 0 432148 -409.70419 -409.70419 5.8279341e-09 5.0164514e-09 2.9978818e-09 9.4694691e-09 -409.70419 0 Loop time of 30.5922 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 = -409.704078163 -409.704194613 -409.704194613 Force two-norm initial, final = 0.163014 9.61411e-12 Force max component initial, final = 0.142592 8.04948e-12 Final line search alpha, max atom move = 1 8.04948e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.815 | 28.815 | 28.815 | 0.0 | 94.19 Neigh | 0.19061 | 0.19061 | 0.19061 | 0.0 | 0.62 Comm | 0.3943 | 0.3943 | 0.3943 | 0.0 | 1.29 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.06 Other | | 1.174 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432148 -409.64849 -409.64849 103.61196 -244.77569 48.277619 507.33395 -409.64849 0 432200 -409.64929 -409.64929 21.547997 -6.4019059 36.864896 34.181 -409.64929 0 432300 -409.6493 -409.6493 -0.78428551 -0.13316478 3.4602621 -5.6799538 -409.6493 0 432400 -409.64931 -409.64931 3.2518147 0.99776548 5.6459652 3.1117135 -409.64931 0 432500 -409.64931 -409.64931 0.87415892 2.7090426 -5.2197193 5.1331535 -409.64931 0 432600 -409.64931 -409.64931 0.32715973 0.33104569 0.28917021 0.3612633 -409.64931 0 432700 -409.64931 -409.64931 0.027307265 0.0092205409 0.040519857 0.032181398 -409.64931 0 432800 -409.64931 -409.64931 0.0027257767 -0.0074575867 0.0076488256 0.0079860914 -409.64931 0 432900 -409.64931 -409.64931 -1.2715502e-06 -1.6422076e-05 1.2899627e-05 -2.9220163e-07 -409.64931 0 433000 -409.64931 -409.64931 9.6686758e-09 2.9739294e-08 -2.5211055e-08 2.4477788e-08 -409.64931 0 433100 -409.64931 -409.64931 -9.5571043e-09 -9.9598602e-09 -1.5009302e-08 -3.7021512e-09 -409.64931 0 433118 -409.64931 -409.64931 -3.7674382e-08 -4.1753548e-08 -6.3001219e-08 -8.2683792e-09 -409.64931 0 Loop time of 43.9943 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 = -409.648489454 -409.649306856 -409.649306856 Force two-norm initial, final = 0.502195 6.65127e-11 Force max component initial, final = 0.431282 5.35584e-11 Final line search alpha, max atom move = 1 5.35584e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.049 | 41.049 | 41.049 | 0.0 | 93.31 Neigh | 0.44588 | 0.44588 | 0.44588 | 0.0 | 1.01 Comm | 0.65411 | 0.65411 | 0.65411 | 0.0 | 1.49 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.05 Other | | 1.822 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 433118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433118 -409.56191 -409.56191 161.15067 -401.03586 87.934241 796.55363 -409.56191 0 433200 -409.56383 -409.56383 1.2169634 8.4942083 -5.5598005 0.71648233 -409.56383 0 433300 -409.56385 -409.56385 0.11676369 0.10752055 0.27879326 -0.036022737 -409.56385 0 433400 -409.56385 -409.56385 -0.33496038 -0.21489307 -0.42543476 -0.36455331 -409.56385 0 433500 -409.56385 -409.56385 0.013968118 0.078327865 -0.017827075 -0.018596435 -409.56385 0 433600 -409.56385 -409.56385 0.0078076924 0.0011903465 0.011674811 0.01055792 -409.56385 0 433700 -409.56385 -409.56385 0.0019177155 -0.00071673492 -0.011359983 0.017829864 -409.56385 0 433779 -409.56385 -409.56385 -0.0037497334 0.001092763 -0.0016757035 -0.01066626 -409.56385 0 Loop time of 30.752 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561908565 -409.563847815 -409.563847815 Force two-norm initial, final = 0.79473 9.33125e-06 Force max component initial, final = 0.677202 9.06681e-06 Final line search alpha, max atom move = 1 9.06681e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.396 | 28.396 | 28.396 | 0.0 | 92.34 Neigh | 0.76093 | 0.76093 | 0.76093 | 0.0 | 2.47 Comm | 0.4925 | 0.4925 | 0.4925 | 0.0 | 1.60 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.00 Other | | 1.101 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9498 ave 9498 max 9498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 433779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433779 -409.45353 -409.45353 206.74136 -515.3779 117.96958 1017.6324 -409.45353 0 433800 -409.45624 -409.45624 -7.1536124 -306.21407 51.010032 233.7432 -409.45624 0 433900 -409.45657 -409.45657 -4.8787742 2.2816166 -10.408218 -6.5097216 -409.45657 0 434000 -409.45657 -409.45657 1.3069408 0.44450165 3.2420329 0.23428791 -409.45657 0 434100 -409.45657 -409.45657 0.19823253 0.21954014 0.16134936 0.21380807 -409.45657 0 434200 -409.45657 -409.45657 -0.025214698 -0.065393492 -0.090148847 0.079898245 -409.45657 0 434300 -409.45657 -409.45657 0.00035148538 0.0045777777 -0.0037296811 0.00020635954 -409.45657 0 434400 -409.45657 -409.45657 0.001729351 0.0017148487 0.0017603967 0.0017128075 -409.45657 0 434500 -409.45657 -409.45657 0.00016693289 9.8075929e-06 3.0795876e-05 0.00046019521 -409.45657 0 434600 -409.45657 -409.45657 -7.616747e-08 -1.0941073e-07 -2.020348e-08 -9.8888196e-08 -409.45657 0 434700 -409.45657 -409.45657 -1.437198e-08 -5.1331347e-09 2.3001685e-08 -6.0984492e-08 -409.45657 0 434778 -409.45657 -409.45657 5.7143357e-09 3.9007796e-09 4.11716e-09 9.1250674e-09 -409.45657 0 Loop time of 45.8475 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.453529024 -409.456569891 -409.456569891 Force two-norm initial, final = 1.01602 1.00144e-11 Force max component initial, final = 0.865267 7.75753e-12 Final line search alpha, max atom move = 1 7.75753e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.766 | 42.766 | 42.766 | 0.0 | 93.28 Neigh | 0.83968 | 0.83968 | 0.83968 | 0.0 | 1.83 Comm | 0.45091 | 0.45091 | 0.45091 | 0.0 | 0.98 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 0.00 Other | | 1.788 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 434778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434778 -409.3334 -409.3334 231.6466 -585.96498 135.29209 1145.6127 -409.3334 0 434800 -409.33664 -409.33664 21.260981 66.588778 53.53089 -56.336726 -409.33664 0 434900 -409.33714 -409.33714 4.3631611 3.9662158 2.8541159 6.2691516 -409.33714 0 435000 -409.33715 -409.33715 1.5270382 0.054632595 3.9951814 0.53130055 -409.33715 0 435100 -409.33715 -409.33715 0.95646308 0.48710182 2.5473794 -0.16509204 -409.33715 0 435200 -409.33715 -409.33715 0.085911153 -0.26312937 0.20339948 0.31746334 -409.33715 0 435300 -409.33715 -409.33715 -0.0032803533 -0.01072126 0.0011327032 -0.00025250348 -409.33715 0 435400 -409.33715 -409.33715 -1.4044616e-05 -0.00018329372 -1.5628297e-05 0.00015678817 -409.33715 0 435441 -409.33715 -409.33715 4.80266e-07 7.9577406e-06 -3.7228642e-06 -2.7940784e-06 -409.33715 0 Loop time of 30.9415 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.333396146 -409.337146884 -409.337146884 Force two-norm initial, final = 1.14575 8.34878e-09 Force max component initial, final = 0.974248 6.77072e-09 Final line search alpha, max atom move = 1 6.77072e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.65 | 28.65 | 28.65 | 0.0 | 92.59 Neigh | 0.83104 | 0.83104 | 0.83104 | 0.0 | 2.69 Comm | 0.39937 | 0.39937 | 0.39937 | 0.0 | 1.29 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.00 Other | | 1.059 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9352 ave 9352 max 9352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435441 -409.21091 -409.21091 237.50058 -612.99841 139.76822 1185.7319 -409.21091 0 435500 -409.2147 -409.2147 -21.086648 -4.6712637 -43.531127 -15.057553 -409.2147 0 435600 -409.21482 -409.21482 3.1721446 4.4442781 4.6011954 0.47096024 -409.21482 0 435700 -409.21483 -409.21483 -2.3312482 -5.8917586 1.9277385 -3.0297246 -409.21483 0 435800 -409.21483 -409.21483 -0.85604541 -2.7990929 -1.1059629 1.3369196 -409.21483 0 435900 -409.21483 -409.21483 0.02398946 0.0058058057 -0.020799999 0.086962573 -409.21483 0 436000 -409.21483 -409.21483 0.001894274 0.0027549792 0.00098644714 0.0019413955 -409.21483 0 436100 -409.21483 -409.21483 0.00018923017 -0.00020315655 0.0012331526 -0.00046230556 -409.21483 0 436179 -409.21483 -409.21483 3.1259835e-08 4.5659716e-07 7.5241887e-07 -1.1152365e-06 -409.21483 0 Loop time of 34.1029 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 = -409.210908598 -409.214827879 -409.214827879 Force two-norm initial, final = 1.18782 1.4485e-09 Force max component initial, final = 1.00856 9.48439e-10 Final line search alpha, max atom move = 1 9.48439e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.81 | 31.81 | 31.81 | 0.0 | 93.28 Neigh | 0.69045 | 0.69045 | 0.69045 | 0.0 | 2.02 Comm | 0.38286 | 0.38286 | 0.38286 | 0.0 | 1.12 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.021967 | 0.021967 | 0.021967 | 0.0 | 0.06 Other | | 1.198 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 436179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436179 -409.09408 -409.09408 228.97166 -593.61539 134.31058 1146.2198 -409.09408 0 436200 -409.09724 -409.09724 -46.256736 34.599774 -223.84015 50.47017 -409.09724 0 436300 -409.09765 -409.09765 -4.6537126 -9.3891353 8.610496 -13.182499 -409.09765 0 436400 -409.09766 -409.09766 0.46206325 -2.4218456 2.9435082 0.86452716 -409.09766 0 436500 -409.09766 -409.09766 -0.0056473099 -0.046234607 0.083273741 -0.053981063 -409.09766 0 436600 -409.09766 -409.09766 0.00077482396 -0.00049101917 -0.00079155413 0.0036070452 -409.09766 0 436700 -409.09766 -409.09766 5.1681583e-07 -4.783303e-06 -6.9920875e-06 1.3325838e-05 -409.09766 0 436800 -409.09766 -409.09766 5.8881618e-09 -1.4450204e-08 1.5091205e-08 1.7023485e-08 -409.09766 0 436894 -409.09766 -409.09766 -4.7085669e-09 -9.0672378e-09 3.1177132e-09 -8.176176e-09 -409.09766 0 Loop time of 33.14 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 = -409.094082587 -409.097663366 -409.097663366 Force two-norm initial, final = 1.14814 1.10535e-11 Force max component initial, final = 0.975146 7.71755e-12 Final line search alpha, max atom move = 1 7.71755e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.78 | 30.78 | 30.78 | 0.0 | 92.88 Neigh | 0.66018 | 0.66018 | 0.66018 | 0.0 | 1.99 Comm | 0.50145 | 0.50145 | 0.50145 | 0.0 | 1.51 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.042343 | 0.042343 | 0.042343 | 0.0 | 0.13 Other | | 1.155 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436894 -408.98924 -408.98924 207.85064 -537.72698 120.50466 1040.7742 -408.98924 0 436900 -408.99117 -408.99117 7.9254533 -9.4634286 79.569829 -46.33004 -408.99117 0 437000 -408.99212 -408.99212 0.34329857 1.4915312 -5.2451169 4.7834814 -408.99212 0 437100 -408.99213 -408.99213 -1.1043714 -0.041043648 -0.67844272 -2.5936277 -408.99213 0 437200 -408.99213 -408.99213 -0.10350901 -0.28157255 -0.22535961 0.19640513 -408.99213 0 437300 -408.99213 -408.99213 0.057212413 0.29684593 0.0007471408 -0.12595584 -408.99213 0 437400 -408.99213 -408.99213 -0.00024086166 -0.00021521952 0.0018017584 -0.0023091239 -408.99213 0 437500 -408.99213 -408.99213 -1.2619528e-06 -4.4972664e-06 9.2166008e-07 -2.1025217e-07 -408.99213 0 437600 -408.99213 -408.99213 2.2806116e-07 2.1199433e-07 2.4825206e-07 2.239371e-07 -408.99213 0 437628 -408.99213 -408.99213 -4.6827448e-08 -1.8315915e-09 -1.092612e-07 -2.9389559e-08 -408.99213 0 Loop time of 33.9238 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 = -408.989236349 -408.992133454 -408.992133454 Force two-norm initial, final = 1.04151 1.39045e-10 Force max component initial, final = 0.885615 9.29799e-11 Final line search alpha, max atom move = 1 9.29799e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.568 | 31.568 | 31.568 | 0.0 | 93.06 Neigh | 0.65701 | 0.65701 | 0.65701 | 0.0 | 1.94 Comm | 0.44239 | 0.44239 | 0.44239 | 0.0 | 1.30 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.00 Other | | 1.254 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 437628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437628 -408.90113 -408.90113 176.34258 -455.50702 103.14613 881.38864 -408.90113 0 437700 -408.90312 -408.90312 12.787464 -23.290955 50.714906 10.93844 -408.90312 0 437800 -408.90318 -408.90318 2.0336005 2.2606639 4.094024 -0.25388638 -408.90318 0 437900 -408.90318 -408.90318 0.6984173 0.48852879 0.30966043 1.2970627 -408.90318 0 438000 -408.90318 -408.90318 1.8083889 0.49424698 2.4495154 2.4814044 -408.90318 0 438100 -408.90318 -408.90318 0.011189503 0.009605474 0.01642048 0.0075425533 -408.90318 0 438200 -408.90318 -408.90318 -1.7015634e-05 -0.0014459412 -0.00056542952 0.0019603238 -408.90318 0 438300 -408.90318 -408.90318 -0.00029844329 -0.00066535275 -0.00033520139 0.00010522426 -408.90318 0 438400 -408.90318 -408.90318 -1.2315433e-06 -1.2768273e-06 -1.1222819e-06 -1.2955206e-06 -408.90318 0 438500 -408.90318 -408.90318 3.1483457e-09 1.5617099e-08 1.8463503e-09 -8.0184125e-09 -408.90318 0 438539 -408.90318 -408.90318 -4.3759837e-11 -3.3348446e-09 1.5707623e-09 1.6328028e-09 -408.90318 0 Loop time of 41.7536 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 = -408.901131407 -408.903184976 -408.903184976 Force two-norm initial, final = 0.881939 6.11093e-12 Force max component initial, final = 0.750129 2.83918e-12 Final line search alpha, max atom move = 1 2.83918e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.104 | 39.104 | 39.104 | 0.0 | 93.65 Neigh | 0.55991 | 0.55991 | 0.55991 | 0.0 | 1.34 Comm | 0.45118 | 0.45118 | 0.45118 | 0.0 | 1.08 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 0.00 Other | | 1.636 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 438539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438539 -408.83317 -408.83317 137.29031 -351.20761 80.149879 682.92867 -408.83317 0 438600 -408.83437 -408.83437 16.90484 33.407309 4.8029872 12.504225 -408.83437 0 438700 -408.83439 -408.83439 0.80569321 -0.29270147 2.5533885 0.15639265 -408.83439 0 438800 -408.8344 -408.8344 0.32278103 0.61578335 -0.073539004 0.42609874 -408.8344 0 438900 -408.8344 -408.8344 0.046336601 0.016551176 0.044876065 0.077582562 -408.8344 0 439000 -408.8344 -408.8344 0.0014342401 0.00030226494 0.0014655862 0.002534869 -408.8344 0 439100 -408.8344 -408.8344 0.00016757477 0.00012452255 0.00017438656 0.0002038152 -408.8344 0 439200 -408.8344 -408.8344 6.051588e-06 8.5176919e-06 5.2338939e-06 4.4031782e-06 -408.8344 0 439273 -408.8344 -408.8344 -6.5911662e-09 4.3437171e-10 -1.139957e-08 -8.8083e-09 -408.8344 0 Loop time of 33.7852 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.833167378 -408.834395268 -408.834395268 Force two-norm initial, final = 0.68267 2.72633e-11 Force max component initial, final = 0.581317 9.70403e-12 Final line search alpha, max atom move = 1 9.70403e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 93.14 Neigh | 0.38138 | 0.38138 | 0.38138 | 0.0 | 1.13 Comm | 0.48849 | 0.48849 | 0.48849 | 0.0 | 1.45 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.00 Other | | 1.446 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439273 -408.78765 -408.78765 91.260012 -236.59339 53.37947 456.99396 -408.78765 0 439300 -408.78817 -408.78817 -4.217947 -18.418398 -6.3895345 12.154092 -408.78817 0 439400 -408.7882 -408.7882 -0.83898671 -5.2198665 2.2753232 0.42758313 -408.7882 0 439500 -408.78821 -408.78821 0.10200417 0.31043078 0.5963059 -0.60072417 -408.78821 0 439600 -408.78821 -408.78821 0.26520671 0.67967334 0.6874816 -0.57153481 -408.78821 0 439700 -408.78821 -408.78821 0.010823972 -0.014445879 0.021218107 0.025699687 -408.78821 0 439800 -408.78821 -408.78821 0.001341773 -0.003125348 0.0017378409 0.005412826 -408.78821 0 439900 -408.78821 -408.78821 3.9832108e-06 -9.1299385e-06 -2.221946e-07 2.1301765e-05 -408.78821 0 439903 -408.78821 -408.78821 -6.902886e-07 5.6708767e-07 -1.5871179e-06 -1.0508356e-06 -408.78821 0 Loop time of 28.9986 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 = -408.78765141 -408.788208111 -408.788208111 Force two-norm initial, final = 0.457612 3.54484e-09 Force max component initial, final = 0.389048 1.3512e-09 Final line search alpha, max atom move = 1 1.3512e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.164 | 27.164 | 27.164 | 0.0 | 93.67 Neigh | 0.48189 | 0.48189 | 0.48189 | 0.0 | 1.66 Comm | 0.35213 | 0.35213 | 0.35213 | 0.0 | 1.21 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.00 Other | | 0.9992 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 439903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439903 -408.76597 -408.76597 46.041566 -108.97338 26.368751 220.72933 -408.76597 0 440000 -408.7661 -408.7661 -0.68618093 0.47137749 -2.5792212 0.049300873 -408.7661 0 440100 -408.7661 -408.7661 -0.77380154 -1.141963 -1.1416192 -0.037822443 -408.7661 0 440200 -408.7661 -408.7661 -0.035026631 -0.081564495 0.052180347 -0.075695747 -408.7661 0 440298 -408.7661 -408.7661 -0.0013049996 0.0076913139 -0.0084191906 -0.003187122 -408.7661 0 Loop time of 18.0603 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.765966014 -408.766103304 -408.766103304 Force two-norm initial, final = 0.219519 1.86782e-05 Force max component initial, final = 0.187927 7.16819e-06 Final line search alpha, max atom move = 1 7.16819e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.849 | 16.849 | 16.849 | 0.0 | 93.29 Neigh | 0.2186 | 0.2186 | 0.2186 | 0.0 | 1.21 Comm | 0.22666 | 0.22666 | 0.22666 | 0.0 | 1.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.00 Other | | 0.7651 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440298 -408.76877 -408.76877 -4.0800854 16.543841 -2.5558859 -26.228212 -408.76877 0 440300 -408.76877 -408.76877 -43.417931 -75.0222 -26.720478 -28.511116 -408.76877 0 440400 -408.76878 -408.76878 1.3550568 2.4405817 1.0548388 0.56974974 -408.76878 0 440500 -408.76878 -408.76878 1.1823905 -0.14675753 2.447554 1.2463751 -408.76878 0 440600 -408.76878 -408.76878 1.1223869 1.1202444 0.4689821 1.7779342 -408.76878 0 440700 -408.76878 -408.76878 -0.12469802 -0.10723363 -0.10207912 -0.1647813 -408.76878 0 440800 -408.76878 -408.76878 -4.1434103e-05 0.00047987239 0.0006903886 -0.0012945633 -408.76878 0 440900 -408.76878 -408.76878 -2.6721499e-07 1.4251215e-07 -5.95773e-07 -3.4838411e-07 -408.76878 0 440925 -408.76878 -408.76878 -2.1550491e-07 1.17905e-06 -1.5430246e-06 -2.8254003e-07 -408.76878 0 Loop time of 28.4479 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 = -408.768765126 -408.768778689 -408.768778689 Force two-norm initial, final = 0.033009 2.04332e-09 Force max component initial, final = 0.0223314 1.31377e-09 Final line search alpha, max atom move = 1 1.31377e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.016 | 27.016 | 27.016 | 0.0 | 94.97 Neigh | 0.048475 | 0.048475 | 0.048475 | 0.0 | 0.17 Comm | 0.22868 | 0.22868 | 0.22868 | 0.0 | 0.80 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.00 Other | | 1.153 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440925 -408.79593 -408.79593 -52.300355 140.01646 -30.214891 -266.70264 -408.79593 0 441000 -408.79613 -408.79613 1.0512555 1.8856345 11.674669 -10.406537 -408.79613 0 441100 -408.79613 -408.79613 -0.52371041 -0.40690627 -0.85768248 -0.30654247 -408.79613 0 441200 -408.79613 -408.79613 0.04742559 0.14897887 -0.088313354 0.081611255 -408.79613 0 441253 -408.79613 -408.79613 0.10443336 0.14430644 0.072812374 0.09618125 -408.79613 0 Loop time of 15.6103 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 = -408.79593345 -408.796134646 -408.796134646 Force two-norm initial, final = 0.268124 0.00016686 Force max component initial, final = 0.227077 0.000122853 Final line search alpha, max atom move = 1 0.000122853 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.036 | 14.036 | 14.036 | 0.0 | 89.92 Neigh | 0.77256 | 0.77256 | 0.77256 | 0.0 | 4.95 Comm | 0.33584 | 0.33584 | 0.33584 | 0.0 | 2.15 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.017015 | 0.017015 | 0.017015 | 0.0 | 0.11 Other | | 0.4487 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441253 -408.84667 -408.84667 -98.489461 257.66094 -58.060179 -495.06915 -408.84667 0 441300 -408.84732 -408.84732 -4.4088868 -11.868588 -13.719465 12.361393 -408.84732 0 441400 -408.84734 -408.84734 -0.092315218 -3.4274841 -1.1062569 4.2567953 -408.84734 0 441500 -408.84734 -408.84734 0.43524472 0.69031066 0.33223931 0.28318418 -408.84734 0 441600 -408.84734 -408.84734 0.023726015 -0.2847049 -0.22442594 0.58030888 -408.84734 0 441700 -408.84734 -408.84734 -0.0025118314 -0.010803228 0.0051625912 -0.0018948569 -408.84734 0 441800 -408.84734 -408.84734 -0.00031024906 -0.00042812687 7.1946345e-05 -0.00057456667 -408.84734 0 441900 -408.84734 -408.84734 -5.515527e-07 2.274037e-06 6.187875e-07 -4.5474826e-06 -408.84734 0 442000 -408.84734 -408.84734 6.8624229e-07 7.1877599e-07 8.8070477e-07 4.592461e-07 -408.84734 0 442007 -408.84734 -408.84734 -6.3648524e-08 -1.4118287e-06 -9.3062794e-08 1.3139459e-06 -408.84734 0 Loop time of 34.3528 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 = -408.84667339 -408.847344793 -408.847344793 Force two-norm initial, final = 0.496218 1.64969e-09 Force max component initial, final = 0.421493 1.20177e-09 Final line search alpha, max atom move = 1 1.20177e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.166 | 32.166 | 32.166 | 0.0 | 93.64 Neigh | 0.51245 | 0.51245 | 0.51245 | 0.0 | 1.49 Comm | 0.42522 | 0.42522 | 0.42522 | 0.0 | 1.24 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.00 Other | | 1.247 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 615.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442007 -408.91937 -408.91937 -138.95859 366.40903 -79.776196 -703.50861 -408.91937 0 442100 -408.92072 -408.92072 -52.382119 -24.277363 -50.257611 -82.611383 -408.92072 0 442200 -408.92073 -408.92073 -5.0750591 -7.7373253 -7.2053151 -0.28253696 -408.92073 0 442300 -408.92073 -408.92073 2.0804351 0.33592249 2.6648121 3.2405707 -408.92073 0 442400 -408.92073 -408.92073 -0.61602704 -1.3532671 -0.57446136 0.079647318 -408.92073 0 442500 -408.92073 -408.92073 -0.10741108 -0.16860436 -0.1350865 -0.01854237 -408.92073 0 442600 -408.92073 -408.92073 0.00060045974 -0.00050410582 0.004006391 -0.0017009059 -408.92073 0 442700 -408.92073 -408.92073 0.00013748134 0.00018060506 2.1932867e-05 0.00020990609 -408.92073 0 442800 -408.92073 -408.92073 -2.5520002e-08 -3.3902933e-07 1.522617e-07 1.1020762e-07 -408.92073 0 442868 -408.92073 -408.92073 -3.5603356e-09 -6.1532716e-09 2.8635282e-09 -7.3912635e-09 -408.92073 0 Loop time of 39.8383 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 = -408.919370881 -408.920731365 -408.920731365 Force two-norm initial, final = 0.704762 9.24779e-12 Force max component initial, final = 0.598898 6.2927e-12 Final line search alpha, max atom move = 1 6.2927e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.678 | 36.678 | 36.678 | 0.0 | 92.07 Neigh | 1.0034 | 1.0034 | 1.0034 | 0.0 | 2.52 Comm | 0.61364 | 0.61364 | 0.61364 | 0.0 | 1.54 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.00 Other | | 1.541 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442868 -409.01148 -409.01148 -178.29448 452.96777 -102.34694 -885.50428 -409.01148 0 442900 -409.01349 -409.01349 -28.127709 17.581863 5.9122525 -107.87724 -409.01349 0 443000 -409.01365 -409.01365 -0.82654985 -0.12026267 0.21310085 -2.5724877 -409.01365 0 443100 -409.01365 -409.01365 -0.43753429 -0.30796412 -1.5383266 0.5336879 -409.01365 0 443200 -409.01365 -409.01365 -0.16395838 0.70038032 -0.32627446 -0.86598098 -409.01365 0 443300 -409.01365 -409.01365 0.018528304 0.20906275 -0.030224905 -0.12325294 -409.01365 0 443400 -409.01365 -409.01365 -0.0016570524 -0.0013800499 -0.0010000939 -0.0025910133 -409.01365 0 443435 -409.01365 -409.01365 0.00071214736 0.00055774844 0.00080721618 0.00077147747 -409.01365 0 Loop time of 26.4248 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 = -409.011478917 -409.013654147 -409.013654147 Force two-norm initial, final = 0.883903 1.10051e-06 Force max component initial, final = 0.753732 6.87041e-07 Final line search alpha, max atom move = 1 6.87041e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.39 | 24.39 | 24.39 | 0.0 | 92.30 Neigh | 0.67158 | 0.67158 | 0.67158 | 0.0 | 2.54 Comm | 0.364 | 0.364 | 0.364 | 0.0 | 1.38 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.017516 | 0.017516 | 0.017516 | 0.0 | 0.07 Other | | 0.981 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 443435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443435 -409.1193 -409.1193 -202.61431 527.51079 -116.94937 -1018.4044 -409.1193 0 443500 -409.12214 -409.12214 -56.021607 -28.948636 -64.204247 -74.911938 -409.12214 0 443600 -409.12225 -409.12225 -3.3208439 -10.887486 -0.26923135 1.1941854 -409.12225 0 443700 -409.12225 -409.12225 -0.41499333 -0.10243632 -0.96419003 -0.17835365 -409.12225 0 443800 -409.12225 -409.12225 -0.0073538458 0.076087211 -0.00036194157 -0.097786807 -409.12225 0 443900 -409.12225 -409.12225 -0.00081963072 -0.00071136022 -0.0003760819 -0.00137145 -409.12225 0 444000 -409.12225 -409.12225 -0.00014225851 0.0008025414 0.00053030473 -0.0017596217 -409.12225 0 444100 -409.12225 -409.12225 -5.0207695e-07 -3.7159919e-07 5.8981916e-08 -1.1936136e-06 -409.12225 0 444181 -409.12225 -409.12225 -3.8315231e-08 -5.711224e-07 3.9839544e-07 5.7781273e-08 -409.12225 0 Loop time of 34.9153 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 = -409.119301267 -409.122251551 -409.122251551 Force two-norm initial, final = 1.01939 7.64801e-10 Force max component initial, final = 0.86671 4.85845e-10 Final line search alpha, max atom move = 1 4.85845e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.004 | 32.004 | 32.004 | 0.0 | 91.66 Neigh | 1.1587 | 1.1587 | 1.1587 | 0.0 | 3.32 Comm | 0.43561 | 0.43561 | 0.43561 | 0.0 | 1.25 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.00 Other | | 1.315 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444181 -409.23771 -409.23771 -222.50249 567.50862 -130.00913 -1105.007 -409.23771 0 444200 -409.2407 -409.2407 -79.594096 -103.55012 -26.229302 -109.00287 -409.2407 0 444300 -409.24121 -409.24121 19.727563 18.086177 38.538352 2.5581606 -409.24121 0 444400 -409.24125 -409.24125 7.5476065 5.4185823 9.8015094 7.4227276 -409.24125 0 444500 -409.24125 -409.24125 -0.015707107 1.3529315 0.77994535 -2.1799981 -409.24125 0 444600 -409.24125 -409.24125 0.33961361 0.11629039 0.056545464 0.84600498 -409.24125 0 444700 -409.24125 -409.24125 0.36597091 0.52847027 0.51352057 0.055921905 -409.24125 0 444800 -409.24125 -409.24125 0.018636268 0.032136966 0.0020316209 0.021740216 -409.24125 0 444900 -409.24125 -409.24125 -0.004129208 -0.003011808 -0.0051774402 -0.0041983757 -409.24125 0 445000 -409.24125 -409.24125 -5.3340756e-08 -2.2665814e-07 8.8506731e-09 5.7785195e-08 -409.24125 0 445084 -409.24125 -409.24125 8.6672316e-08 2.7475631e-07 -2.6244212e-08 1.1504854e-08 -409.24125 0 Loop time of 42.2921 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 = -409.237705077 -409.241250505 -409.241250505 Force two-norm initial, final = 1.10467 2.36002e-10 Force max component initial, final = 0.940236 2.33675e-10 Final line search alpha, max atom move = 1 2.33675e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.305 | 38.305 | 38.305 | 0.0 | 90.57 Neigh | 1.7871 | 1.7871 | 1.7871 | 0.0 | 4.23 Comm | 0.60137 | 0.60137 | 0.60137 | 0.0 | 1.42 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.08 Other | | 1.564 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 156 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 : 445084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445084 -409.36003 -409.36003 -226.95995 573.04228 -130.36312 -1123.559 -409.36003 0 445100 -409.36316 -409.36316 -254.78353 -318.59561 -255.14138 -190.6136 -409.36316 0 445200 -409.36374 -409.36374 -35.742206 -17.595778 -34.85694 -54.773902 -409.36374 0 445300 -409.36378 -409.36378 4.3086282 2.8373444 -2.5728452 12.661385 -409.36378 0 445400 -409.36379 -409.36379 1.0252315 0.66816259 3.6456823 -1.2381502 -409.36379 0 445500 -409.36379 -409.36379 -0.1517189 -0.092919272 -0.21736899 -0.14486842 -409.36379 0 445600 -409.36379 -409.36379 0.011941354 -0.022690633 0.083644917 -0.025130222 -409.36379 0 445700 -409.36379 -409.36379 0.00087859093 -0.000304516 0.0017578706 0.0011824181 -409.36379 0 445760 -409.36379 -409.36379 -0.00015273916 -0.0035307794 0.0001609653 0.0029115967 -409.36379 0 Loop time of 32.6829 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 = -409.360028496 -409.3637901 -409.3637901 Force two-norm initial, final = 1.12207 4.01894e-06 Force max component initial, final = 0.955829 3.0022e-06 Final line search alpha, max atom move = 1 3.0022e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.843 | 28.843 | 28.843 | 0.0 | 88.25 Neigh | 2.0622 | 2.0622 | 2.0622 | 0.0 | 6.31 Comm | 0.56578 | 0.56578 | 0.56578 | 0.0 | 1.73 Output | 0.016683 | 0.016683 | 0.016683 | 0.0 | 0.05 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.00 Other | | 1.194 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 184 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 : 445760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445760 -409.47796 -409.47796 -218.67677 540.44581 -125.39511 -1071.081 -409.47796 0 445800 -409.48122 -409.48122 -47.35406 -23.619056 -43.182481 -75.260644 -409.48122 0 445900 -409.48144 -409.48144 -6.8918648 0.19871411 0.29059736 -21.164906 -409.48144 0 446000 -409.48145 -409.48145 2.6376745 -3.7811765 5.5988691 6.095331 -409.48145 0 446100 -409.48146 -409.48146 0.62327943 -1.022693 1.5887162 1.3038151 -409.48146 0 446200 -409.48146 -409.48146 0.010546461 0.034145527 0.096738265 -0.099244411 -409.48146 0 446300 -409.48146 -409.48146 0.0010580547 -0.018858838 0.027286735 -0.005253733 -409.48146 0 446312 -409.48146 -409.48146 -0.0087306279 -0.020026612 -0.018896088 0.012730816 -409.48146 0 Loop time of 26.5571 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 = -409.477964725 -409.481457228 -409.481457228 Force two-norm initial, final = 1.0679 2.60416e-05 Force max component initial, final = 0.911002 1.70253e-05 Final line search alpha, max atom move = 1 1.70253e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.405 | 23.405 | 23.405 | 0.0 | 88.13 Neigh | 1.7302 | 1.7302 | 1.7302 | 0.0 | 6.51 Comm | 0.41754 | 0.41754 | 0.41754 | 0.0 | 1.57 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.00 Other | | 1.003 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 148 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 : 446312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446312 -409.58209 -409.58209 -188.66167 471.16561 -105.12336 -932.02726 -409.58209 0 446400 -409.58478 -409.58478 3.4534918 3.873055 2.4545433 4.0328771 -409.58478 0 446500 -409.5848 -409.5848 -1.1183184 -4.1066159 3.5835203 -2.8318595 -409.5848 0 446600 -409.58481 -409.58481 -0.28541179 -1.2359475 0.066929219 0.3127829 -409.58481 0 446700 -409.58481 -409.58481 -0.29915861 -0.0079167887 -0.4792676 -0.41029144 -409.58481 0 446800 -409.58481 -409.58481 -0.0028962278 -0.0023196588 -0.0024976589 -0.0038713657 -409.58481 0 446900 -409.58481 -409.58481 -0.00028540132 -0.00064390311 -0.00032220979 0.00010990894 -409.58481 0 447000 -409.58481 -409.58481 0.00036863127 0.0003359016 0.00040588385 0.00036410835 -409.58481 0 447100 -409.58481 -409.58481 -2.5956929e-08 -1.6190434e-07 1.6873908e-07 -8.4705526e-08 -409.58481 0 447165 -409.58481 -409.58481 -1.4795678e-09 5.068694e-09 3.0886727e-09 -1.259607e-08 -409.58481 0 Loop time of 39.3413 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 = -409.582089939 -409.584805973 -409.584805973 Force two-norm initial, final = 0.929845 1.39509e-11 Force max component initial, final = 0.792581 1.07132e-11 Final line search alpha, max atom move = 1 1.07132e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.463 | 36.463 | 36.463 | 0.0 | 92.68 Neigh | 0.86047 | 0.86047 | 0.86047 | 0.0 | 2.19 Comm | 0.49977 | 0.49977 | 0.49977 | 0.0 | 1.27 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.022329 | 0.022329 | 0.022329 | 0.0 | 0.06 Other | | 1.495 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 447165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447165 -409.66263 -409.66263 -145.66416 355.7089 -76.546425 -716.15494 -409.66263 0 447200 -409.66414 -409.66414 -1.1703479 -9.3451652 -2.6657013 8.4998229 -409.66414 0 447300 -409.66426 -409.66426 -4.820467 -1.9376487 -5.9234541 -6.6002983 -409.66426 0 447400 -409.66426 -409.66426 -1.194547 -1.5198227 0.07985696 -2.1436752 -409.66426 0 447500 -409.66426 -409.66426 -0.64275954 -0.072708691 -0.57039408 -1.2851758 -409.66426 0 447600 -409.66426 -409.66426 -0.14365918 -0.16249115 -0.19299934 -0.075487052 -409.66426 0 447700 -409.66426 -409.66426 0.0061609986 0.022312493 -0.0097879646 0.0059584676 -409.66426 0 447721 -409.66426 -409.66426 0.0089685176 -0.020580003 0.010251262 0.037234293 -409.66426 0 Loop time of 25.8094 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.662633451 -409.664263646 -409.664263646 Force two-norm initial, final = 0.712132 3.75466e-05 Force max component initial, final = 0.608909 3.16625e-05 Final line search alpha, max atom move = 1 3.16625e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.85 | 23.85 | 23.85 | 0.0 | 92.41 Neigh | 0.60275 | 0.60275 | 0.60275 | 0.0 | 2.34 Comm | 0.45179 | 0.45179 | 0.45179 | 0.0 | 1.75 Output | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.06 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.08 Other | | 0.8664 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447721 -409.71092 -409.71092 -89.170314 200.56651 -38.837737 -429.23971 -409.71092 0 447800 -409.71151 -409.71151 -3.9189875 -7.2696874 -3.0103105 -1.4769646 -409.71151 0 447900 -409.71152 -409.71152 -1.7464421 -4.3241211 -0.79644783 -0.11875741 -409.71152 0 448000 -409.71152 -409.71152 0.42439057 -1.0684873 -0.93048726 3.2721463 -409.71152 0 448100 -409.71152 -409.71152 0.99309181 0.7855154 -0.20868105 2.4024411 -409.71152 0 448153 -409.71152 -409.71152 0.0013393736 -0.0623079 0.11265726 -0.046331243 -409.71152 0 Loop time of 19.9712 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710915901 -409.711518633 -409.711518633 Force two-norm initial, final = 0.422346 0.00013296 Force max component initial, final = 0.364917 9.57728e-05 Final line search alpha, max atom move = 1 9.57728e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 92.75 Neigh | 0.41178 | 0.41178 | 0.41178 | 0.0 | 2.06 Comm | 0.33876 | 0.33876 | 0.33876 | 0.0 | 1.70 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.00 Other | | 0.6958 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448153 -409.7213 -409.7213 -18.01686 25.533502 9.4523549 -89.036435 -409.7213 0 448200 -409.72135 -409.72135 -4.2301372 -3.4934111 -6.0757109 -3.1212896 -409.72135 0 448300 -409.72135 -409.72135 0.75965341 0.70290139 1.1352237 0.44083511 -409.72135 0 448400 -409.72135 -409.72135 0.88438765 1.591457 0.4718481 0.58985789 -409.72135 0 448500 -409.72135 -409.72135 0.28232131 0.21677948 0.1247411 0.50544334 -409.72135 0 448600 -409.72135 -409.72135 -0.014905375 -0.10791602 0.048360355 0.014839543 -409.72135 0 448700 -409.72135 -409.72135 -7.3582605e-05 -0.00027491478 7.9253779e-05 -2.5086816e-05 -409.72135 0 448800 -409.72135 -409.72135 7.0312656e-05 0.00011206592 3.1661184e-06 9.5705927e-05 -409.72135 0 448900 -409.72135 -409.72135 8.8188808e-09 -6.0377544e-07 3.7685648e-07 2.533756e-07 -409.72135 0 449000 -409.72135 -409.72135 1.6042936e-08 -2.1882715e-09 2.9996574e-08 2.0320505e-08 -409.72135 0 449040 -409.72135 -409.72135 -1.1716792e-09 -3.3871477e-10 -1.496621e-09 -1.6797019e-09 -409.72135 0 Loop time of 40.2486 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 = -409.721298003 -409.721351639 -409.721351639 Force two-norm initial, final = 0.0875544 4.72225e-12 Force max component initial, final = 0.0756886 1.42791e-12 Final line search alpha, max atom move = 1 1.42791e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.734 | 37.734 | 37.734 | 0.0 | 93.75 Neigh | 0.20992 | 0.20992 | 0.20992 | 0.0 | 0.52 Comm | 0.51942 | 0.51942 | 0.51942 | 0.0 | 1.29 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.06 Other | | 1.762 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 449040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449040 -409.69259 -409.69259 53.751442 -158.43339 55.419391 264.26832 -409.69259 0 449100 -409.69283 -409.69283 1.5815064 10.171219 -7.4642344 2.0375349 -409.69283 0 449200 -409.69283 -409.69283 0.28740118 0.34159324 0.0027527039 0.5178576 -409.69283 0 449300 -409.69283 -409.69283 0.0015486931 -0.31380171 0.12397157 0.19447622 -409.69283 0 449400 -409.69283 -409.69283 0.033663558 0.050570096 0.024003669 0.026416908 -409.69283 0 449500 -409.69283 -409.69283 9.1798782e-07 2.8177909e-05 -6.5615366e-05 4.0191421e-05 -409.69283 0 449600 -409.69283 -409.69283 -9.9506132e-09 6.8569548e-08 4.2917359e-08 -1.4133875e-07 -409.69283 0 449700 -409.69283 -409.69283 -5.2390401e-09 -8.257649e-09 -4.1190598e-09 -3.3404117e-09 -409.69283 0 449752 -409.69283 -409.69283 -4.856468e-09 -7.7992045e-09 -1.6263891e-09 -5.1438103e-09 -409.69283 0 Loop time of 32.3666 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 = -409.692587348 -409.692834742 -409.692834742 Force two-norm initial, final = 0.277667 8.48563e-12 Force max component initial, final = 0.224647 6.63081e-12 Final line search alpha, max atom move = 1 6.63081e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.409 | 30.409 | 30.409 | 0.0 | 93.95 Neigh | 0.31928 | 0.31928 | 0.31928 | 0.0 | 0.99 Comm | 0.54964 | 0.54964 | 0.54964 | 0.0 | 1.70 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.00 Other | | 1.087 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 449752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449752 -409.62846 -409.62846 120.09393 -329.28396 100.67931 588.88646 -409.62846 0 449800 -409.62951 -409.62951 -5.8094301 -2.0628017 -1.5505841 -13.814904 -409.62951 0 449900 -409.62955 -409.62955 0.35343931 -2.9093373 -2.5395668 6.509222 -409.62955 0 450000 -409.62955 -409.62955 0.058699121 -1.4053314 0.45288574 1.1285431 -409.62955 0 450100 -409.62955 -409.62955 -0.048679376 -0.73407092 -0.23417587 0.82220866 -409.62955 0 450200 -409.62955 -409.62955 0.010561187 -0.07432235 -0.012809204 0.11881511 -409.62955 0 450300 -409.62955 -409.62955 0.00069299857 0.0011709695 0.00067893282 0.00022909342 -409.62955 0 450400 -409.62955 -409.62955 -4.2519787e-06 8.4020203e-05 6.7277482e-05 -0.00016405362 -409.62955 0 450500 -409.62955 -409.62955 6.3083221e-08 4.5365231e-07 -2.2356734e-07 -4.0835305e-08 -409.62955 0 450572 -409.62955 -409.62955 2.4320397e-08 8.340689e-08 -8.3048187e-09 -2.1408801e-09 -409.62955 0 Loop time of 37.7678 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 = -409.628460746 -409.629547419 -409.629547419 Force two-norm initial, final = 0.603652 7.15931e-11 Force max component initial, final = 0.500618 7.09254e-11 Final line search alpha, max atom move = 1 7.09254e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 92.66 Neigh | 0.7709 | 0.7709 | 0.7709 | 0.0 | 2.04 Comm | 0.59426 | 0.59426 | 0.59426 | 0.0 | 1.57 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.11 Other | | 1.364 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 450572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450572 -409.5366 -409.5366 174.22421 -465.43322 135.33858 852.76726 -409.5366 0 450600 -409.53854 -409.53854 -22.32176 -9.3811331 -49.171729 -8.4124176 -409.53854 0 450700 -409.53875 -409.53875 -20.559435 -10.824885 -36.641434 -14.211987 -409.53875 0 450800 -409.53878 -409.53878 -5.8589696 4.240229 -18.721665 -3.0954725 -409.53878 0 450900 -409.53879 -409.53879 -0.031002557 0.28263585 -0.10770628 -0.26793724 -409.53879 0 451000 -409.53879 -409.53879 0.2103035 0.61632856 -0.67133975 0.68592168 -409.53879 0 451051 -409.53879 -409.53879 -0.002479214 -0.014907239 -0.0057346801 0.013204277 -409.53879 0 Loop time of 22.6339 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 = -409.536595992 -409.538792161 -409.538792161 Force two-norm initial, final = 0.867958 2.95828e-05 Force max component initial, final = 0.725013 1.2679e-05 Final line search alpha, max atom move = 1 1.2679e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 90.75 Neigh | 0.83072 | 0.83072 | 0.83072 | 0.0 | 3.67 Comm | 0.39745 | 0.39745 | 0.39745 | 0.0 | 1.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.00 Other | | 0.8645 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451051 -409.4267 -409.4267 209.29077 -563.67649 155.33554 1036.2133 -409.4267 0 451100 -409.42971 -409.42971 29.325675 33.380811 44.915699 9.6805141 -409.42971 0 451200 -409.42984 -409.42984 0.76257676 2.3161312 0.7095502 -0.73795117 -409.42984 0 451300 -409.42984 -409.42984 -0.51460165 0.94359605 -2.7416083 0.25420731 -409.42984 0 451400 -409.42984 -409.42984 -0.086747617 -0.29634146 -0.11924021 0.15533882 -409.42984 0 451500 -409.42984 -409.42984 -0.001599009 -0.00068996069 -0.00092600928 -0.003181057 -409.42984 0 451519 -409.42984 -409.42984 0.0010659039 0.001222469 0.0014327915 0.00054245133 -409.42984 0 Loop time of 22.1925 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 = -409.426696009 -409.429837777 -409.429837777 Force two-norm initial, final = 1.05248 1.99685e-06 Force max component initial, final = 0.881099 1.21836e-06 Final line search alpha, max atom move = 1 1.21836e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.152 | 20.152 | 20.152 | 0.0 | 90.80 Neigh | 0.91444 | 0.91444 | 0.91444 | 0.0 | 4.12 Comm | 0.32849 | 0.32849 | 0.32849 | 0.0 | 1.48 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.00 Other | | 0.7967 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451519 -409.36115 -409.36115 130.75018 -9.4216769 -236.49381 638.16601 -409.36115 0 451600 -409.36227 -409.36227 -3.7633666 -29.919164 -7.1320834 25.761147 -409.36227 0 451700 -409.3623 -409.3623 -1.4092785 -4.2666717 2.7310944 -2.6922581 -409.3623 0 451800 -409.36231 -409.36231 -1.0514862 -3.7004653 0.94902949 -0.40302282 -409.36231 0 451900 -409.36231 -409.36231 1.2551699 0.32736113 2.5654048 0.87274376 -409.36231 0 452000 -409.36231 -409.36231 -0.028388568 -0.0026531292 -0.068765496 -0.013747077 -409.36231 0 452100 -409.36231 -409.36231 -0.0068098026 0.00465301 0.010688731 -0.035771149 -409.36231 0 452200 -409.36231 -409.36231 0.00085910173 -0.001243413 0.0031975149 0.00062320324 -409.36231 0 452300 -409.36231 -409.36231 7.5214457e-05 0.00017148476 0.00027364979 -0.00021949118 -409.36231 0 452400 -409.36231 -409.36231 -4.2365502e-08 -3.0318442e-07 -1.1225346e-07 2.8834137e-07 -409.36231 0 452500 -409.36231 -409.36231 7.1734139e-10 -3.2972765e-09 4.0625991e-09 1.3867015e-09 -409.36231 0 452532 -409.36231 -409.36231 3.4031401e-09 7.1751253e-09 3.6491162e-09 -6.1482128e-10 -409.36231 0 Loop time of 46.859 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 = -409.361147658 -409.36230746 -409.36230746 Force two-norm initial, final = 0.605409 7.22269e-12 Force max component initial, final = 0.542729 6.10275e-12 Final line search alpha, max atom move = 1 6.10275e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.348 | 43.348 | 43.348 | 0.0 | 92.51 Neigh | 1.0848 | 1.0848 | 1.0848 | 0.0 | 2.32 Comm | 0.65188 | 0.65188 | 0.65188 | 0.0 | 1.39 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.05 Other | | 1.751 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452532 -409.23162 -409.23162 245.81264 -599.79287 112.62842 1224.6024 -409.23162 0 452600 -409.23573 -409.23573 52.748695 40.30042 82.357169 35.588495 -409.23573 0 452700 -409.2358 -409.2358 -2.383171 -1.6345086 -1.2305395 -4.2844649 -409.2358 0 452800 -409.23581 -409.23581 -0.82789295 0.045488875 -0.10876656 -2.4204012 -409.23581 0 452900 -409.23581 -409.23581 0.011251886 1.3013586 1.8358827 -3.1034857 -409.23581 0 453000 -409.23581 -409.23581 0.032924591 0.017815207 0.032816182 0.048142385 -409.23581 0 453100 -409.23581 -409.23581 0.014447039 0.024373543 0.020586415 -0.0016188417 -409.23581 0 453200 -409.23581 -409.23581 -0.00015174775 -0.0020437966 0.00043269964 0.0011558537 -409.23581 0 453300 -409.23581 -409.23581 -0.00013874104 -0.00029069618 -0.00030775796 0.00018223101 -409.23581 0 453400 -409.23581 -409.23581 -3.726586e-08 3.852113e-08 -7.5733692e-08 -7.4585018e-08 -409.23581 0 453456 -409.23581 -409.23581 1.2468806e-09 -2.4854309e-09 1.3786256e-09 4.8474472e-09 -409.23581 0 Loop time of 42.4932 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.231617937 -409.235806349 -409.235806349 Force two-norm initial, final = 1.21231 5.59596e-12 Force max component initial, final = 1.04158 4.12225e-12 Final line search alpha, max atom move = 1 4.12225e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.444 | 39.444 | 39.444 | 0.0 | 92.83 Neigh | 0.75939 | 0.75939 | 0.75939 | 0.0 | 1.79 Comm | 0.60571 | 0.60571 | 0.60571 | 0.0 | 1.43 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.05 Other | | 1.661 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453456 -409.10782 -409.10782 241.60421 -601.8793 113.67657 1213.0153 -409.10782 0 453500 -409.11168 -409.11168 -37.783513 -36.125554 -55.717242 -21.507744 -409.11168 0 453600 -409.1118 -409.1118 2.2503814 7.4748632 4.4426196 -5.1663387 -409.1118 0 453700 -409.11183 -409.11183 -0.51196859 1.523401 1.9468391 -5.0061458 -409.11183 0 453800 -409.11183 -409.11183 0.079994175 0.094983947 0.029109554 0.11588902 -409.11183 0 453900 -409.11183 -409.11183 0.00075551789 4.8305167e-05 0.0014609882 0.00075726029 -409.11183 0 453923 -409.11183 -409.11183 -0.00026260456 -0.00088861394 0.0011555357 -0.0010547355 -409.11183 0 Loop time of 23.1229 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.107820815 -409.111832669 -409.111832669 Force two-norm initial, final = 1.20325 1.55666e-06 Force max component initial, final = 1.03194 9.83129e-07 Final line search alpha, max atom move = 1 9.83129e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.192 | 20.192 | 20.192 | 0.0 | 87.32 Neigh | 1.7659 | 1.7659 | 1.7659 | 0.0 | 7.64 Comm | 0.33825 | 0.33825 | 0.33825 | 0.0 | 1.46 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.017345 | 0.017345 | 0.017345 | 0.0 | 0.08 Other | | 0.8096 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453923 -408.99405 -408.99405 225.09498 -562.61089 109.3889 1128.5069 -408.99405 0 454000 -408.9974 -408.9974 8.7265951 41.543154 -8.8431402 -6.520229 -408.9974 0 454100 -408.99745 -408.99745 -7.7927809 -3.0667499 -10.782573 -9.5290195 -408.99745 0 454200 -408.99745 -408.99745 0.576725 1.4049248 0.39237414 -0.067123936 -408.99745 0 454300 -408.99745 -408.99745 0.018626998 0.043907752 0.013495458 -0.0015222144 -408.99745 0 454316 -408.99745 -408.99745 0.078794605 0.17121045 -0.007347175 0.072520538 -408.99745 0 Loop time of 18.3517 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.994047988 -408.997453046 -408.997453046 Force two-norm initial, final = 1.12024 0.000159881 Force max component initial, final = 0.960245 0.000145747 Final line search alpha, max atom move = 1 0.000145747 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.818 | 16.818 | 16.818 | 0.0 | 91.64 Neigh | 0.5329 | 0.5329 | 0.5329 | 0.0 | 2.90 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 1.66 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.00 Other | | 0.6959 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454316 -408.89558 -408.89558 197.22402 -492.22128 97.078935 986.81441 -408.89558 0 454400 -408.89813 -408.89813 -22.90131 -12.401667 -42.079601 -14.222663 -408.89813 0 454500 -408.89814 -408.89814 1.7020215 1.0946577 1.8219253 2.1894815 -408.89814 0 454600 -408.89814 -408.89814 1.098861 0.7379804 0.88794049 1.6706622 -408.89814 0 454700 -408.89814 -408.89814 -0.031124207 0.058324379 -0.17739314 0.025696146 -408.89814 0 454800 -408.89814 -408.89814 0.061456461 -0.024017489 0.20540444 0.0029824347 -408.89814 0 454900 -408.89814 -408.89814 0.0019469797 -6.730041e-05 0.00099090571 0.0049173338 -408.89814 0 455000 -408.89814 -408.89814 0.0054498012 0.014841895 0.0033998439 -0.0018923349 -408.89814 0 455100 -408.89814 -408.89814 -1.9426001e-07 -4.853118e-07 -4.2267315e-07 3.2520491e-07 -408.89814 0 455193 -408.89814 -408.89814 -2.3472493e-09 -5.4840118e-09 -1.799453e-09 2.4171697e-10 -408.89814 0 Loop time of 40.5215 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 = -408.895580975 -408.898143658 -408.898143658 Force two-norm initial, final = 0.979415 7.98655e-12 Force max component initial, final = 0.839846 4.66904e-12 Final line search alpha, max atom move = 1 4.66904e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.592 | 37.592 | 37.592 | 0.0 | 92.77 Neigh | 0.68233 | 0.68233 | 0.68233 | 0.0 | 1.68 Comm | 0.71926 | 0.71926 | 0.71926 | 0.0 | 1.77 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.00 Other | | 1.526 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 455193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455193 -408.81628 -408.81628 159.88812 -399.42626 79.560355 799.53027 -408.81628 0 455200 -408.81742 -408.81742 117.13561 17.3016 11.253711 322.85152 -408.81742 0 455300 -408.81795 -408.81795 -4.9552725 -17.18978 11.543899 -9.2199369 -408.81795 0 455400 -408.81795 -408.81795 0.082359135 2.1596751 1.19928 -3.1118776 -408.81795 0 455500 -408.81795 -408.81795 -0.57097006 0.51463359 -0.53358487 -1.6939589 -408.81795 0 455600 -408.81795 -408.81795 -0.087780712 -0.0019008241 -0.27243626 0.010994947 -408.81795 0 455700 -408.81795 -408.81795 -5.6312399e-05 0.00011108351 -0.00013752277 -0.00014249793 -408.81795 0 455800 -408.81795 -408.81795 -7.0471429e-05 -9.9578313e-05 -4.2350466e-05 -6.9485508e-05 -408.81795 0 455811 -408.81795 -408.81795 1.1849096e-06 7.8101373e-06 -4.0648707e-06 -1.9053764e-07 -408.81795 0 Loop time of 28.6307 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.81628229 -408.81795116 -408.81795116 Force two-norm initial, final = 0.793684 9.37075e-09 Force max component initial, final = 0.680576 6.65016e-09 Final line search alpha, max atom move = 1 6.65016e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.312 | 26.312 | 26.312 | 0.0 | 91.90 Neigh | 0.73933 | 0.73933 | 0.73933 | 0.0 | 2.58 Comm | 0.51703 | 0.51703 | 0.51703 | 0.0 | 1.81 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.00 Other | | 1.061 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455811 -408.75885 -408.75885 115.8189 -289.69208 57.91123 579.23756 -408.75885 0 455900 -408.75972 -408.75972 14.840087 24.281494 18.28255 1.9562164 -408.75972 0 456000 -408.75973 -408.75973 -0.89014131 -2.3790639 -0.27172321 -0.01963687 -408.75973 0 456100 -408.75973 -408.75973 -0.66511907 -0.74760427 -0.76313702 -0.48461592 -408.75973 0 456200 -408.75973 -408.75973 -0.025722968 -0.030238037 -0.020388105 -0.026542762 -408.75973 0 456300 -408.75973 -408.75973 -0.00052984082 -0.00060179492 -0.00047059606 -0.00051713148 -408.75973 0 456400 -408.75973 -408.75973 -5.1996041e-07 -7.1603705e-07 -3.5056557e-07 -4.9327862e-07 -408.75973 0 456489 -408.75973 -408.75973 1.5839706e-08 6.8082767e-09 9.8301484e-09 3.0880694e-08 -408.75973 0 Loop time of 31.1118 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 = -408.758846049 -408.759726882 -408.759726882 Force two-norm initial, final = 0.575286 3.11957e-11 Force max component initial, final = 0.493131 2.62886e-11 Final line search alpha, max atom move = 1 2.62886e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.027 | 29.027 | 29.027 | 0.0 | 93.30 Neigh | 0.51363 | 0.51363 | 0.51363 | 0.0 | 1.65 Comm | 0.34859 | 0.34859 | 0.34859 | 0.0 | 1.12 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.00 Other | | 1.22 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 456489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456489 -408.72498 -408.72498 70.645545 -167.9941 35.112621 344.81811 -408.72498 0 456500 -408.72523 -408.72523 -11.655649 -18.624705 -7.7156583 -8.6265832 -408.72523 0 456600 -408.7253 -408.7253 -0.81779434 2.0557466 -4.5912298 0.08210017 -408.7253 0 456700 -408.7253 -408.7253 -0.2821482 -0.85509294 0.19017512 -0.18152679 -408.7253 0 456800 -408.7253 -408.7253 -0.44550061 -0.67950827 -0.004873879 -0.65211969 -408.7253 0 456900 -408.7253 -408.7253 0.46800876 -0.89674599 0.64444827 1.656324 -408.7253 0 457000 -408.7253 -408.7253 0.010219136 0.01289817 0.0011998913 0.016559347 -408.7253 0 457100 -408.7253 -408.7253 0.00016989279 0.00056034454 -0.00032708348 0.00027641732 -408.7253 0 457200 -408.7253 -408.7253 -1.6449709e-07 -1.0289731e-05 9.9253064e-06 -1.2906703e-07 -408.7253 0 457300 -408.7253 -408.7253 5.8582091e-09 1.4696328e-07 -7.5977223e-08 -5.3411425e-08 -408.7253 0 457336 -408.7253 -408.7253 1.7659153e-09 -1.2897974e-09 -2.8980551e-09 9.4855985e-09 -408.7253 0 Loop time of 38.8093 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.724983212 -408.725299456 -408.725299456 Force two-norm initial, final = 0.340988 1.68933e-11 Force max component initial, final = 0.293591 8.07612e-12 Final line search alpha, max atom move = 1 8.07612e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.31 | 36.31 | 36.31 | 0.0 | 93.56 Neigh | 0.41238 | 0.41238 | 0.41238 | 0.0 | 1.06 Comm | 0.65272 | 0.65272 | 0.65272 | 0.0 | 1.68 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.01 Other | | 1.432 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457336 -408.71566 -408.71566 20.930323 -44.464532 10.269185 96.986316 -408.71566 0 457400 -408.71569 -408.71569 -5.8001421 -6.9213747 -10.732873 0.25382132 -408.71569 0 457500 -408.71569 -408.71569 0.065615987 1.1996859 -1.117256 0.114418 -408.71569 0 457600 -408.71569 -408.71569 0.051199441 0.044317096 -0.030016026 0.13929725 -408.71569 0 457700 -408.71569 -408.71569 -0.0063796646 -0.0031841347 -0.016890236 0.00093537694 -408.71569 0 457800 -408.71569 -408.71569 2.7984298e-06 -3.0936491e-05 7.3649322e-05 -3.4317542e-05 -408.71569 0 457900 -408.71569 -408.71569 -5.7281162e-08 -1.2739603e-07 6.2630121e-08 -1.0707757e-07 -408.71569 0 457979 -408.71569 -408.71569 -3.2883683e-09 8.619433e-09 4.3541986e-09 -2.2838737e-08 -408.71569 0 Loop time of 29.2664 on 1 procs for 643 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.71565792 -408.715693732 -408.715693732 Force two-norm initial, final = 0.0965316 2.14082e-11 Force max component initial, final = 0.0825832 1.94469e-11 Final line search alpha, max atom move = 1 1.94469e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.488 | 27.488 | 27.488 | 0.0 | 93.92 Neigh | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.41 Comm | 0.50075 | 0.50075 | 0.50075 | 0.0 | 1.71 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 1.154 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457979 -408.73113 -408.73113 -29.367791 78.831195 -13.87029 -153.06428 -408.73113 0 458000 -408.73119 -408.73119 43.319966 35.39701 35.598417 58.964473 -408.73119 0 458100 -408.7312 -408.7312 1.3153799 2.6997602 -0.052102121 1.2984815 -408.7312 0 458200 -408.7312 -408.7312 0.88606707 0.0049881474 1.3698341 1.283379 -408.7312 0 458300 -408.7312 -408.7312 0.23020248 0.65517021 -0.26454978 0.29998702 -408.7312 0 458400 -408.7312 -408.7312 -0.011973694 -0.13785716 0.059389557 0.042546523 -408.7312 0 458500 -408.7312 -408.7312 -0.00068018467 0.0066227461 -0.0035373438 -0.0051259564 -408.7312 0 458600 -408.7312 -408.7312 0.00041009517 0.00031682493 0.00054066726 0.00037279333 -408.7312 0 458700 -408.7312 -408.7312 5.9001848e-07 6.1833611e-07 5.8318934e-07 5.6852998e-07 -408.7312 0 458786 -408.7312 -408.7312 1.5851635e-07 3.5880344e-07 -1.3080269e-07 2.4754831e-07 -408.7312 0 Loop time of 36.7177 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.731126667 -408.731199968 -408.731199968 Force two-norm initial, final = 0.153736 3.90101e-10 Force max component initial, final = 0.130336 3.05507e-10 Final line search alpha, max atom move = 1 3.05507e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.533 | 34.533 | 34.533 | 0.0 | 94.05 Neigh | 0.20444 | 0.20444 | 0.20444 | 0.0 | 0.56 Comm | 0.59938 | 0.59938 | 0.59938 | 0.0 | 1.63 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.01 Other | | 1.378 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458786 -408.77093 -408.77093 -77.238366 199.3439 -39.668752 -391.39025 -408.77093 0 458800 -408.77126 -408.77126 45.607272 52.293533 23.835775 60.692509 -408.77126 0 458900 -408.77134 -408.77134 -4.7597452 0.3485336 -9.4547118 -5.1730574 -408.77134 0 459000 -408.77135 -408.77135 2.4664121 1.9623612 4.0521863 1.3846887 -408.77135 0 459100 -408.77135 -408.77135 -0.016258946 0.008070676 0.010743945 -0.067591459 -408.77135 0 459177 -408.77135 -408.77135 0.0018911873 0.0024903663 0.002627188 0.00055600751 -408.77135 0 Loop time of 18.365 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 = -408.770926394 -408.77134529 -408.77134529 Force two-norm initial, final = 0.390305 3.47473e-06 Force max component initial, final = 0.333263 2.23693e-06 Final line search alpha, max atom move = 1 2.23693e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.611 | 16.611 | 16.611 | 0.0 | 90.45 Neigh | 0.62671 | 0.62671 | 0.62671 | 0.0 | 3.41 Comm | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.75 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.8053 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459177 -408.83395 -408.83395 -121.41671 309.76475 -59.314369 -614.70053 -408.83395 0 459200 -408.83485 -408.83485 -76.969323 -76.509085 -89.409472 -64.989411 -408.83485 0 459300 -408.83497 -408.83497 6.5397094 8.722998 5.6898471 5.2062832 -408.83497 0 459400 -408.83497 -408.83497 2.1241502 1.9644151 2.1278585 2.280177 -408.83497 0 459500 -408.83497 -408.83497 -0.16028669 -0.095620822 -0.15837524 -0.22686401 -408.83497 0 459600 -408.83497 -408.83497 -0.0023321368 0.0023833081 -0.0016302774 -0.0077494411 -408.83497 0 459700 -408.83497 -408.83497 1.0863022e-06 9.8798352e-07 -1.5871521e-05 1.8142444e-05 -408.83497 0 459800 -408.83497 -408.83497 9.8367922e-08 8.7127286e-08 1.2421366e-07 8.376282e-08 -408.83497 0 459900 -408.83497 -408.83497 2.6649784e-09 1.6366156e-08 -9.0151529e-09 6.4393209e-10 -408.83497 0 459977 -408.83497 -408.83497 -1.4777074e-08 -2.2113549e-08 -9.0290401e-09 -1.3188634e-08 -408.83497 0 Loop time of 36.9366 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.833947041 -408.834974612 -408.834974612 Force two-norm initial, final = 0.611151 2.46492e-11 Force max component initial, final = 0.523369 1.88235e-11 Final line search alpha, max atom move = 1 1.88235e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.185 | 34.185 | 34.185 | 0.0 | 92.55 Neigh | 0.70466 | 0.70466 | 0.70466 | 0.0 | 1.91 Comm | 0.40051 | 0.40051 | 0.40051 | 0.0 | 1.08 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.01 Other | | 1.643 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 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 : 459977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459977 -408.91817 -408.91817 -163.53904 406.27235 -80.556242 -816.33322 -408.91817 0 460000 -408.91976 -408.91976 -98.335499 -108.36798 -108.87125 -77.767271 -408.91976 0 460100 -408.91999 -408.91999 0.7149514 1.3666281 6.6730441 -5.894818 -408.91999 0 460200 -408.92 -408.92 -2.8980449 0.5022339 -8.2458897 -0.95047883 -408.92 0 460300 -408.92 -408.92 -0.8766376 -0.76682254 -1.5387291 -0.32436115 -408.92 0 460389 -408.92 -408.92 0.014584146 0.06200762 -0.050161923 0.031906739 -408.92 0 Loop time of 19.8966 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 = -408.918173478 -408.919997338 -408.919997338 Force two-norm initial, final = 0.809619 7.49925e-05 Force max component initial, final = 0.694963 5.27714e-05 Final line search alpha, max atom move = 1 5.27714e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.685 | 17.685 | 17.685 | 0.0 | 88.88 Neigh | 1.0291 | 1.0291 | 1.0291 | 0.0 | 5.17 Comm | 0.41917 | 0.41917 | 0.41917 | 0.0 | 2.11 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.7619 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 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 : 460389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460389 -409.02068 -409.02068 -195.83552 488.8772 -95.882656 -980.50111 -409.02068 0 460400 -409.02279 -409.02279 61.623278 22.180802 166.20857 -3.5195427 -409.02279 0 460500 -409.02335 -409.02335 1.9261727 3.2736651 -7.8255311 10.330384 -409.02335 0 460600 -409.02336 -409.02336 -0.6711407 -4.4876661 0.96419953 1.5100444 -409.02336 0 460700 -409.02336 -409.02336 0.65811314 0.27584423 0.38572935 1.3127659 -409.02336 0 460800 -409.02336 -409.02336 -0.094262421 -0.073420956 -0.093754883 -0.11561142 -409.02336 0 460900 -409.02336 -409.02336 0.00050162905 0.00027984026 0.00045573387 0.00076931302 -409.02336 0 461000 -409.02336 -409.02336 4.6819631e-05 7.534895e-07 8.8835201e-05 5.0870204e-05 -409.02336 0 461015 -409.02336 -409.02336 -6.5100569e-06 1.5872852e-05 -2.5568889e-05 -9.8341337e-06 -409.02336 0 Loop time of 29.3087 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 = -409.02068169 -409.023360922 -409.023360922 Force two-norm initial, final = 0.972807 2.70813e-08 Force max component initial, final = 0.834593 2.17621e-08 Final line search alpha, max atom move = 1 2.17621e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 91.94 Neigh | 0.83869 | 0.83869 | 0.83869 | 0.0 | 2.86 Comm | 0.40099 | 0.40099 | 0.40099 | 0.0 | 1.37 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.07 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 1.101 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 461015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461015 -409.13723 -409.13723 -221.03568 541.24482 -104.41752 -1099.9344 -409.13723 0 461100 -409.14058 -409.14058 -14.358084 -66.4067 -14.04539 37.377838 -409.14058 0 461200 -409.14066 -409.14066 -3.4028062 -5.6290587 -2.9005111 -1.6788487 -409.14066 0 461300 -409.14067 -409.14067 -0.18778645 -1.1052502 -1.3036103 1.8455012 -409.14067 0 461400 -409.14067 -409.14067 0.0011130463 -0.49735865 0.20826988 0.29242791 -409.14067 0 461500 -409.14067 -409.14067 -0.0010622006 -0.0032859767 -0.00085623133 0.00095560608 -409.14067 0 461600 -409.14067 -409.14067 8.558349e-05 -5.1587561e-05 0.00013028626 0.00017805177 -409.14067 0 461700 -409.14067 -409.14067 3.5938627e-06 -3.5546404e-07 9.7595283e-06 1.3775239e-06 -409.14067 0 461800 -409.14067 -409.14067 -3.0177976e-08 -4.0268821e-08 -2.1589123e-08 -2.8675985e-08 -409.14067 0 461836 -409.14067 -409.14067 -6.1884118e-08 -2.5746194e-08 6.6559238e-10 -1.6057175e-07 -409.14067 0 Loop time of 38.7763 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 = -409.137230182 -409.140671162 -409.140671162 Force two-norm initial, final = 1.08868 1.40806e-10 Force max component initial, final = 0.93608 1.36671e-10 Final line search alpha, max atom move = 1 1.36671e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.101 | 35.101 | 35.101 | 0.0 | 90.52 Neigh | 1.6705 | 1.6705 | 1.6705 | 0.0 | 4.31 Comm | 0.5882 | 0.5882 | 0.5882 | 0.0 | 1.52 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.06 Other | | 1.394 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 144 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 : 461836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461836 -409.26215 -409.26215 -232.04505 570.75219 -108.09524 -1158.7921 -409.26215 0 461900 -409.26595 -409.26595 -9.9764388 -18.216901 19.122817 -30.835233 -409.26595 0 462000 -409.26607 -409.26607 -2.3576132 1.4869134 -3.6073794 -4.9523737 -409.26607 0 462100 -409.26607 -409.26607 0.4442521 2.0168842 -0.59862832 -0.085499538 -409.26607 0 462200 -409.26607 -409.26607 -0.04978132 -1.3428431 0.91347197 0.28002713 -409.26607 0 462300 -409.26607 -409.26607 0.0057489379 0.0084415645 0.0053361833 0.003469066 -409.26607 0 462400 -409.26607 -409.26607 4.649612e-07 -3.1695221e-07 -1.9299452e-06 3.6417811e-06 -409.26607 0 462500 -409.26607 -409.26607 -2.3116715e-07 -5.5576846e-07 -2.9921742e-07 1.6148443e-07 -409.26607 0 462579 -409.26607 -409.26607 2.6303195e-09 1.0814534e-08 2.5684708e-09 -5.4920465e-09 -409.26607 0 Loop time of 34.5571 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 = -409.26214871 -409.266072405 -409.266072405 Force two-norm initial, final = 1.14753 1.19486e-11 Force max component initial, final = 0.985969 9.19712e-12 Final line search alpha, max atom move = 1 9.19712e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.759 | 31.759 | 31.759 | 0.0 | 91.90 Neigh | 0.91787 | 0.91787 | 0.91787 | 0.0 | 2.66 Comm | 0.62139 | 0.62139 | 0.62139 | 0.0 | 1.80 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.042437 | 0.042437 | 0.042437 | 0.0 | 0.12 Other | | 1.216 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 462579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462579 -409.3881 -409.3881 -232.43243 557.0004 -102.67197 -1151.6257 -409.3881 0 462600 -409.39144 -409.39144 293.19581 237.60364 245.89465 396.08915 -409.39144 0 462700 -409.39205 -409.39205 3.6362815 7.6240687 24.365419 -21.080643 -409.39205 0 462800 -409.39207 -409.39207 -1.1697271 -1.6130183 -6.5353462 4.6391832 -409.39207 0 462900 -409.39207 -409.39207 1.4136196 1.3233172 -2.4454939 5.3630355 -409.39207 0 463000 -409.39207 -409.39207 0.21762597 0.54448761 0.32637049 -0.21798018 -409.39207 0 463100 -409.39207 -409.39207 0.11483656 -0.65589824 -0.2578906 1.2582985 -409.39207 0 463200 -409.39207 -409.39207 0.028288651 -0.14581192 -0.031585135 0.26226301 -409.39207 0 463300 -409.39207 -409.39207 -0.01827582 -0.064741623 0.0027299571 0.0071842054 -409.39207 0 463400 -409.39207 -409.39207 -0.064375292 -0.05640254 -0.082821037 -0.053902298 -409.39207 0 463500 -409.39207 -409.39207 -4.6468962e-05 -6.1797116e-05 4.3132487e-05 -0.00012074226 -409.39207 0 463600 -409.39207 -409.39207 -5.1835735e-05 -9.5910482e-05 -6.7736435e-05 8.1397126e-06 -409.39207 0 463700 -409.39207 -409.39207 -2.0192329e-08 6.0780974e-07 -6.9604923e-07 2.7662511e-08 -409.39207 0 463715 -409.39207 -409.39207 -2.4285953e-07 3.8395705e-07 -9.5919007e-07 -1.5334557e-07 -409.39207 0 Loop time of 52.9984 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.388095934 -409.392068495 -409.392068495 Force two-norm initial, final = 1.13691 8.93571e-10 Force max component initial, final = 0.979665 8.15894e-10 Final line search alpha, max atom move = 1 8.15894e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.205 | 48.205 | 48.205 | 0.0 | 90.96 Neigh | 1.7203 | 1.7203 | 1.7203 | 0.0 | 3.25 Comm | 0.93464 | 0.93464 | 0.93464 | 0.0 | 1.76 Output | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.00 Modify | 0.0024829 | 0.0024829 | 0.0024829 | 0.0 | 0.00 Other | | 2.135 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 153 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 : 463715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463715 -409.50631 -409.50631 -215.54046 505.40012 -87.512103 -1064.5094 -409.50631 0 463800 -409.50975 -409.50975 -3.9356315 -1.1086442 -8.1521077 -2.5461425 -409.50975 0 463900 -409.50979 -409.50979 1.6748783 1.5735276 2.1871535 1.2639538 -409.50979 0 464000 -409.50979 -409.50979 -0.080240955 -0.36486543 0.10969914 0.014443426 -409.50979 0 464100 -409.50979 -409.50979 -0.0019153151 -0.045512799 0.040941552 -0.0011746987 -409.50979 0 464200 -409.50979 -409.50979 0.00012427588 -0.00019199706 0.00029717098 0.00026765371 -409.50979 0 464300 -409.50979 -409.50979 -6.4285015e-05 1.087643e-05 -8.8079291e-06 -0.00019492355 -409.50979 0 464400 -409.50979 -409.50979 -8.3402545e-07 1.0710576e-07 -1.826538e-06 -7.8264411e-07 -409.50979 0 464500 -409.50979 -409.50979 -2.7552211e-08 -6.7137473e-09 -4.4707123e-08 -3.1235762e-08 -409.50979 0 464573 -409.50979 -409.50979 5.125296e-09 1.7148742e-09 9.6241897e-09 4.036824e-09 -409.50979 0 Loop time of 39.5297 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.506306811 -409.509789654 -409.509789654 Force two-norm initial, final = 1.04772 1.13081e-11 Force max component initial, final = 0.905371 8.1848e-12 Final line search alpha, max atom move = 1 8.1848e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.69 | 36.69 | 36.69 | 0.0 | 92.82 Neigh | 0.79245 | 0.79245 | 0.79245 | 0.0 | 2.00 Comm | 0.47643 | 0.47643 | 0.47643 | 0.0 | 1.21 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.06 Other | | 1.548 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 464573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464573 -409.60706 -409.60706 -184.40873 412.28863 -62.926853 -902.58797 -409.60706 0 464600 -409.6093 -409.6093 -32.093095 -34.975751 -240.06426 178.76072 -409.6093 0 464700 -409.60958 -409.60958 -3.0530364 -16.474133 9.5406371 -2.225613 -409.60958 0 464800 -409.60959 -409.60959 0.40266897 6.7874398 -2.0000185 -3.5794144 -409.60959 0 464900 -409.60959 -409.60959 0.727632 -0.20334484 0.73697071 1.6492701 -409.60959 0 465000 -409.60959 -409.60959 -0.25109157 -0.61254405 0.15130911 -0.29203976 -409.60959 0 465100 -409.60959 -409.60959 -0.090426575 -0.061770729 -0.093718261 -0.11579073 -409.60959 0 465200 -409.60959 -409.60959 0.010494191 0.0066284355 0.010124392 0.014729746 -409.60959 0 465300 -409.60959 -409.60959 3.555698e-05 -0.00045334762 0.000638486 -7.8467442e-05 -409.60959 0 465378 -409.60959 -409.60959 -8.3278119e-07 -4.8094742e-06 3.3899602e-06 -1.0788295e-06 -409.60959 0 Loop time of 37.2374 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 = -409.607061576 -409.609594325 -409.609594325 Force two-norm initial, final = 0.882167 5.11624e-09 Force max component initial, final = 0.767513 4.08809e-09 Final line search alpha, max atom move = 1 4.08809e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.234 | 34.234 | 34.234 | 0.0 | 91.94 Neigh | 0.96499 | 0.96499 | 0.96499 | 0.0 | 2.59 Comm | 0.63528 | 0.63528 | 0.63528 | 0.0 | 1.71 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.00 Other | | 1.401 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 465378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465378 -409.6808 -409.6808 -133.60546 278.19257 -26.167162 -652.84179 -409.6808 0 465400 -409.68194 -409.68194 6.5287915 -30.539064 -98.488003 148.61344 -409.68194 0 465500 -409.68216 -409.68216 1.9008626 -2.3117492 4.2208537 3.7934831 -409.68216 0 465600 -409.68216 -409.68216 2.4005259 3.7278061 -0.25180043 3.725572 -409.68216 0 465700 -409.68216 -409.68216 -0.82149598 -0.39525618 -1.9809758 -0.088255982 -409.68216 0 465800 -409.68216 -409.68216 -0.023772363 -0.034866729 0.051234709 -0.08768507 -409.68216 0 465900 -409.68216 -409.68216 -0.00048834563 -0.00060553826 -0.0016210222 0.00076152361 -409.68216 0 466000 -409.68216 -409.68216 -0.00064084078 -0.00042128315 -0.00071190254 -0.00078933663 -409.68216 0 466100 -409.68216 -409.68216 6.3345681e-05 5.9110159e-05 2.3967333e-05 0.00010695955 -409.68216 0 466200 -409.68216 -409.68216 -2.2162962e-08 -1.7938761e-09 -3.9569844e-08 -2.5125164e-08 -409.68216 0 466233 -409.68216 -409.68216 1.1408551e-08 1.5310889e-08 6.658495e-09 1.2256269e-08 -409.68216 0 Loop time of 39.3335 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 = -409.680801617 -409.682161123 -409.682161123 Force two-norm initial, final = 0.63135 1.78727e-11 Force max component initial, final = 0.555057 1.30139e-11 Final line search alpha, max atom move = 1 1.30139e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.592 | 36.592 | 36.592 | 0.0 | 93.03 Neigh | 0.63079 | 0.63079 | 0.63079 | 0.0 | 1.60 Comm | 0.53175 | 0.53175 | 0.53175 | 0.0 | 1.35 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.00 Other | | 1.577 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466233 -409.71975 -409.71975 -69.838977 115.10219 17.203421 -341.82254 -409.71975 0 466300 -409.72012 -409.72012 0.21920173 17.561318 -10.687824 -6.2158891 -409.72012 0 466400 -409.72014 -409.72014 -3.9720698 3.3022371 -9.7314988 -5.4869476 -409.72014 0 466500 -409.72014 -409.72014 0.31469026 0.23365828 1.7327526 -1.0223401 -409.72014 0 466600 -409.72014 -409.72014 0.026147722 -0.15973562 -0.035843936 0.27402273 -409.72014 0 466700 -409.72014 -409.72014 0.0060382412 0.0074970715 0.0031252285 0.0074924235 -409.72014 0 466800 -409.72014 -409.72014 1.8461258e-06 -4.4671875e-06 1.0400015e-05 -3.944507e-07 -409.72014 0 466854 -409.72014 -409.72014 6.7742072e-07 1.8082875e-06 -1.8919808e-07 4.1317279e-07 -409.72014 0 Loop time of 30.2895 on 1 procs for 621 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 = -409.719745752 -409.720138528 -409.720138528 Force two-norm initial, final = 0.322827 1.63042e-09 Force max component initial, final = 0.290591 1.53706e-09 Final line search alpha, max atom move = 1 1.53706e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.687 | 27.687 | 27.687 | 0.0 | 91.41 Neigh | 0.83853 | 0.83853 | 0.83853 | 0.0 | 2.77 Comm | 0.54224 | 0.54224 | 0.54224 | 0.0 | 1.79 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.00 Other | | 1.22 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 466854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466854 -409.71978 -409.71978 0.22301191 -70.621374 67.158003 4.1324071 -409.71978 0 466900 -409.71981 -409.71981 -0.78924419 1.3638968 -2.373998 -1.3576314 -409.71981 0 467000 -409.71981 -409.71981 0.27140772 0.89876764 -0.0023335615 -0.082210911 -409.71981 0 467100 -409.71981 -409.71981 0.022938924 0.43448954 -0.13438615 -0.23128661 -409.71981 0 467200 -409.71981 -409.71981 -0.059722888 -0.039963787 -0.13361217 -0.0055927078 -409.71981 0 467300 -409.71981 -409.71981 6.4941546e-05 0.0020876483 -0.0036262245 0.0017334008 -409.71981 0 467400 -409.71981 -409.71981 -0.0001126539 -0.00024140057 -1.1507719e-05 -8.5053397e-05 -409.71981 0 467432 -409.71981 -409.71981 -0.00014172123 -0.00020883105 -7.632836e-05 -0.00014000428 -409.71981 0 Loop time of 27.4806 on 1 procs for 578 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 = -409.719776011 -409.719808496 -409.719808496 Force two-norm initial, final = 0.0875708 2.87119e-07 Force max component initial, final = 0.0600335 1.77529e-07 Final line search alpha, max atom move = 1 1.77529e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.033 | 26.033 | 26.033 | 0.0 | 94.73 Neigh | 0.048562 | 0.048562 | 0.048562 | 0.0 | 0.18 Comm | 0.40794 | 0.40794 | 0.40794 | 0.0 | 1.48 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.15 Other | | 0.9502 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467432 -409.68154 -409.68154 69.794811 -250.37185 111.81343 347.94285 -409.68154 0 467500 -409.68195 -409.68195 17.360045 -1.6128643 36.064459 17.628539 -409.68195 0 467600 -409.68195 -409.68195 -0.24087878 -0.56745326 0.84094374 -0.99612683 -409.68195 0 467700 -409.68196 -409.68196 0.32199747 1.3452072 0.14730117 -0.52651598 -409.68196 0 467800 -409.68196 -409.68196 -0.15485212 -1.537406 0.5169937 0.55585597 -409.68196 0 467900 -409.68196 -409.68196 -0.0093698549 -0.020291129 -0.055393927 0.047575491 -409.68196 0 468000 -409.68196 -409.68196 -0.0074458632 0.0017339361 -0.02747548 0.0034039541 -409.68196 0 468100 -409.68196 -409.68196 -0.00015424413 0.00012318198 -3.4136938e-05 -0.00055177744 -409.68196 0 468200 -409.68196 -409.68196 1.438329e-08 -5.9383445e-09 -1.4308446e-08 6.339666e-08 -409.68196 0 468300 -409.68196 -409.68196 1.3850759e-08 1.7360994e-08 3.2059049e-10 2.3870691e-08 -409.68196 0 468370 -409.68196 -409.68196 9.57664e-09 1.8148303e-08 6.2364828e-09 4.3451347e-09 -409.68196 0 Loop time of 44.9878 on 1 procs for 938 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 = -409.681539493 -409.681955698 -409.681955698 Force two-norm initial, final = 0.39023 1.81858e-11 Force max component initial, final = 0.295778 1.54305e-11 Final line search alpha, max atom move = 1 1.54305e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.186 | 42.186 | 42.186 | 0.0 | 93.77 Neigh | 0.24191 | 0.24191 | 0.24191 | 0.0 | 0.54 Comm | 0.62112 | 0.62112 | 0.62112 | 0.0 | 1.38 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.022776 | 0.022776 | 0.022776 | 0.0 | 0.05 Other | | 1.915 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 468370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468370 -409.61035 -409.61035 131.68716 -408.93 151.24016 652.75132 -409.61035 0 468400 -409.6116 -409.6116 -30.146379 12.798095 -89.376125 -13.861106 -409.6116 0 468500 -409.61169 -409.61169 0.93768087 -9.1460456 -6.621054 18.580142 -409.61169 0 468600 -409.61169 -409.61169 0.49426683 -0.091146816 -1.0141521 2.5880994 -409.61169 0 468700 -409.61169 -409.61169 -0.099756992 -0.37180858 0.68658446 -0.61404686 -409.61169 0 468800 -409.61169 -409.61169 -0.051611897 -0.021321228 -0.062883265 -0.070631197 -409.61169 0 468900 -409.61169 -409.61169 0.031925467 0.038019821 0.0069169424 0.050839638 -409.61169 0 468943 -409.61169 -409.61169 0.0015849213 0.0043044152 0.0089308273 -0.0084804787 -409.61169 0 Loop time of 28.5614 on 1 procs for 573 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 = -409.61035497 -409.611694944 -409.611694944 Force two-norm initial, final = 0.692731 2.18378e-05 Force max component initial, final = 0.554918 7.5922e-06 Final line search alpha, max atom move = 1 7.5922e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.219 | 26.219 | 26.219 | 0.0 | 91.80 Neigh | 1.0614 | 1.0614 | 1.0614 | 0.0 | 3.72 Comm | 0.4037 | 0.4037 | 0.4037 | 0.0 | 1.41 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.00 Other | | 0.8762 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 468943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468943 -409.5149 -409.5149 180.45835 -525.0289 177.1701 889.23386 -409.5149 0 469000 -409.5172 -409.5172 -4.5202788 56.118999 -34.525225 -35.15461 -409.5172 0 469100 -409.51728 -409.51728 0.57950534 0.087829429 0.48275284 1.1679338 -409.51728 0 469200 -409.51728 -409.51728 0.2581907 2.6839384 -0.74027269 -1.1690936 -409.51728 0 469300 -409.51728 -409.51728 0.0027412938 0.078647272 -0.069251241 -0.0011721499 -409.51728 0 469400 -409.51728 -409.51728 0.0083289655 0.0056912807 0.0040851222 0.015210494 -409.51728 0 469500 -409.51728 -409.51728 -1.2570668e-06 6.9604834e-06 3.8992506e-06 -1.4630934e-05 -409.51728 0 469516 -409.51728 -409.51728 3.7629275e-05 -3.7110809e-05 -8.9694258e-05 0.00023969289 -409.51728 0 Loop time of 27.0135 on 1 procs for 573 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 = -409.514898029 -409.51727951 -409.51727951 Force two-norm initial, final = 0.925353 2.20621e-07 Force max component initial, final = 0.756036 2.03759e-07 Final line search alpha, max atom move = 1 2.03759e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.756 | 24.756 | 24.756 | 0.0 | 91.64 Neigh | 0.85952 | 0.85952 | 0.85952 | 0.0 | 3.18 Comm | 0.49634 | 0.49634 | 0.49634 | 0.0 | 1.84 Output | 0.016564 | 0.016564 | 0.016564 | 0.0 | 0.06 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.00 Other | | 0.8836 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469516 -409.40511 -409.40511 211.63428 -597.54407 191.03764 1041.4093 -409.40511 0 469600 -409.40823 -409.40823 -18.427739 -46.003396 -34.300038 25.020216 -409.40823 0 469700 -409.40827 -409.40827 1.1304707 -2.0655557 3.1210819 2.335886 -409.40827 0 469800 -409.40827 -409.40827 0.59851723 1.5094703 0.60786287 -0.32178144 -409.40827 0 469900 -409.40827 -409.40827 -0.057884965 -0.0047017855 -0.08846965 -0.08048346 -409.40827 0 470000 -409.40827 -409.40827 0.019681847 0.023390969 0.010688413 0.024966158 -409.40827 0 470100 -409.40827 -409.40827 0.0047292013 0.0027932675 0.0023881861 0.0090061503 -409.40827 0 470200 -409.40827 -409.40827 0.0002115995 6.2734185e-05 0.0003025268 0.00026953752 -409.40827 0 470300 -409.40827 -409.40827 -1.9725435e-07 2.1438866e-07 -5.5938917e-07 -2.4676255e-07 -409.40827 0 470307 -409.40827 -409.40827 4.4818896e-08 8.8378995e-09 2.8216433e-08 9.7402355e-08 -409.40827 0 Loop time of 36.3957 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.405114372 -409.408268229 -409.408268229 Force two-norm initial, final = 1.07384 1.23726e-10 Force max component initial, final = 0.885545 8.28109e-11 Final line search alpha, max atom move = 1 8.28109e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.669 | 33.669 | 33.669 | 0.0 | 92.51 Neigh | 0.74535 | 0.74535 | 0.74535 | 0.0 | 2.05 Comm | 0.6276 | 0.6276 | 0.6276 | 0.0 | 1.72 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.00 Other | | 1.352 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470307 -409.29066 -409.29066 220.99304 -624.50119 190.23454 1097.2458 -409.29066 0 470400 -409.29405 -409.29405 20.735136 23.407446 21.052715 17.745247 -409.29405 0 470500 -409.29409 -409.29409 -1.1097751 -5.524042 -0.11374019 2.3084568 -409.29409 0 470600 -409.29409 -409.29409 0.081682083 0.34699102 -0.012018962 -0.089925811 -409.29409 0 470700 -409.29409 -409.29409 -0.0088755283 0.040671212 0.025548542 -0.092846339 -409.29409 0 470800 -409.29409 -409.29409 7.1993964e-05 0.00010219907 -9.8026269e-05 0.00021180909 -409.29409 0 470900 -409.29409 -409.29409 3.0973696e-05 9.6142731e-05 0.00012934383 -0.00013256547 -409.29409 0 471000 -409.29409 -409.29409 -1.2108836e-06 -1.959513e-06 -3.3564974e-07 -1.337488e-06 -409.29409 0 471100 -409.29409 -409.29409 -4.1213937e-10 5.8416139e-08 -7.2602266e-08 1.2949709e-08 -409.29409 0 471127 -409.29409 -409.29409 1.5259016e-08 2.929898e-08 6.8151135e-09 9.6629543e-09 -409.29409 0 Loop time of 37.9805 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 = -409.29065792 -409.294086206 -409.294086206 Force two-norm initial, final = 1.12793 2.7175e-11 Force max component initial, final = 0.933186 2.49304e-11 Final line search alpha, max atom move = 1 2.49304e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.208 | 35.208 | 35.208 | 0.0 | 92.70 Neigh | 0.73766 | 0.73766 | 0.73766 | 0.0 | 1.94 Comm | 0.72145 | 0.72145 | 0.72145 | 0.0 | 1.90 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.00 Other | | 1.312 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471127 -409.17987 -409.17987 216.72794 -606.57496 179.55368 1077.2051 -409.17987 0 471200 -409.18304 -409.18304 -25.913726 -115.42154 -74.747121 112.42748 -409.18304 0 471300 -409.1831 -409.1831 -0.17675149 0.26901566 -0.45557966 -0.34369048 -409.1831 0 471400 -409.1831 -409.1831 -0.062718853 0.031719482 -0.091677165 -0.12819888 -409.1831 0 471500 -409.1831 -409.1831 0.0024792612 0.0022352493 0.0023808583 0.0028216762 -409.1831 0 471562 -409.1831 -409.1831 -3.8104385e-08 2.6156528e-06 -3.1507606e-06 4.2079461e-07 -409.1831 0 Loop time of 20.1427 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 = -409.179874329 -409.183098138 -409.183098138 Force two-norm initial, final = 1.10339 3.57526e-09 Force max component initial, final = 0.91631 2.6803e-09 Final line search alpha, max atom move = 1 2.6803e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 91.82 Neigh | 0.54238 | 0.54238 | 0.54238 | 0.0 | 2.69 Comm | 0.36018 | 0.36018 | 0.36018 | 0.0 | 1.79 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.00 Other | | 0.7442 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 471562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471562 -409.0795 -409.0795 198.87155 -549.44458 159.70991 986.34931 -409.0795 0 471600 -409.08203 -409.08203 36.648671 91.73089 -44.061186 62.27631 -409.08203 0 471700 -409.08215 -409.08215 4.6567234 6.5452928 6.4847432 0.94013414 -409.08215 0 471800 -409.08215 -409.08215 1.2775481 2.3900921 1.7760197 -0.33346739 -409.08215 0 471900 -409.08215 -409.08215 0.98479895 1.8266171 -0.33999285 1.4677726 -409.08215 0 472000 -409.08216 -409.08216 0.027087054 -0.052685306 0.01456744 0.11937903 -409.08216 0 472100 -409.08216 -409.08216 0.0034550264 -0.0067195285 -0.022647451 0.039732059 -409.08216 0 472200 -409.08216 -409.08216 0.0087466646 0.024320497 -0.022688662 0.02460816 -409.08216 0 472300 -409.08216 -409.08216 -0.00011053058 0.00043304198 0.00055830125 -0.001322935 -409.08216 0 472400 -409.08216 -409.08216 -5.1746066e-08 -2.2196641e-07 9.7833288e-08 -3.1105079e-08 -409.08216 0 472486 -409.08216 -409.08216 1.6240337e-08 2.5303118e-08 1.2270398e-08 1.1147494e-08 -409.08216 0 Loop time of 42.6463 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 = -409.079501026 -409.082155066 -409.082155066 Force two-norm initial, final = 1.00711 2.96891e-11 Force max component initial, final = 0.83918 2.15366e-11 Final line search alpha, max atom move = 1 2.15366e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.734 | 39.734 | 39.734 | 0.0 | 93.17 Neigh | 0.72728 | 0.72728 | 0.72728 | 0.0 | 1.71 Comm | 0.71997 | 0.71997 | 0.71997 | 0.0 | 1.69 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.00 Other | | 1.462 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472486 -408.99465 -408.99465 168.53739 -466.34576 131.88745 840.07047 -408.99465 0 472500 -408.99622 -408.99622 -10.326748 14.461293 -16.321496 -29.120042 -408.99622 0 472600 -408.99655 -408.99655 1.064933 2.2823527 -3.6159113 4.5283577 -408.99655 0 472700 -408.99655 -408.99655 -0.25402727 -0.93524992 0.63081011 -0.45764201 -408.99655 0 472800 -408.99655 -408.99655 -0.098475646 -0.037164247 -0.24032573 -0.017936964 -408.99655 0 472900 -408.99655 -408.99655 6.6825545e-05 -0.0004262385 -0.00014906308 0.00077577822 -408.99655 0 473000 -408.99655 -408.99655 1.5340594e-06 3.6373955e-06 4.2001283e-06 -3.2353456e-06 -408.99655 0 473100 -408.99655 -408.99655 -1.5391468e-07 2.9888269e-08 -3.451217e-07 -1.4651062e-07 -408.99655 0 473106 -408.99655 -408.99655 -1.327065e-08 -6.7517047e-09 -1.9980352e-08 -1.3079893e-08 -408.99655 0 Loop time of 28.5995 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 = -408.994646051 -408.996547666 -408.996547666 Force two-norm initial, final = 0.856459 3.06723e-11 Force max component initial, final = 0.714851 1.70031e-11 Final line search alpha, max atom move = 1 1.70031e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.524 | 26.524 | 26.524 | 0.0 | 92.74 Neigh | 0.55096 | 0.55096 | 0.55096 | 0.0 | 1.93 Comm | 0.36336 | 0.36336 | 0.36336 | 0.0 | 1.27 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.00 Other | | 1.16 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 473106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473106 -408.929 -408.929 131.1995 -358.88442 99.72423 652.75868 -408.929 0 473200 -408.93014 -408.93014 -9.147122 13.011927 -19.019164 -21.434129 -408.93014 0 473300 -408.93015 -408.93015 0.61788033 -1.6673894 2.0677031 1.4533273 -408.93015 0 473400 -408.93015 -408.93015 -0.086175246 0.54000072 -0.63066631 -0.16786015 -408.93015 0 473500 -408.93015 -408.93015 -0.005747728 0.005405402 0.012307481 -0.034956067 -408.93015 0 473600 -408.93015 -408.93015 -0.0015094857 -0.00051955576 -9.9851572e-05 -0.0039090498 -408.93015 0 473700 -408.93015 -408.93015 -3.9684779e-05 -9.9931598e-05 2.5703037e-05 -4.4825777e-05 -408.93015 0 473800 -408.93015 -408.93015 -2.7787443e-06 -1.032465e-05 4.707461e-06 -2.7190438e-06 -408.93015 0 473900 -408.93015 -408.93015 -1.5667358e-08 -1.0010605e-08 3.251747e-09 -4.0243215e-08 -408.93015 0 474000 -408.93015 -408.93015 3.7230015e-09 -3.8123842e-10 4.1724906e-09 7.3777522e-09 -408.93015 0 474100 -408.93015 -408.93015 1.2382986e-10 -4.7088268e-10 -5.4314608e-09 6.2738331e-09 -408.93015 0 Loop time of 45.3057 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 = -408.929002456 -408.930145694 -408.930145694 Force two-norm initial, final = 0.663773 8.0103e-12 Force max component initial, final = 0.555543 5.33907e-12 Final line search alpha, max atom move = 1 5.33907e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.25 | 42.25 | 42.25 | 0.0 | 93.25 Neigh | 0.59207 | 0.59207 | 0.59207 | 0.0 | 1.31 Comm | 0.55302 | 0.55302 | 0.55302 | 0.0 | 1.22 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.05 Other | | 1.888 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 474100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474100 -408.88508 -408.88508 87.263826 -239.92278 66.379674 435.33458 -408.88508 0 474200 -408.88559 -408.88559 -3.2359078 -4.5925576 -1.4902609 -3.624905 -408.88559 0 474300 -408.88559 -408.88559 -1.2290649 -1.695012 1.0943907 -3.0865736 -408.88559 0 474400 -408.88559 -408.88559 -0.67619634 -0.89612116 -0.70875154 -0.42371631 -408.88559 0 474500 -408.88559 -408.88559 0.014490246 0.019651309 0.03651524 -0.012695811 -408.88559 0 474600 -408.88559 -408.88559 -0.00068342727 -0.00023040289 -0.0011388445 -0.00068103446 -408.88559 0 474700 -408.88559 -408.88559 2.325309e-05 1.6015871e-05 1.7727806e-05 3.6015593e-05 -408.88559 0 474800 -408.88559 -408.88559 1.1865014e-07 -1.3993427e-07 -2.8214415e-07 7.7802886e-07 -408.88559 0 474881 -408.88559 -408.88559 1.9851906e-09 -2.5328788e-09 -1.4979837e-09 9.9864343e-09 -408.88559 0 Loop time of 35.8342 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.885075446 -408.885592299 -408.885592299 Force two-norm initial, final = 0.443191 1.43402e-11 Force max component initial, final = 0.370544 8.49976e-12 Final line search alpha, max atom move = 1 8.49976e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.647 | 33.647 | 33.647 | 0.0 | 93.90 Neigh | 0.36098 | 0.36098 | 0.36098 | 0.0 | 1.01 Comm | 0.45676 | 0.45676 | 0.45676 | 0.0 | 1.27 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.00 Other | | 1.367 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 474881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474881 -408.86437 -408.86437 43.50432 -110.47569 32.254408 208.73424 -408.86437 0 474900 -408.86448 -408.86448 18.387551 18.673315 27.725262 8.7640766 -408.86448 0 475000 -408.8645 -408.8645 -0.64437583 -0.9585054 -0.81535838 -0.15926369 -408.8645 0 475100 -408.8645 -408.8645 0.55662803 0.71879323 1.244013 -0.29292208 -408.8645 0 475200 -408.8645 -408.8645 -0.64436299 -0.095807986 -0.12794487 -1.7093361 -408.8645 0 475300 -408.8645 -408.8645 -0.20337933 -0.25914407 -0.12251143 -0.22848249 -408.8645 0 475400 -408.8645 -408.8645 0.00963964 0.01817692 0.011898227 -0.0011562267 -408.8645 0 475500 -408.8645 -408.8645 -2.5061083e-05 -0.00024331275 -2.8646302e-05 0.00019677581 -408.8645 0 475600 -408.8645 -408.8645 3.6813123e-07 1.7716559e-05 9.3990646e-06 -2.601123e-05 -408.8645 0 475700 -408.8645 -408.8645 1.1796493e-08 5.0902973e-09 3.894795e-08 -8.648769e-09 -408.8645 0 475797 -408.8645 -408.8645 -3.3617198e-10 -1.3379715e-09 -1.0606394e-09 1.3900949e-09 -408.8645 0 Loop time of 41.4985 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 = -408.864372495 -408.864498266 -408.864498266 Force two-norm initial, final = 0.211142 6.25921e-12 Force max component initial, final = 0.177683 1.49691e-12 Final line search alpha, max atom move = 1 1.49691e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.28 | 39.28 | 39.28 | 0.0 | 94.65 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.40 Comm | 0.55044 | 0.55044 | 0.55044 | 0.0 | 1.33 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.002001 | 0.002001 | 0.002001 | 0.0 | 0.00 Other | | 1.5 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475797 -408.86758 -408.86758 -5.5547953 18.102982 -3.6337627 -31.133605 -408.86758 0 475800 -408.86759 -408.86759 1.0315144 -45.211392 73.390038 -25.084103 -408.86759 0 475900 -408.86759 -408.86759 -3.3070216 -3.575799 -3.2770066 -3.0682591 -408.86759 0 476000 -408.86759 -408.86759 0.35205191 0.88899971 -1.029079 1.196235 -408.86759 0 476100 -408.86759 -408.86759 0.11645462 0.60570601 0.59081645 -0.84715861 -408.86759 0 476200 -408.86759 -408.86759 0.023222173 0.011792621 0.037450236 0.020423661 -408.86759 0 476300 -408.86759 -408.86759 0.0015119211 0.0011107488 0.0016031608 0.0018218537 -408.86759 0 476400 -408.86759 -408.86759 6.1485798e-05 0.00015821932 -0.00010563686 0.00013187493 -408.86759 0 476500 -408.86759 -408.86759 1.0315538e-06 -1.3982328e-07 2.3556654e-06 8.7881914e-07 -408.86759 0 476600 -408.86759 -408.86759 8.1027014e-08 5.7415802e-08 9.3435024e-08 9.2230217e-08 -408.86759 0 476666 -408.86759 -408.86759 2.3219883e-08 2.9958661e-08 2.3430305e-08 1.6270682e-08 -408.86759 0 Loop time of 39.4229 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.867580899 -408.867594484 -408.867594484 Force two-norm initial, final = 0.0364976 3.61689e-11 Force max component initial, final = 0.0265032 2.55027e-11 Final line search alpha, max atom move = 1 2.55027e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.345 | 37.345 | 37.345 | 0.0 | 94.73 Neigh | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.36 Comm | 0.43784 | 0.43784 | 0.43784 | 0.0 | 1.11 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.00 Other | | 1.496 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476666 -408.89456 -408.89456 -52.314585 147.49488 -40.383863 -264.05477 -408.89456 0 476700 -408.89474 -408.89474 -4.8263097 8.4118836 -15.401664 -7.4891492 -408.89474 0 476800 -408.89476 -408.89476 0.26159735 1.150106 0.36049728 -0.72581127 -408.89476 0 476900 -408.89476 -408.89476 0.025050565 -0.21595691 -0.14122268 0.43233128 -408.89476 0 477000 -408.89476 -408.89476 0.047013311 0.071296072 0.16198327 -0.092239411 -408.89476 0 477100 -408.89476 -408.89476 -0.00045961245 0.00010413243 0.00030784639 -0.0017908162 -408.89476 0 477200 -408.89476 -408.89476 -3.1372981e-08 9.0966912e-08 -2.5656344e-07 7.1477584e-08 -408.89476 0 477251 -408.89476 -408.89476 -2.9015228e-08 -8.4776984e-08 5.8493605e-08 -6.0762304e-08 -408.89476 0 Loop time of 26.958 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 = -408.894557665 -408.894756602 -408.894756602 Force two-norm initial, final = 0.269837 2.03648e-10 Force max component initial, final = 0.224782 7.21603e-11 Final line search alpha, max atom move = 1 7.21603e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.122 | 25.122 | 25.122 | 0.0 | 93.19 Neigh | 0.56338 | 0.56338 | 0.56338 | 0.0 | 2.09 Comm | 0.31477 | 0.31477 | 0.31477 | 0.0 | 1.17 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.00 Other | | 0.9563 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 477251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477251 -408.94443 -408.94443 -94.487228 268.5477 -72.363945 -479.64544 -408.94443 0 477300 -408.94505 -408.94505 2.4880701 -0.35772135 7.4131575 0.40877404 -408.94505 0 477400 -408.94507 -408.94507 1.6394204 -2.0884797 3.7364672 3.2702736 -408.94507 0 477500 -408.94507 -408.94507 0.92443599 1.2351617 1.816882 -0.27873572 -408.94507 0 477600 -408.94507 -408.94507 -0.27338144 -0.035314502 -0.43358236 -0.35124746 -408.94507 0 477700 -408.94507 -408.94507 -0.018393871 -0.021707512 -0.01278156 -0.02069254 -408.94507 0 477800 -408.94507 -408.94507 4.1864105e-05 5.0186705e-06 -0.00010585585 0.00022642949 -408.94507 0 477900 -408.94507 -408.94507 -1.0056456e-05 -3.2620875e-05 2.788524e-05 -2.5433733e-05 -408.94507 0 478000 -408.94507 -408.94507 -6.7173743e-08 -4.4361105e-08 -8.3011187e-08 -7.4148936e-08 -408.94507 0 478100 -408.94507 -408.94507 7.4730753e-09 7.0838298e-09 9.5335584e-09 5.8018377e-09 -408.94507 0 478200 -408.94507 -408.94507 -3.3912778e-09 -3.9312168e-09 -5.6215747e-09 -6.2104193e-10 -408.94507 0 478242 -408.94507 -408.94507 -9.6910912e-10 -2.0538538e-09 -2.0748654e-09 1.2213919e-09 -408.94507 0 Loop time of 45.3357 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 = -408.944425504 -408.945071144 -408.945071144 Force two-norm initial, final = 0.489898 3.76831e-12 Force max component initial, final = 0.408287 1.76612e-12 Final line search alpha, max atom move = 1 1.76612e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.588 | 42.588 | 42.588 | 0.0 | 93.94 Neigh | 0.50986 | 0.50986 | 0.50986 | 0.0 | 1.12 Comm | 0.62307 | 0.62307 | 0.62307 | 0.0 | 1.37 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0024755 | 0.0024755 | 0.0024755 | 0.0 | 0.01 Other | | 1.612 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 478242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478242 -409.01538 -409.01538 -138.19007 375.25457 -105.3016 -684.52318 -409.01538 0 478300 -409.01665 -409.01665 -1.3540385 -11.708396 -62.736383 70.382663 -409.01665 0 478400 -409.01668 -409.01668 -0.031298119 -1.0241175 0.93013509 8.8097147e-05 -409.01668 0 478500 -409.01668 -409.01668 -0.12889111 -0.70133909 0.13316035 0.1815054 -409.01668 0 478600 -409.01668 -409.01668 -0.003635013 -0.11264569 -0.013595506 0.11533616 -409.01668 0 478700 -409.01668 -409.01668 0.00065826841 0.00016777265 0.0014933528 0.00031367974 -409.01668 0 478800 -409.01668 -409.01668 1.2687895e-06 2.6773292e-05 -2.7365266e-06 -2.0230397e-05 -409.01668 0 478900 -409.01668 -409.01668 2.3392354e-09 8.2263623e-08 2.2027093e-08 -9.7273009e-08 -409.01668 0 479000 -409.01668 -409.01668 -9.3521123e-09 -2.8343569e-08 5.1908397e-08 -5.1621165e-08 -409.01668 0 479041 -409.01668 -409.01668 1.3852336e-08 1.9795735e-08 -1.6183207e-09 2.3379593e-08 -409.01668 0 Loop time of 36.5835 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 = -409.015377651 -409.016678493 -409.016678493 Force two-norm initial, final = 0.695486 2.63409e-11 Force max component initial, final = 0.582633 1.99012e-11 Final line search alpha, max atom move = 1 1.99012e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.915 | 33.915 | 33.915 | 0.0 | 92.71 Neigh | 0.51865 | 0.51865 | 0.51865 | 0.0 | 1.42 Comm | 0.65501 | 0.65501 | 0.65501 | 0.0 | 1.79 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.06 Other | | 1.473 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 479041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479041 -409.10463 -409.10463 -168.63008 471.28799 -131.05612 -846.12212 -409.10463 0 479100 -409.10662 -409.10662 35.84302 -7.4586967 66.263299 48.724457 -409.10662 0 479200 -409.10666 -409.10666 0.8044457 0.69966813 0.34016765 1.3735013 -409.10666 0 479300 -409.10667 -409.10667 0.22250019 0.29647265 0.19797819 0.17304973 -409.10667 0 479364 -409.10667 -409.10667 0.0350171 0.024461735 0.045860379 0.034729185 -409.10667 0 Loop time of 15.1938 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 = -409.104630474 -409.106665667 -409.106665667 Force two-norm initial, final = 0.863061 7.98656e-05 Force max component initial, final = 0.720086 3.90269e-05 Final line search alpha, max atom move = 1 3.90269e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.714 | 13.714 | 13.714 | 0.0 | 90.26 Neigh | 0.60462 | 0.60462 | 0.60462 | 0.0 | 3.98 Comm | 0.29688 | 0.29688 | 0.29688 | 0.0 | 1.95 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.00 Other | | 0.5773 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 479364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479364 -409.2081 -409.2081 -194.88953 542.01388 -156.53028 -970.15218 -409.2081 0 479400 -409.21066 -409.21066 30.425917 89.911761 -21.075187 22.441178 -409.21066 0 479500 -409.21082 -409.21082 -0.15048348 0.077408616 -0.47191305 -0.056946009 -409.21082 0 479600 -409.21082 -409.21082 -0.10628978 -0.075162032 -0.14967172 -0.094035603 -409.21082 0 479700 -409.21082 -409.21082 -0.075382715 -0.11779244 -0.028518129 -0.07983758 -409.21082 0 479780 -409.21082 -409.21082 0.00079384174 -0.0038161328 -0.0025756027 0.0087732607 -409.21082 0 Loop time of 19.4851 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 = -409.208095182 -409.210818869 -409.210818869 Force two-norm initial, final = 0.990973 8.51295e-06 Force max component initial, final = 0.825512 7.46623e-06 Final line search alpha, max atom move = 1 7.46623e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 91.73 Neigh | 0.67431 | 0.67431 | 0.67431 | 0.0 | 3.46 Comm | 0.20935 | 0.20935 | 0.20935 | 0.0 | 1.07 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.11 Other | | 0.707 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 479780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479780 -409.32025 -409.32025 -210.93949 581.39464 -174.57935 -1039.6338 -409.32025 0 479800 -409.32306 -409.32306 127.74826 69.100933 387.26493 -73.121073 -409.32306 0 479900 -409.32344 -409.32344 3.9254538 4.5951006 4.8972316 2.2840291 -409.32344 0 480000 -409.32344 -409.32344 1.525567 0.89677676 3.6655838 0.01434062 -409.32344 0 480100 -409.32344 -409.32344 0.21486268 -0.26896591 0.76001984 0.15353411 -409.32344 0 480200 -409.32344 -409.32344 0.0046564688 0.0095374389 -0.0031487866 0.0075807541 -409.32344 0 480300 -409.32344 -409.32344 -0.00054351499 -0.00088026003 -0.00053574947 -0.00021453547 -409.32344 0 480400 -409.32344 -409.32344 -1.7935686e-05 -1.5438057e-05 -1.7555801e-05 -2.08132e-05 -409.32344 0 480500 -409.32344 -409.32344 2.9328122e-09 -2.4222832e-09 7.9293523e-09 3.2913674e-09 -409.32344 0 480599 -409.32344 -409.32344 -1.570308e-09 8.1658814e-09 6.6080867e-09 -1.9484892e-08 -409.32344 0 Loop time of 37.6345 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.32024978 -409.323442529 -409.323442529 Force two-norm initial, final = 1.06309 1.90192e-11 Force max component initial, final = 0.884478 1.65794e-11 Final line search alpha, max atom move = 1 1.65794e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.048 | 35.048 | 35.048 | 0.0 | 93.13 Neigh | 0.6231 | 0.6231 | 0.6231 | 0.0 | 1.66 Comm | 0.47846 | 0.47846 | 0.47846 | 0.0 | 1.27 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.00 Other | | 1.482 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480599 -409.43397 -409.43397 -209.74582 589.74296 -181.1961 -1037.7843 -409.43397 0 480600 -409.43426 -409.43426 162.37292 227.35355 47.345072 212.42014 -409.43426 0 480700 -409.43723 -409.43723 -0.12845495 8.107157 11.139847 -19.632369 -409.43723 0 480800 -409.43724 -409.43724 -1.032268 -1.3510963 -0.2190618 -1.5266458 -409.43724 0 480900 -409.43724 -409.43724 0.78361478 -0.73385968 0.76451507 2.3201889 -409.43724 0 481000 -409.43724 -409.43724 0.31892692 -0.33680762 0.53338828 0.7602001 -409.43724 0 481100 -409.43724 -409.43724 -0.00093420634 -0.011198518 -0.017996348 0.026392247 -409.43724 0 481200 -409.43724 -409.43724 0.0065009684 0.0091040953 0.040924122 -0.030525312 -409.43724 0 481269 -409.43724 -409.43724 -0.00061233812 -0.0017705647 -0.00084697658 0.00078052689 -409.43724 0 Loop time of 30.8762 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 = -409.433974093 -409.437243027 -409.437243027 Force two-norm initial, final = 1.06626 2.52446e-06 Force max component initial, final = 0.882738 1.5053e-06 Final line search alpha, max atom move = 1 1.5053e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.664 | 28.664 | 28.664 | 0.0 | 92.84 Neigh | 0.66206 | 0.66206 | 0.66206 | 0.0 | 2.14 Comm | 0.32097 | 0.32097 | 0.32097 | 0.0 | 1.04 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.00 Other | | 1.227 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 481269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481269 -409.54058 -409.54058 -197.13424 552.36153 -178.60109 -965.16315 -409.54058 0 481300 -409.54321 -409.54321 -13.943638 -22.691901 -23.45097 4.3119578 -409.54321 0 481400 -409.54346 -409.54346 -9.9891027 -6.1335014 -14.112114 -9.7216927 -409.54346 0 481500 -409.54346 -409.54346 0.056117831 -0.096650391 0.049034774 0.21596911 -409.54346 0 481600 -409.54346 -409.54346 0.00034800707 -0.0032514505 0.0072526645 -0.0029571928 -409.54346 0 481700 -409.54346 -409.54346 -7.4513816e-07 -3.1354387e-06 4.480928e-06 -3.5809038e-06 -409.54346 0 481800 -409.54346 -409.54346 4.051445e-08 -5.7808399e-07 -2.5117173e-07 9.5079908e-07 -409.54346 0 481827 -409.54346 -409.54346 6.7531423e-09 -1.1906444e-08 -1.1235287e-08 4.3401157e-08 -409.54346 0 Loop time of 25.9819 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 = -409.540576473 -409.543459249 -409.543459249 Force two-norm initial, final = 0.994582 5.69831e-11 Force max component initial, final = 0.820817 3.69162e-11 Final line search alpha, max atom move = 1 3.69162e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.766 | 23.766 | 23.766 | 0.0 | 91.47 Neigh | 0.81273 | 0.81273 | 0.81273 | 0.0 | 3.13 Comm | 0.43747 | 0.43747 | 0.43747 | 0.0 | 1.68 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.00 Other | | 0.9639 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 481827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481827 -409.63044 -409.63044 -162.49324 477.17764 -162.95505 -801.70233 -409.63044 0 481900 -409.63246 -409.63246 5.724612 -5.9164813 14.524072 8.5662453 -409.63246 0 482000 -409.63249 -409.63249 0.37840352 7.537908 -3.7985053 -2.6041921 -409.63249 0 482100 -409.63249 -409.63249 0.90646679 0.7522571 1.7151488 0.25199447 -409.63249 0 482200 -409.63249 -409.63249 0.049014943 -0.012906585 -0.010107548 0.17005896 -409.63249 0 482300 -409.63249 -409.63249 0.0062440627 -0.018902564 0.025188343 0.012446409 -409.63249 0 482400 -409.63249 -409.63249 7.9982095e-05 0.00026953542 -0.00083162227 0.00080203314 -409.63249 0 482500 -409.63249 -409.63249 0.00011038663 0.00032688997 0.00030503489 -0.00030076497 -409.63249 0 482600 -409.63249 -409.63249 3.3242424e-07 -1.8960808e-06 -8.7895178e-07 3.7723053e-06 -409.63249 0 482700 -409.63249 -409.63249 -4.2147595e-09 -1.6254471e-07 3.2244192e-08 1.1765624e-07 -409.63249 0 482780 -409.63249 -409.63249 -2.533281e-09 -2.5098751e-09 -2.6072201e-09 -2.4827479e-09 -409.63249 0 Loop time of 43.9329 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630441101 -409.632493816 -409.632493816 Force two-norm initial, final = 0.836229 5.60346e-12 Force max component initial, final = 0.681688 2.21691e-12 Final line search alpha, max atom move = 1 2.21691e-12 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.761 | 40.761 | 40.761 | 0.0 | 92.78 Neigh | 0.7123 | 0.7123 | 0.7123 | 0.0 | 1.62 Comm | 0.7475 | 0.7475 | 0.7475 | 0.0 | 1.70 Output | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.05 Modify | 0.018384 | 0.018384 | 0.018384 | 0.0 | 0.04 Other | | 1.673 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 482780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482780 -409.69398 -409.69398 -115.97269 357.34561 -139.85018 -565.4135 -409.69398 0 482800 -409.69487 -409.69487 12.984761 77.605608 148.5688 -187.22013 -409.69487 0 482900 -409.69502 -409.69502 -6.160992 2.4063557 -8.8397993 -12.049532 -409.69502 0 483000 -409.69502 -409.69502 -1.407476 -1.5783779 -3.6993764 1.0553262 -409.69502 0 483100 -409.69502 -409.69502 0.32128917 0.62220077 0.19232384 0.14934289 -409.69502 0 483200 -409.69502 -409.69502 0.0074740489 -0.058749014 -0.024503771 0.10567493 -409.69502 0 483300 -409.69502 -409.69502 0.086973693 0.053349735 0.094797999 0.11277334 -409.69502 0 483400 -409.69502 -409.69502 0.003393742 -0.070878257 0.042517787 0.038541697 -409.69502 0 483500 -409.69502 -409.69502 0.0030936062 0.0055764082 -7.3267244e-06 0.0037117371 -409.69502 0 483539 -409.69502 -409.69502 -0.0045230923 -0.0044260225 -0.0035022244 -0.0056410301 -409.69502 0 Loop time of 35.2304 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 = -409.693977024 -409.695023173 -409.695023173 Force two-norm initial, final = 0.602623 7.41955e-06 Force max component initial, final = 0.480706 4.79643e-06 Final line search alpha, max atom move = 1 4.79643e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.58 | 32.58 | 32.58 | 0.0 | 92.48 Neigh | 0.79284 | 0.79284 | 0.79284 | 0.0 | 2.25 Comm | 0.49208 | 0.49208 | 0.49208 | 0.0 | 1.40 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.00 Other | | 1.363 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 77 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 : 483539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483539 -409.72321 -409.72321 -51.822456 201.97775 -97.854898 -259.59021 -409.72321 0 483600 -409.72344 -409.72344 0.24537596 3.9666768 2.8464656 -6.0770144 -409.72344 0 483700 -409.72345 -409.72345 0.060120919 -0.2262829 0.14126773 0.26537792 -409.72345 0 483800 -409.72345 -409.72345 -0.20215263 -0.43198938 0.070442903 -0.24491142 -409.72345 0 483900 -409.72345 -409.72345 0.015472391 0.011332655 0.023427906 0.011656611 -409.72345 0 484000 -409.72345 -409.72345 2.9459676e-07 6.8337761e-06 -5.3267606e-06 -6.2322522e-07 -409.72345 0 484100 -409.72345 -409.72345 3.7257144e-09 -2.0267099e-09 3.114087e-09 1.0089766e-08 -409.72345 0 484104 -409.72345 -409.72345 -2.3047479e-09 -1.400105e-08 1.3528259e-08 -6.4414527e-09 -409.72345 0 Loop time of 25.9678 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 = -409.723205775 -409.723453751 -409.723453751 Force two-norm initial, final = 0.301803 4.56773e-11 Force max component initial, final = 0.220679 1.19004e-11 Final line search alpha, max atom move = 1 1.19004e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.166 | 24.166 | 24.166 | 0.0 | 93.06 Neigh | 0.48906 | 0.48906 | 0.48906 | 0.0 | 1.88 Comm | 0.41768 | 0.41768 | 0.41768 | 0.0 | 1.61 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.08 Other | | 0.8726 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9498 ave 9498 max 9498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484104 -409.71366 -409.71366 17.875713 21.611619 -55.562554 87.578075 -409.71366 0 484200 -409.71371 -409.71371 -0.78114682 -1.8698891 -2.0894204 1.6158691 -409.71371 0 484300 -409.71371 -409.71371 0.3471451 0.80698294 -0.034530049 0.26898242 -409.71371 0 484400 -409.71371 -409.71371 0.0325633 -0.12029912 0.20515486 0.012834165 -409.71371 0 484500 -409.71371 -409.71371 -0.066759791 -0.054026729 -0.081779813 -0.064472832 -409.71371 0 484600 -409.71371 -409.71371 0.00069422323 0.0021242561 0.00044652376 -0.00048811018 -409.71371 0 484700 -409.71371 -409.71371 -5.491077e-05 -3.1276282e-05 7.3972122e-06 -0.00014085324 -409.71371 0 484717 -409.71371 -409.71371 1.3173685e-05 0.00051458348 -0.00059673071 0.00012166829 -409.71371 0 Loop time of 27.8655 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 = -409.713657832 -409.713711784 -409.713711784 Force two-norm initial, final = 0.0976283 7.28772e-07 Force max component initial, final = 0.0744476 5.07284e-07 Final line search alpha, max atom move = 1 5.07284e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.238 | 26.238 | 26.238 | 0.0 | 94.16 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.59 Comm | 0.44385 | 0.44385 | 0.44385 | 0.0 | 1.59 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.01 Other | | 1.017 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484717 -409.66561 -409.66561 89.950635 -161.31207 -6.2052893 437.36927 -409.66561 0 484800 -409.66622 -409.66622 -22.447982 -34.677903 -16.818823 -15.847219 -409.66622 0 484900 -409.66622 -409.66622 -3.7493228 -7.9038718 -0.19240213 -3.1516946 -409.66622 0 485000 -409.66622 -409.66622 -0.5266572 0.072947269 -0.76052244 -0.89239644 -409.66622 0 485100 -409.66622 -409.66622 -0.061827611 -0.021810253 -0.058890823 -0.10478176 -409.66622 0 485200 -409.66622 -409.66622 -0.020594559 -0.026649379 -0.015336896 -0.019797403 -409.66622 0 485300 -409.66622 -409.66622 -4.8754054e-05 -0.00092002245 0.00044055683 0.00033320346 -409.66622 0 485400 -409.66622 -409.66622 9.5909873e-06 7.8034261e-06 9.0260347e-06 1.1943501e-05 -409.66622 0 485500 -409.66622 -409.66622 1.8598671e-08 2.1902566e-07 -3.0001964e-07 1.3678999e-07 -409.66622 0 485553 -409.66622 -409.66622 -2.1341434e-09 -1.1022162e-09 -1.7027282e-09 -3.5974859e-09 -409.66622 0 Loop time of 37.9617 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 = -409.665610175 -409.666223138 -409.666223138 Force two-norm initial, final = 0.416033 5.73115e-12 Force max component initial, final = 0.3718 3.05792e-12 Final line search alpha, max atom move = 1 3.05792e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.729 | 35.729 | 35.729 | 0.0 | 94.12 Neigh | 0.40005 | 0.40005 | 0.40005 | 0.0 | 1.05 Comm | 0.4822 | 0.4822 | 0.4822 | 0.0 | 1.27 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0018308 | 0.0018308 | 0.0018308 | 0.0 | 0.00 Other | | 1.348 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 485553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485553 -409.58406 -409.58406 152.07162 -330.35045 37.967107 748.59822 -409.58406 0 485600 -409.58569 -409.58569 11.1506 14.293374 10.557614 8.6008116 -409.58569 0 485700 -409.58577 -409.58577 0.78178046 -3.0605733 -0.71485744 6.1207721 -409.58577 0 485800 -409.58577 -409.58577 -1.938239 -2.194806 -3.3542744 -0.26563667 -409.58577 0 485900 -409.58577 -409.58577 -1.2326611 -0.33404665 -1.617859 -1.7460778 -409.58577 0 486000 -409.58577 -409.58577 -0.067514492 -0.10249013 -0.23318895 0.13313561 -409.58577 0 486100 -409.58577 -409.58577 0.002474836 0.0085633511 0.0025091617 -0.0036480047 -409.58577 0 486200 -409.58577 -409.58577 -0.00036393657 0.00027040321 0.0008532922 -0.0022155051 -409.58577 0 486300 -409.58577 -409.58577 5.4615019e-07 1.4576578e-06 -5.5495912e-07 7.3575187e-07 -409.58577 0 486386 -409.58577 -409.58577 1.542914e-10 -1.7003738e-08 1.1116858e-09 1.6354926e-08 -409.58577 0 Loop time of 38.1989 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 = -409.584064126 -409.585773792 -409.585773792 Force two-norm initial, final = 0.728138 2.22064e-11 Force max component initial, final = 0.636416 1.44602e-11 Final line search alpha, max atom move = 1 1.44602e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.696 | 35.696 | 35.696 | 0.0 | 93.45 Neigh | 0.44891 | 0.44891 | 0.44891 | 0.0 | 1.18 Comm | 0.62138 | 0.62138 | 0.62138 | 0.0 | 1.63 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.00 Other | | 1.43 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486386 -409.4775 -409.4775 202.31043 -463.9565 74.517437 996.37036 -409.4775 0 486400 -409.47989 -409.47989 28.836672 39.109508 -11.42537 58.825879 -409.47989 0 486500 -409.48042 -409.48042 3.0063877 1.4143487 -8.8681411 16.472956 -409.48042 0 486600 -409.48043 -409.48043 -0.57744339 -0.17510803 -0.47879033 -1.0784318 -409.48043 0 486700 -409.48043 -409.48043 -0.080556814 -0.056476486 -0.13283364 -0.052360321 -409.48043 0 486800 -409.48043 -409.48043 -0.072563759 -0.10649208 -0.033766193 -0.077433005 -409.48043 0 486900 -409.48043 -409.48043 -0.00011562929 0.00059370237 -0.00086291827 -7.7671965e-05 -409.48043 0 487000 -409.48043 -409.48043 -8.3294328e-06 -2.5974862e-05 1.7943876e-05 -1.6957313e-05 -409.48043 0 487100 -409.48043 -409.48043 -1.7814094e-06 -3.204494e-06 -1.8163222e-06 -3.2341191e-07 -409.48043 0 487200 -409.48043 -409.48043 1.9982686e-09 -3.7810062e-10 1.5609565e-09 4.8119499e-09 -409.48043 0 487300 -409.48043 -409.48043 -2.444023e-09 -7.822127e-10 1.1746177e-09 -7.724474e-09 -409.48043 0 487301 -409.48043 -409.48043 3.2619566e-09 3.9500998e-09 3.6943249e-09 2.1414452e-09 -409.48043 0 Loop time of 41.5995 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.477500457 -409.480426445 -409.480426445 Force two-norm initial, final = 0.977612 5.84249e-12 Force max component initial, final = 0.84716 3.35998e-12 Final line search alpha, max atom move = 1 3.35998e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.863 | 38.863 | 38.863 | 0.0 | 93.42 Neigh | 0.58118 | 0.58118 | 0.58118 | 0.0 | 1.40 Comm | 0.58134 | 0.58134 | 0.58134 | 0.0 | 1.40 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.00 Other | | 1.571 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 487301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487301 -409.35589 -409.35589 233.49323 -554.8472 99.817862 1155.509 -409.35589 0 487400 -409.35971 -409.35971 8.0450327 -14.224081 25.71812 12.641059 -409.35971 0 487500 -409.35972 -409.35972 0.26504185 0.24282735 -1.068357 1.6206552 -409.35972 0 487600 -409.35972 -409.35972 0.27676818 0.73926762 -0.44063422 0.53167115 -409.35972 0 487700 -409.35972 -409.35972 -0.85659488 -1.2455555 -0.19324821 -1.1309809 -409.35972 0 487800 -409.35972 -409.35972 -0.0035067196 -0.0027516504 -0.0070156555 -0.00075285292 -409.35972 0 487900 -409.35972 -409.35972 -4.5689078e-06 2.4895881e-05 -1.3399667e-05 -2.5202938e-05 -409.35972 0 488000 -409.35972 -409.35972 -1.1080989e-07 -2.2230242e-06 1.8883891e-06 2.2054988e-09 -409.35972 0 488036 -409.35972 -409.35972 4.7033081e-07 2.4219069e-07 6.0263234e-07 5.6616939e-07 -409.35972 0 Loop time of 33.6634 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.35588961 -409.359716761 -409.359716761 Force two-norm initial, final = 1.13998 7.72548e-10 Force max component initial, final = 0.982627 5.12509e-10 Final line search alpha, max atom move = 1 5.12509e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.238 | 31.238 | 31.238 | 0.0 | 92.79 Neigh | 0.6402 | 0.6402 | 0.6402 | 0.0 | 1.90 Comm | 0.49435 | 0.49435 | 0.49435 | 0.0 | 1.47 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.00 Other | | 1.289 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 488036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488036 -409.29357 -409.29357 125.88604 -8.1446165 -233.28469 619.08743 -409.29357 0 488100 -409.29463 -409.29463 -24.523969 -14.807813 -29.571208 -29.192885 -409.29463 0 488200 -409.29465 -409.29465 -0.22887752 -0.2507921 0.29816823 -0.73400869 -409.29465 0 488300 -409.29465 -409.29465 0.027037497 0.020887432 0.028171115 0.032053945 -409.29465 0 488400 -409.29465 -409.29465 -6.1171395e-05 -0.0022776936 0.0012885021 0.00080567728 -409.29465 0 488500 -409.29465 -409.29465 2.5948755e-08 -1.214286e-07 1.6780268e-07 3.1472184e-08 -409.29465 0 488600 -409.29465 -409.29465 2.3776483e-08 4.0914731e-08 -5.880676e-09 3.6295394e-08 -409.29465 0 488700 -409.29465 -409.29465 3.7383322e-09 8.7117217e-09 -7.7691657e-09 1.0272441e-08 -409.29465 0 488750 -409.29465 -409.29465 -9.2617608e-10 5.2740935e-09 -4.3984029e-09 -3.6542188e-09 -409.29465 0 Loop time of 32.6511 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 = -409.293569466 -409.294646535 -409.294646535 Force two-norm initial, final = 0.588247 7.72316e-12 Force max component initial, final = 0.526564 4.48633e-12 Final line search alpha, max atom move = 1 4.48633e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.606 | 30.606 | 30.606 | 0.0 | 93.74 Neigh | 0.3676 | 0.3676 | 0.3676 | 0.0 | 1.13 Comm | 0.46831 | 0.46831 | 0.46831 | 0.0 | 1.43 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.00 Other | | 1.207 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488750 -409.15515 -409.15515 263.94642 -588.3596 64.88384 1315.315 -409.15515 0 488800 -409.15973 -409.15973 17.716162 42.561228 -32.441671 43.02893 -409.15973 0 488900 -409.15989 -409.15989 -2.1135242 -2.4582675 -0.66596538 -3.2163397 -409.15989 0 489000 -409.15989 -409.15989 0.25929961 0.39050303 0.5395879 -0.15219209 -409.15989 0 489100 -409.15989 -409.15989 0.060515732 -0.010958781 -0.062258034 0.25476401 -409.15989 0 489137 -409.15989 -409.15989 0.0027361191 0.032965854 0.026895145 -0.051652642 -409.15989 0 Loop time of 18.1981 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 = -409.155149018 -409.159888625 -409.159888625 Force two-norm initial, final = 1.27959 8.63565e-05 Force max component initial, final = 1.11886 4.39299e-05 Final line search alpha, max atom move = 1 4.39299e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.427 | 16.427 | 16.427 | 0.0 | 90.27 Neigh | 0.77825 | 0.77825 | 0.77825 | 0.0 | 4.28 Comm | 0.37406 | 0.37406 | 0.37406 | 0.0 | 2.06 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.021299 | 0.021299 | 0.021299 | 0.0 | 0.12 Other | | 0.5973 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 489137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489137 -409.02554 -409.02554 255.94778 -588.89606 73.394909 1283.3445 -409.02554 0 489200 -409.02983 -409.02983 -13.542617 -54.149288 -22.053907 35.575343 -409.02983 0 489300 -409.02994 -409.02994 0.37507211 -12.748957 7.3632209 6.5109522 -409.02994 0 489400 -409.02994 -409.02994 1.5725292 -1.1720424 6.3850838 -0.49545381 -409.02994 0 489500 -409.02994 -409.02994 0.0032984895 -0.0027492919 -0.0010404834 0.013685244 -409.02994 0 489600 -409.02994 -409.02994 0.00011250707 0.00068283565 0.00075729039 -0.0011026048 -409.02994 0 489700 -409.02994 -409.02994 7.6216029e-07 2.4717925e-07 2.4573379e-06 -4.1803627e-07 -409.02994 0 489800 -409.02994 -409.02994 -6.6720389e-09 6.9481889e-09 -1.2981896e-08 -1.398241e-08 -409.02994 0 489900 -409.02994 -409.02994 6.4982913e-09 -2.0197981e-08 1.8018753e-08 2.1674102e-08 -409.02994 0 489983 -409.02994 -409.02994 -2.5969008e-09 -1.7506858e-09 4.4717352e-09 -1.0511752e-08 -409.02994 0 Loop time of 39.0339 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.025535654 -409.029939651 -409.029939651 Force two-norm initial, final = 1.25324 1.1083e-11 Force max component initial, final = 1.09191 8.94229e-12 Final line search alpha, max atom move = 1 8.94229e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.222 | 36.222 | 36.222 | 0.0 | 92.80 Neigh | 0.79248 | 0.79248 | 0.79248 | 0.0 | 2.03 Comm | 0.75981 | 0.75981 | 0.75981 | 0.0 | 1.95 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.06 Other | | 1.236 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 489983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489983 -408.90776 -408.90776 234.19906 -549.47431 72.537334 1179.5342 -408.90776 0 490000 -408.91096 -408.91096 -354.19774 -458.78458 -238.33296 -365.47569 -408.91096 0 490100 -408.91141 -408.91141 -17.28049 -19.632153 -5.3764429 -26.832875 -408.91141 0 490200 -408.91141 -408.91141 0.50918676 2.1728693 0.85873461 -1.5040436 -408.91141 0 490300 -408.91141 -408.91141 0.085784924 -0.012826102 -0.20078888 0.47096975 -408.91141 0 490400 -408.91141 -408.91141 0.020047438 -0.022938709 0.0092704967 0.073810528 -408.91141 0 490480 -408.91141 -408.91141 0.0044901036 0.0076740702 -0.010075405 0.015871646 -408.91141 0 Loop time of 23.3163 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 = -408.907760404 -408.911414615 -408.911414615 Force two-norm initial, final = 1.15452 2.49367e-05 Force max component initial, final = 1.00381 1.35053e-05 Final line search alpha, max atom move = 1 1.35053e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 91.83 Neigh | 0.70057 | 0.70057 | 0.70057 | 0.0 | 3.00 Comm | 0.29526 | 0.29526 | 0.29526 | 0.0 | 1.27 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.09 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.00 Other | | 0.888 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 490480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490480 -408.80669 -408.80669 203.92245 -478.60929 67.742067 1022.6346 -408.80669 0 490500 -408.8091 -408.8091 -17.584239 -15.281124 -48.760935 11.289341 -408.8091 0 490600 -408.80939 -408.80939 0.82065028 28.553205 -1.7654812 -24.325773 -408.80939 0 490700 -408.80939 -408.80939 -0.037902571 1.1923014 0.45883478 -1.7648439 -408.80939 0 490800 -408.80939 -408.80939 -0.14058505 0.53757528 -0.4115435 -0.54778693 -408.80939 0 490900 -408.80939 -408.80939 -0.02449674 -0.0060737721 -0.076260129 0.0088436797 -408.80939 0 491000 -408.80939 -408.80939 -0.00069590914 -0.0070979505 -0.0014392299 0.0064494529 -408.80939 0 491100 -408.80939 -408.80939 -0.00015783505 -0.00069390106 -0.00020088443 0.00042128033 -408.80939 0 491200 -408.80939 -408.80939 7.9303234e-07 4.8856048e-07 1.3472404e-06 5.4329617e-07 -408.80939 0 491300 -408.80939 -408.80939 -4.694861e-08 -8.5806583e-08 -2.1086564e-08 -3.3952683e-08 -408.80939 0 491384 -408.80939 -408.80939 -7.0042929e-10 -2.520746e-09 -5.220288e-09 5.6397462e-09 -408.80939 0 Loop time of 42.1872 on 1 procs for 904 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 = -408.806686951 -408.80939269 -408.80939269 Force two-norm initial, final = 1.00157 9.43698e-12 Force max component initial, final = 0.870466 4.80003e-12 Final line search alpha, max atom move = 1 4.80003e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.413 | 39.413 | 39.413 | 0.0 | 93.42 Neigh | 0.60539 | 0.60539 | 0.60539 | 0.0 | 1.44 Comm | 0.45 | 0.45 | 0.45 | 0.0 | 1.07 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.04 Other | | 1.7 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491384 -408.72583 -408.72583 163.17118 -388.05532 56.200204 821.36867 -408.72583 0 491400 -408.72728 -408.72728 16.016053 -109.13884 73.919655 83.267347 -408.72728 0 491500 -408.72756 -408.72756 2.6655774 4.2971822 4.0910939 -0.391544 -408.72756 0 491600 -408.72757 -408.72757 1.2400772 0.33360713 2.6193961 0.76722821 -408.72757 0 491700 -408.72757 -408.72757 -0.063271976 0.1235615 -0.21860513 -0.094772299 -408.72757 0 491790 -408.72757 -408.72757 -0.0097277256 -0.0082478765 -0.0095669453 -0.011368355 -408.72757 0 Loop time of 20.0298 on 1 procs for 406 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 = -408.725826987 -408.727565986 -408.727565986 Force two-norm initial, final = 0.805758 3.31582e-05 Force max component initial, final = 0.699279 9.67775e-06 Final line search alpha, max atom move = 1 9.67775e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 91.17 Neigh | 0.70007 | 0.70007 | 0.70007 | 0.0 | 3.50 Comm | 0.46618 | 0.46618 | 0.46618 | 0.0 | 2.33 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.00 Other | | 0.6022 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491790 -408.66762 -408.66762 117.9581 -280.0952 41.506517 592.46299 -408.66762 0 491800 -408.66833 -408.66833 27.585622 34.264173 11.137901 37.354791 -408.66833 0 491900 -408.66852 -408.66852 -0.39138987 0.041485882 -4.0308292 2.8151737 -408.66852 0 492000 -408.66852 -408.66852 2.9564463 3.383469 2.4920822 2.9937877 -408.66852 0 492100 -408.66852 -408.66852 -0.11436475 -0.0895555 -0.12168924 -0.1318495 -408.66852 0 492200 -408.66852 -408.66852 0.0091834079 0.011893897 0.0071456994 0.0085106276 -408.66852 0 492300 -408.66852 -408.66852 -1.0198171e-06 -4.2072584e-05 4.8162058e-05 -9.1489254e-06 -408.66852 0 492312 -408.66852 -408.66852 -1.3397534e-06 -3.1652333e-05 -5.5812035e-06 3.3214276e-05 -408.66852 0 Loop time of 25.3227 on 1 procs for 522 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 = -408.667617484 -408.66852478 -408.66852478 Force two-norm initial, final = 0.5814 3.96266e-08 Force max component initial, final = 0.504475 2.828e-08 Final line search alpha, max atom move = 1 2.828e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.764 | 23.764 | 23.764 | 0.0 | 93.85 Neigh | 0.52112 | 0.52112 | 0.52112 | 0.0 | 2.06 Comm | 0.22809 | 0.22809 | 0.22809 | 0.0 | 0.90 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.00 Other | | 0.8079 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 492312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492312 -408.6336 -408.6336 70.536841 -161.83921 25.24841 348.20132 -408.6336 0 492400 -408.63391 -408.63391 -4.8627229 -6.642877 -7.8941945 -0.051097358 -408.63391 0 492500 -408.63392 -408.63392 -0.56950948 -1.0858079 -2.780098 2.1573774 -408.63392 0 492600 -408.63392 -408.63392 -2.9518515e-05 0.0012915899 0.0025005642 -0.0038807096 -408.63392 0 492700 -408.63392 -408.63392 0.00015240189 0.00042468411 0.00042903704 -0.00039651547 -408.63392 0 492800 -408.63392 -408.63392 -1.5072426e-07 -1.3190918e-07 -1.4865328e-07 -1.7161031e-07 -408.63392 0 492885 -408.63392 -408.63392 -3.0325046e-09 3.5746314e-09 -6.0590868e-09 -6.6130586e-09 -408.63392 0 Loop time of 27.4744 on 1 procs for 573 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 = -408.633595183 -408.63391526 -408.63391526 Force two-norm initial, final = 0.340969 9.87672e-12 Force max component initial, final = 0.296522 5.6314e-12 Final line search alpha, max atom move = 1 5.6314e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.287 | 25.287 | 25.287 | 0.0 | 92.04 Neigh | 0.37921 | 0.37921 | 0.37921 | 0.0 | 1.38 Comm | 0.52103 | 0.52103 | 0.52103 | 0.0 | 1.90 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 0.00 Other | | 1.285 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 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 : 492885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492885 -408.62463 -408.62463 19.853316 -41.213155 8.7068281 92.066275 -408.62463 0 492900 -408.62466 -408.62466 8.044248 10.285377 9.676155 4.1712124 -408.62466 0 493000 -408.62466 -408.62466 -0.52191691 -1.9774659 -1.8658812 2.2775964 -408.62466 0 493100 -408.62467 -408.62467 0.55383697 0.74272222 0.23010612 0.68868257 -408.62467 0 493200 -408.62467 -408.62467 0.11605713 0.28579707 0.20287028 -0.14049597 -408.62467 0 493300 -408.62467 -408.62467 -0.0085059937 -0.014856354 -0.0069191131 -0.0037425145 -408.62467 0 493400 -408.62467 -408.62467 0.0043222377 0.0081656472 0.0030564164 0.0017446494 -408.62467 0 493500 -408.62467 -408.62467 0.0050698958 -0.0073826298 0.0052039208 0.017388396 -408.62467 0 493600 -408.62467 -408.62467 -4.5509497e-05 -0.00014786649 0.0069232423 -0.0069119044 -408.62467 0 493700 -408.62467 -408.62467 -4.8164565e-06 -4.4958507e-06 -5.5147122e-06 -4.4388066e-06 -408.62467 0 493702 -408.62467 -408.62467 2.648164e-08 -8.3240576e-07 -2.8771913e-07 1.1995698e-06 -408.62467 0 Loop time of 38.886 on 1 procs for 817 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 = -408.624630562 -408.624665112 -408.624665112 Force two-norm initial, final = 0.091648 4.06536e-09 Force max component initial, final = 0.0784074 1.0216e-09 Final line search alpha, max atom move = 1 1.0216e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.945 | 36.945 | 36.945 | 0.0 | 95.01 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.32 Comm | 0.49481 | 0.49481 | 0.49481 | 0.0 | 1.27 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.00 Other | | 1.32 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493702 -408.64094 -408.64094 -32.746866 77.491216 -12.266416 -163.4654 -408.64094 0 493800 -408.64102 -408.64102 -4.2005029 -2.122942 -12.4277 1.9491333 -408.64102 0 493900 -408.64102 -408.64102 0.24159273 0.30466999 0.15109021 0.26901799 -408.64102 0 494000 -408.64102 -408.64102 -0.014387454 -0.021703431 0.0024799388 -0.023938869 -408.64102 0 494082 -408.64102 -408.64102 -1.7330106e-05 -0.00021124635 0.00022488045 -6.5624416e-05 -408.64102 0 Loop time of 18.2633 on 1 procs for 380 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 = -408.640935969 -408.641016946 -408.641016946 Force two-norm initial, final = 0.161431 8.01286e-07 Force max component initial, final = 0.139217 1.91518e-07 Final line search alpha, max atom move = 1 1.91518e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.881 | 16.881 | 16.881 | 0.0 | 92.43 Neigh | 0.34011 | 0.34011 | 0.34011 | 0.0 | 1.86 Comm | 0.29352 | 0.29352 | 0.29352 | 0.0 | 1.61 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.041662 | 0.041662 | 0.041662 | 0.0 | 0.23 Other | | 0.7066 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494082 -408.68208 -408.68208 -78.862747 197.44421 -28.329092 -405.70336 -408.68208 0 494100 -408.68245 -408.68245 27.616951 52.522209 24.417961 5.9106829 -408.68245 0 494200 -408.68252 -408.68252 2.6203498 -3.4138908 -4.7195694 15.99451 -408.68252 0 494300 -408.68252 -408.68252 1.2592728 2.1010822 1.3827411 0.29399514 -408.68252 0 494400 -408.68252 -408.68252 0.54132777 0.51461557 0.6331181 0.47624964 -408.68252 0 494500 -408.68252 -408.68252 0.022401228 -0.016276901 -0.030385357 0.11386594 -408.68252 0 494600 -408.68252 -408.68252 0.0011172106 0.0049598999 -0.0025712344 0.00096296637 -408.68252 0 494700 -408.68252 -408.68252 3.9495076e-05 -0.00011461119 0.00013396283 9.9133584e-05 -408.68252 0 494800 -408.68252 -408.68252 -2.8131879e-07 2.7066229e-06 1.1509633e-06 -4.7015426e-06 -408.68252 0 494814 -408.68252 -408.68252 6.4080893e-07 -5.2621025e-06 -1.1019229e-05 1.8203758e-05 -408.68252 0 Loop time of 36.5658 on 1 procs for 732 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 = -408.682078096 -408.682524536 -408.682524536 Force two-norm initial, final = 0.40047 2.04124e-08 Force max component initial, final = 0.345509 1.55035e-08 Final line search alpha, max atom move = 1 1.55035e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.321 | 33.321 | 33.321 | 0.0 | 91.13 Neigh | 1.599 | 1.599 | 1.599 | 0.0 | 4.37 Comm | 0.4961 | 0.4961 | 0.4961 | 0.0 | 1.36 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.06 Other | | 1.127 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494814 -408.74702 -408.74702 -126.87059 302.89337 -44.203583 -639.30156 -408.74702 0 494900 -408.74808 -408.74808 -20.507973 -12.323689 -29.21494 -19.985291 -408.74808 0 495000 -408.74811 -408.74811 3.5693731 0.47206096 5.6485399 4.5875185 -408.74811 0 495100 -408.74811 -408.74811 -0.57460926 -3.0044796 -0.8112417 2.0918935 -408.74811 0 495200 -408.74811 -408.74811 0.00077541849 0.11128827 0.03883618 -0.14779819 -408.74811 0 495300 -408.74811 -408.74811 -0.017975563 0.045144803 0.00062002631 -0.099691518 -408.74811 0 495400 -408.74811 -408.74811 0.00020574499 -0.026284963 -0.0099085569 0.036810755 -408.74811 0 495500 -408.74811 -408.74811 0.00050978975 0.00076929231 0.00044353754 0.00031653941 -408.74811 0 495600 -408.74811 -408.74811 -3.963711e-08 -3.9040137e-07 1.4840412e-06 -1.2125512e-06 -408.74811 0 495700 -408.74811 -408.74811 1.273174e-08 1.5922639e-07 -1.1444335e-07 -6.5878248e-09 -408.74811 0 495776 -408.74811 -408.74811 -2.8312622e-09 -2.8141308e-09 1.8861105e-08 -2.4540761e-08 -408.74811 0 Loop time of 47.0672 on 1 procs for 962 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 = -408.747015764 -408.748109649 -408.748109649 Force two-norm initial, final = 0.627452 2.94916e-11 Force max component initial, final = 0.544407 2.08994e-11 Final line search alpha, max atom move = 1 2.08994e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.22 | 43.22 | 43.22 | 0.0 | 91.83 Neigh | 1.5504 | 1.5504 | 1.5504 | 0.0 | 3.29 Comm | 0.52948 | 0.52948 | 0.52948 | 0.0 | 1.12 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.05 Other | | 1.744 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 495776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495776 -408.83392 -408.83392 -169.46933 397.08007 -56.657828 -848.83023 -408.83392 0 495800 -408.83563 -408.83563 6.2322364 -18.317695 9.7979026 27.216502 -408.83563 0 495900 -408.83586 -408.83586 1.2553194 4.3002683 2.0504667 -2.5847768 -408.83586 0 496000 -408.83587 -408.83587 1.322972 0.62121584 1.3699131 1.9777871 -408.83587 0 496100 -408.83587 -408.83587 0.0012561623 -0.1300604 -0.070989718 0.2048186 -408.83587 0 496129 -408.83587 -408.83587 0.053789916 0.0038702702 0.058366709 0.099132769 -408.83587 0 Loop time of 17.9108 on 1 procs for 353 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 = -408.833923265 -408.835866829 -408.835866829 Force two-norm initial, final = 0.830998 9.87194e-05 Force max component initial, final = 0.722745 8.4415e-05 Final line search alpha, max atom move = 1 8.4415e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.021 | 16.021 | 16.021 | 0.0 | 89.45 Neigh | 0.85264 | 0.85264 | 0.85264 | 0.0 | 4.76 Comm | 0.29304 | 0.29304 | 0.29304 | 0.0 | 1.64 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.7424 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496129 -408.94011 -408.94011 -202.21714 480.22856 -65.565863 -1021.3141 -408.94011 0 496200 -408.94288 -408.94288 29.498091 65.765628 29.46232 -6.7336757 -408.94288 0 496300 -408.94297 -408.94297 10.530056 4.4939496 12.010212 15.086007 -408.94297 0 496400 -408.94298 -408.94298 -0.28965875 4.4604679 1.06444 -6.3938841 -408.94298 0 496500 -408.94298 -408.94298 0.42379766 0.90413693 -0.24116124 0.6084173 -408.94298 0 496583 -408.94298 -408.94298 -0.015159701 -0.022096089 -0.012593633 -0.010789381 -408.94298 0 Loop time of 23.9034 on 1 procs for 454 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 = -408.940109839 -408.942980961 -408.942980961 Force two-norm initial, final = 1.00082 4.50297e-05 Force max component initial, final = 0.869465 1.88033e-05 Final line search alpha, max atom move = 1 1.88033e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.405 | 20.405 | 20.405 | 0.0 | 85.36 Neigh | 2.2306 | 2.2306 | 2.2306 | 0.0 | 9.33 Comm | 0.47285 | 0.47285 | 0.47285 | 0.0 | 1.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.00 Other | | 0.7935 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496583 -409.06164 -409.06164 -231.78874 528.31336 -69.092155 -1154.5874 -409.06164 0 496600 -409.0647 -409.0647 10.490753 114.41364 -236.35489 153.41351 -409.0647 0 496700 -409.06533 -409.06533 3.2307081 16.505538 13.510887 -20.324301 -409.06533 0 496800 -409.06537 -409.06537 -0.72955658 -3.6495805 -0.29609173 1.7570025 -409.06537 0 496900 -409.06537 -409.06537 -2.2923839 -5.3788931 -2.1761646 0.6779061 -409.06537 0 497000 -409.06538 -409.06538 0.071405724 0.24424413 0.1153671 -0.14539406 -409.06538 0 497100 -409.06538 -409.06538 0.0014744832 0.0026412601 0.0024748374 -0.00069264787 -409.06538 0 497200 -409.06538 -409.06538 0.00014230611 -0.00014889865 0.00061840553 -4.2588561e-05 -409.06538 0 497300 -409.06538 -409.06538 0.00011756085 0.00014295294 9.4881225e-05 0.0001148484 -409.06538 0 497387 -409.06538 -409.06538 -2.5988158e-07 -3.2451896e-07 -1.4603672e-07 -3.0908908e-07 -409.06538 0 Loop time of 40.7357 on 1 procs for 804 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 = -409.061636268 -409.065375221 -409.065375221 Force two-norm initial, final = 1.12627 4.05762e-10 Force max component initial, final = 0.982733 2.76089e-10 Final line search alpha, max atom move = 1 2.76089e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.309 | 36.309 | 36.309 | 0.0 | 89.13 Neigh | 2.2783 | 2.2783 | 2.2783 | 0.0 | 5.59 Comm | 0.81053 | 0.81053 | 0.81053 | 0.0 | 1.99 Output | 0.016723 | 0.016723 | 0.016723 | 0.0 | 0.04 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.00 Other | | 1.319 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497387 -409.1932 -409.1932 -245.37873 557.32144 -66.259787 -1227.1978 -409.1932 0 497400 -409.19657 -409.19657 -51.547938 47.559369 -200.76702 -1.4361612 -409.19657 0 497500 -409.19748 -409.19748 -12.864351 4.9866399 -8.4731366 -35.106555 -409.19748 0 497600 -409.19754 -409.19754 0.2791997 0.48105166 0.31868679 0.037860663 -409.19754 0 497700 -409.19754 -409.19754 -0.19305952 -0.42070144 -0.070964946 -0.087512187 -409.19754 0 497800 -409.19754 -409.19754 -0.050238973 -0.1797524 0.20050471 -0.17146923 -409.19754 0 497900 -409.19754 -409.19754 0.00049642757 0.0014565349 0.0020407803 -0.0020080324 -409.19754 0 498000 -409.19754 -409.19754 3.1900431e-05 5.6300427e-05 0.00013135563 -9.1954765e-05 -409.19754 0 498100 -409.19754 -409.19754 -3.8868915e-08 -4.6529071e-06 -3.5921403e-06 8.1284406e-06 -409.19754 0 498200 -409.19754 -409.19754 3.0816708e-08 4.1569789e-08 1.6486457e-08 3.4393878e-08 -409.19754 0 498300 -409.19754 -409.19754 -5.137204e-09 -9.4999535e-09 -4.7801803e-09 -1.1314782e-09 -409.19754 0 498314 -409.19754 -409.19754 3.1385397e-09 2.6581435e-09 3.1816077e-09 3.5758677e-09 -409.19754 0 Loop time of 46.35 on 1 procs for 927 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 = -409.193199058 -409.197540557 -409.197540557 Force two-norm initial, final = 1.19597 6.30739e-12 Force max component initial, final = 1.04431 3.04346e-12 Final line search alpha, max atom move = 1 3.04346e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.052 | 42.052 | 42.052 | 0.0 | 90.73 Neigh | 2.1409 | 2.1409 | 2.1409 | 0.0 | 4.62 Comm | 0.51443 | 0.51443 | 0.51443 | 0.0 | 1.11 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.05 Other | | 1.62 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 176 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498314 -409.32783 -409.32783 -249.70167 543.95635 -56.186836 -1236.8745 -409.32783 0 498400 -409.33227 -409.33227 20.612063 67.324473 -7.8934342 2.4051493 -409.33227 0 498500 -409.33235 -409.33235 -2.3268536 -2.481016 -2.4150449 -2.0845 -409.33235 0 498600 -409.33236 -409.33236 -0.2321058 -0.12279282 -0.73456641 0.16104183 -409.33236 0 498700 -409.33236 -409.33236 -0.00024491445 0.049520657 0.010237013 -0.060492414 -409.33236 0 498800 -409.33236 -409.33236 -8.0426277e-06 0.00027245174 0.00026629642 -0.00056287604 -409.33236 0 498900 -409.33236 -409.33236 -1.5592393e-05 -8.1206791e-06 -2.1861576e-05 -1.6794925e-05 -409.33236 0 499000 -409.33236 -409.33236 -8.9857978e-07 -1.8771135e-07 1.2691141e-07 -2.6349394e-06 -409.33236 0 499100 -409.33236 -409.33236 -4.7931454e-08 -8.0393717e-08 2.8070807e-08 -9.1471451e-08 -409.33236 0 499176 -409.33236 -409.33236 -2.0917315e-08 -2.4786074e-08 -1.288094e-08 -2.5084931e-08 -409.33236 0 Loop time of 41.8552 on 1 procs for 862 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 = -409.327832985 -409.332355877 -409.332355877 Force two-norm initial, final = 1.19959 3.31711e-11 Force max component initial, final = 1.05231 2.13456e-11 Final line search alpha, max atom move = 1 2.13456e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.565 | 38.565 | 38.565 | 0.0 | 92.14 Neigh | 1.1693 | 1.1693 | 1.1693 | 0.0 | 2.79 Comm | 0.72668 | 0.72668 | 0.72668 | 0.0 | 1.74 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.01 Other | | 1.391 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 499176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499176 -409.45709 -409.45709 -236.43315 494.71513 -34.464281 -1169.5503 -409.45709 0 499200 -409.46063 -409.46063 30.828498 -49.590703 65.93456 76.141637 -409.46063 0 499300 -409.46123 -409.46123 -4.8623725 -5.5134281 -8.1003419 -0.97334737 -409.46123 0 499400 -409.46123 -409.46123 -0.95134758 1.3853161 -0.81886691 -3.420492 -409.46123 0 499500 -409.46124 -409.46124 1.3231567 0.49479814 1.5905386 1.8841333 -409.46124 0 499600 -409.46124 -409.46124 0.014070241 0.022641547 0.075320085 -0.055750908 -409.46124 0 499700 -409.46124 -409.46124 9.0563485e-05 -1.8469417e-05 0.00017209032 0.00011806955 -409.46124 0 499800 -409.46124 -409.46124 -1.0856141e-06 -6.3997552e-07 -1.3713265e-06 -1.2455401e-06 -409.46124 0 499871 -409.46124 -409.46124 -5.9357973e-08 -1.091066e-07 -1.7337685e-09 -6.7233548e-08 -409.46124 0 Loop time of 33.9056 on 1 procs for 695 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 = -409.457093347 -409.461235698 -409.461235698 Force two-norm initial, final = 1.128 1.10857e-10 Force max component initial, final = 0.994805 9.27598e-11 Final line search alpha, max atom move = 1 9.27598e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.24 | 31.24 | 31.24 | 0.0 | 92.14 Neigh | 1.0603 | 1.0603 | 1.0603 | 0.0 | 3.13 Comm | 0.36605 | 0.36605 | 0.36605 | 0.0 | 1.08 Output | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.06 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.00 Other | | 1.216 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 499871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499871 -409.57138 -409.57138 -209.78708 403.67667 -6.3257344 -1026.7122 -409.57138 0 499900 -409.57425 -409.57425 -19.637881 14.805479 -19.135514 -54.583608 -409.57425 0 500000 -409.57461 -409.57461 4.8212701 7.3923459 1.6798948 5.3915696 -409.57461 0 500100 -409.57462 -409.57462 0.17237488 -0.34978792 -0.068296769 0.93520934 -409.57462 0 500200 -409.57462 -409.57462 -0.27852867 -0.34343525 -0.16324107 -0.32890968 -409.57462 0 500300 -409.57462 -409.57462 -0.00090679751 0.042109767 -0.086082475 0.041252315 -409.57462 0 500400 -409.57462 -409.57462 -0.0014804874 -0.0035901616 -0.0020945724 0.0012432718 -409.57462 0 500500 -409.57462 -409.57462 -0.0007711008 0.0046473127 -0.0018399677 -0.0051206474 -409.57462 0 500600 -409.57462 -409.57462 -6.5612334e-06 -0.00038081893 -0.0012665088 0.001627644 -409.57462 0 500672 -409.57462 -409.57462 -2.9212166e-07 6.4879015e-07 -6.6655966e-07 -8.5859545e-07 -409.57462 0 Loop time of 39.007 on 1 procs for 801 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 = -409.571383689 -409.574618226 -409.574618226 Force two-norm initial, final = 0.980574 1.09511e-09 Force max component initial, final = 0.873129 7.30288e-10 Final line search alpha, max atom move = 1 7.30288e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.124 | 36.124 | 36.124 | 0.0 | 92.61 Neigh | 0.75019 | 0.75019 | 0.75019 | 0.0 | 1.92 Comm | 0.47761 | 0.47761 | 0.47761 | 0.0 | 1.22 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.05 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.00 Other | | 1.633 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 500672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500672 -409.66098 -409.66098 -163.64971 269.44138 33.616214 -794.00674 -409.66098 0 500700 -409.66267 -409.66267 6.816659 -84.912269 62.766833 42.595414 -409.66267 0 500800 -409.66295 -409.66295 -6.6820859 -26.870696 6.392566 0.43187261 -409.66295 0 500900 -409.66295 -409.66295 -0.83971551 6.4971927 -5.8301597 -3.1861795 -409.66295 0 501000 -409.66296 -409.66296 -1.1967902 -3.4646632 2.4666911 -2.5923984 -409.66296 0 501100 -409.66296 -409.66296 -0.0082338569 0.37218615 -0.16243693 -0.2344508 -409.66296 0 501200 -409.66296 -409.66296 -0.11945772 -0.14296607 -0.13034265 -0.085064444 -409.66296 0 501300 -409.66296 -409.66296 0.00027113118 0.0043423993 -0.010258161 0.0067291552 -409.66296 0 501368 -409.66296 -409.66296 0.00025712632 -0.0010569838 0.001859625 -3.1262242e-05 -409.66296 0 Loop time of 34.097 on 1 procs for 696 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 = -409.660980356 -409.662957034 -409.662957034 Force two-norm initial, final = 0.747609 2.22556e-06 Force max component initial, final = 0.675114 1.58101e-06 Final line search alpha, max atom move = 1 1.58101e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.194 | 31.194 | 31.194 | 0.0 | 91.49 Neigh | 1.1613 | 1.1613 | 1.1613 | 0.0 | 3.41 Comm | 0.65568 | 0.65568 | 0.65568 | 0.0 | 1.92 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.022632 | 0.022632 | 0.022632 | 0.0 | 0.07 Other | | 1.063 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501368 -409.71745 -409.71745 -100.9892 110.10752 81.801166 -494.87629 -409.71745 0 501400 -409.71818 -409.71818 33.846774 16.083206 15.787568 69.669549 -409.71818 0 501500 -409.71824 -409.71824 -4.2431875 -10.284194 0.70337137 -3.1487394 -409.71824 0 501600 -409.71825 -409.71825 1.7999103 3.7107473 -0.54628303 2.2352666 -409.71825 0 501700 -409.71825 -409.71825 0.03892072 0.029690111 -0.0039423501 0.091014398 -409.71825 0 501800 -409.71825 -409.71825 -7.6767645e-06 2.5141716e-05 -5.0765245e-05 2.5932358e-06 -409.71825 0 501856 -409.71825 -409.71825 -5.5814654e-07 -7.5955567e-07 -3.8307236e-07 -5.3181158e-07 -409.71825 0 Loop time of 23.9362 on 1 procs for 488 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 = -409.717453003 -409.718245253 -409.718245253 Force two-norm initial, final = 0.45904 1.26567e-09 Force max component initial, final = 0.420718 6.45629e-10 Final line search alpha, max atom move = 1 6.45629e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.162 | 22.162 | 22.162 | 0.0 | 92.59 Neigh | 0.58136 | 0.58136 | 0.58136 | 0.0 | 2.43 Comm | 0.38962 | 0.38962 | 0.38962 | 0.0 | 1.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.8022 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501856 -409.73563 -409.73563 -30.39376 -73.163102 132.9733 -150.99148 -409.73563 0 501900 -409.73572 -409.73572 -20.135619 -9.6542531 -22.248373 -28.504233 -409.73572 0 502000 -409.73573 -409.73573 -1.2279327 -1.282545 -1.3976758 -1.0035774 -409.73573 0 502100 -409.73573 -409.73573 -0.12590009 0.94961422 -0.65940891 -0.6679056 -409.73573 0 502200 -409.73573 -409.73573 -0.032475785 -0.048871852 -0.039802436 -0.0087530659 -409.73573 0 502300 -409.73573 -409.73573 0.0061598308 0.0091569996 0.022619954 -0.013297461 -409.73573 0 502313 -409.73573 -409.73573 -0.00056178829 -0.0022258432 6.1735437e-05 0.00047874292 -409.73573 0 Loop time of 22.2639 on 1 procs for 457 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 = -409.735626347 -409.735733489 -409.735733489 Force two-norm initial, final = 0.189247 4.91857e-06 Force max component initial, final = 0.128354 1.89216e-06 Final line search alpha, max atom move = 1 1.89216e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.554 | 20.554 | 20.554 | 0.0 | 92.32 Neigh | 0.54568 | 0.54568 | 0.54568 | 0.0 | 2.45 Comm | 0.30664 | 0.30664 | 0.30664 | 0.0 | 1.38 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.00 Other | | 0.8563 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 502313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502313 -409.7149 -409.7149 37.180821 -255.8162 175.73979 191.61888 -409.7149 0 502400 -409.71507 -409.71507 0.89498035 1.2984408 -0.42395099 1.8104512 -409.71507 0 502500 -409.71507 -409.71507 0.67776705 1.1906801 0.40075484 0.44186619 -409.71507 0 502600 -409.71507 -409.71507 0.51287591 0.75403828 0.23990798 0.54468145 -409.71507 0 502700 -409.71507 -409.71507 2.6438939e-05 0.00011469312 7.1871128e-06 -4.2563412e-05 -409.71507 0 502800 -409.71507 -409.71507 -6.7230328e-08 -2.5099229e-07 9.5618726e-08 -4.6317423e-08 -409.71507 0 502861 -409.71507 -409.71507 3.4568079e-09 -4.3609034e-09 1.0029659e-08 4.7016684e-09 -409.71507 0 Loop time of 25.1072 on 1 procs for 548 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 = -409.714903144 -409.715067884 -409.715067884 Force two-norm initial, final = 0.315934 1.53247e-11 Force max component initial, final = 0.217458 8.52511e-12 Final line search alpha, max atom move = 1 8.52511e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.496 | 23.496 | 23.496 | 0.0 | 93.58 Neigh | 0.21589 | 0.21589 | 0.21589 | 0.0 | 0.86 Comm | 0.35159 | 0.35159 | 0.35159 | 0.0 | 1.40 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.09 Other | | 1.021 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502861 -409.65954 -409.65954 98.487631 -417.83452 211.98176 501.31565 -409.65954 0 502900 -409.66034 -409.66034 -50.534836 -77.148408 25.117491 -99.573592 -409.66034 0 503000 -409.66038 -409.66038 0.69437403 1.3381452 2.1923457 -1.4473689 -409.66038 0 503100 -409.66038 -409.66038 0.52202389 0.86858836 0.28188001 0.4156033 -409.66038 0 503200 -409.66038 -409.66038 0.0496757 0.14232233 -0.10645332 0.11315809 -409.66038 0 503300 -409.66038 -409.66038 -0.0004428742 -0.0004637159 0.00046601384 -0.0013309206 -409.66038 0 503357 -409.66038 -409.66038 0.001556344 0.0012267662 0.0010006743 0.0024415914 -409.66038 0 Loop time of 23.1033 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 = -409.659536103 -409.660382081 -409.660382081 Force two-norm initial, final = 0.601069 2.49465e-06 Force max component initial, final = 0.426159 2.07535e-06 Final line search alpha, max atom move = 1 2.07535e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 93.06 Neigh | 0.45849 | 0.45849 | 0.45849 | 0.0 | 1.98 Comm | 0.31361 | 0.31361 | 0.31361 | 0.0 | 1.36 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.01 Other | | 0.8308 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 503357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503357 -409.57752 -409.57752 156.51188 -533.30341 239.82499 763.01405 -409.57752 0 503400 -409.57922 -409.57922 -53.656473 -42.86435 -62.554208 -55.550861 -409.57922 0 503500 -409.57932 -409.57932 -3.5475773 3.6500273 -8.9456956 -5.3470637 -409.57932 0 503600 -409.57932 -409.57932 -0.079548293 0.53379389 -0.81405637 0.041617603 -409.57932 0 503700 -409.57932 -409.57932 -0.09759098 -0.22011988 0.0063280489 -0.078981112 -409.57932 0 503800 -409.57932 -409.57932 -0.00020108146 0.00043098874 -6.443511e-05 -0.000969798 -409.57932 0 503900 -409.57932 -409.57932 -8.3451893e-06 -8.8414656e-06 -4.9853812e-06 -1.1208721e-05 -409.57932 0 504000 -409.57932 -409.57932 1.3896333e-08 1.6974149e-08 6.3309547e-09 1.8383896e-08 -409.57932 0 504006 -409.57932 -409.57932 -7.0309828e-08 -8.2035328e-08 -6.7126273e-08 -6.1767883e-08 -409.57932 0 Loop time of 29.9328 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 = -409.577524361 -409.579320717 -409.579320717 Force two-norm initial, final = 0.84496 1.05459e-10 Force max component initial, final = 0.648674 6.97712e-11 Final line search alpha, max atom move = 1 6.97712e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.628 | 27.628 | 27.628 | 0.0 | 92.30 Neigh | 0.67461 | 0.67461 | 0.67461 | 0.0 | 2.25 Comm | 0.44421 | 0.44421 | 0.44421 | 0.0 | 1.48 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.07 Other | | 1.163 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504006 -409.47863 -409.47863 186.11377 -613.19691 246.92327 924.61494 -409.47863 0 504100 -409.48119 -409.48119 2.8270133 -13.560336 2.6083402 19.433036 -409.48119 0 504200 -409.48121 -409.48121 -0.66344252 0.32704734 -1.5845867 -0.73278823 -409.48121 0 504300 -409.48121 -409.48121 1.1797049 0.16998072 1.3303271 2.038807 -409.48121 0 504400 -409.48121 -409.48121 0.0035820126 -0.0021464358 0.0037666357 0.009125838 -409.48121 0 504500 -409.48121 -409.48121 -0.00068298286 0.00037855878 0.0015429284 -0.0039704358 -409.48121 0 504538 -409.48121 -409.48121 3.3623447e-06 -0.00057577495 0.00026050746 0.00032535453 -409.48121 0 Loop time of 24.92 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 = -409.478632692 -409.481208399 -409.481208399 Force two-norm initial, final = 1.00083 1.40008e-06 Force max component initial, final = 0.786155 4.89784e-07 Final line search alpha, max atom move = 1 4.89784e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.741 | 22.741 | 22.741 | 0.0 | 91.26 Neigh | 0.8057 | 0.8057 | 0.8057 | 0.0 | 3.23 Comm | 0.44217 | 0.44217 | 0.44217 | 0.0 | 1.77 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.00 Other | | 0.9294 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504538 -409.37267 -409.37267 204.91735 -636.39189 243.59202 1007.5519 -409.37267 0 504600 -409.37556 -409.37556 -5.2838883 -8.7208616 -6.4027353 -0.72806799 -409.37556 0 504700 -409.37562 -409.37562 -0.80780155 2.1796159 -2.934677 -1.6683435 -409.37562 0 504800 -409.37562 -409.37562 -1.0777696 2.2249554 -1.2516545 -4.2066097 -409.37562 0 504900 -409.37562 -409.37562 -1.6798733 -0.63216506 -1.3080963 -3.0993586 -409.37562 0 505000 -409.37562 -409.37562 0.029144369 -0.015728029 0.080081947 0.023079187 -409.37562 0 505100 -409.37562 -409.37562 0.0002731505 0.00021150875 -0.00051584418 0.0011237869 -409.37562 0 505200 -409.37562 -409.37562 -7.9391661e-06 -1.1915938e-05 -8.7896981e-06 -3.1118617e-06 -409.37562 0 505300 -409.37562 -409.37562 -1.1930022e-07 -1.0283201e-07 -1.1477651e-07 -1.4029215e-07 -409.37562 0 505400 -409.37562 -409.37562 4.1267229e-09 1.1489218e-08 5.1612018e-09 -4.2702508e-09 -409.37562 0 505500 -409.37562 -409.37562 -1.3930484e-09 -1.8088297e-09 -1.3245417e-09 -1.0457738e-09 -409.37562 0 505524 -409.37562 -409.37562 1.1623951e-08 8.9177581e-09 9.7047509e-09 1.6249344e-08 -409.37562 0 Loop time of 45.3544 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.37266936 -409.375624175 -409.375624175 Force two-norm initial, final = 1.07184 1.79893e-11 Force max component initial, final = 0.856802 1.3816e-11 Final line search alpha, max atom move = 1 1.3816e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.373 | 42.373 | 42.373 | 0.0 | 93.43 Neigh | 0.76006 | 0.76006 | 0.76006 | 0.0 | 1.68 Comm | 0.62258 | 0.62258 | 0.62258 | 0.0 | 1.37 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.05 Other | | 1.576 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 505524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505524 -409.26833 -409.26833 202.77743 -620.93175 225.45414 1003.8099 -409.26833 0 505600 -409.27118 -409.27118 -8.0665547 -2.5213743 -14.619006 -7.0592838 -409.27118 0 505700 -409.2712 -409.2712 -2.4847829 -2.9046015 -1.0855159 -3.4642311 -409.2712 0 505800 -409.2712 -409.2712 -0.017484621 0.10155825 0.068358193 -0.22237031 -409.2712 0 505873 -409.2712 -409.2712 0.0011344894 -0.0005420485 0.0019503587 0.0019951581 -409.2712 0 Loop time of 16.3411 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.26833095 -409.271195711 -409.271195711 Force two-norm initial, final = 1.05925 6.15848e-06 Force max component initial, final = 0.853763 1.69668e-06 Final line search alpha, max atom move = 1 1.69668e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.968 | 14.968 | 14.968 | 0.0 | 91.60 Neigh | 0.568 | 0.568 | 0.568 | 0.0 | 3.48 Comm | 0.22539 | 0.22539 | 0.22539 | 0.0 | 1.38 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.00 Other | | 0.5791 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 505873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505873 -409.17274 -409.17274 188.27323 -562.75469 198.35075 929.22364 -409.17274 0 505900 -409.17496 -409.17496 -23.481772 52.031213 -60.176288 -62.300239 -409.17496 0 506000 -409.17515 -409.17515 0.52508768 3.397743 -2.4114831 0.58900308 -409.17515 0 506100 -409.17515 -409.17515 0.98801007 1.9468993 0.54924013 0.46789075 -409.17515 0 506200 -409.17515 -409.17515 0.29169206 0.94630727 0.039493794 -0.11072488 -409.17515 0 506300 -409.17515 -409.17515 -0.047851683 -0.090974279 -0.12347008 0.070889306 -409.17515 0 506400 -409.17515 -409.17515 -0.014402646 -0.015290846 -0.0070340557 -0.020883037 -409.17515 0 506410 -409.17515 -409.17515 0.014783692 0.020595068 0.014661297 0.0090947116 -409.17515 0 Loop time of 25.0184 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 = -409.172739464 -409.175147054 -409.175147054 Force two-norm initial, final = 0.973647 2.427e-05 Force max component initial, final = 0.790461 1.75268e-05 Final line search alpha, max atom move = 1 1.75268e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.079 | 23.079 | 23.079 | 0.0 | 92.25 Neigh | 0.71098 | 0.71098 | 0.71098 | 0.0 | 2.84 Comm | 0.41319 | 0.41319 | 0.41319 | 0.0 | 1.65 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.08 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.00 Other | | 0.7934 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 506410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506410 -409.09136 -409.09136 161.10821 -476.90218 163.29794 796.92887 -409.09136 0 506500 -409.0931 -409.0931 14.454905 -3.3283896 25.614085 21.07902 -409.0931 0 506600 -409.09311 -409.09311 1.0100732 0.50117559 1.8317534 0.69729047 -409.09311 0 506700 -409.09311 -409.09311 2.011007 -0.12057304 2.9470612 3.206533 -409.09311 0 506800 -409.09311 -409.09311 0.10650214 0.064382246 0.11758841 0.13753576 -409.09311 0 506900 -409.09311 -409.09311 0.00051974716 0.0051892413 -0.0038286222 0.0001986223 -409.09311 0 507000 -409.09311 -409.09311 2.0843662e-05 -7.6271944e-05 -7.0310802e-05 0.00020911373 -409.09311 0 507079 -409.09311 -409.09311 -8.8521642e-06 -6.9605754e-06 -8.0435841e-06 -1.1552333e-05 -409.09311 0 Loop time of 30.6853 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 = -409.09136122 -409.093108852 -409.093108852 Force two-norm initial, final = 0.831482 1.34157e-08 Force max component initial, final = 0.678031 9.8278e-09 Final line search alpha, max atom move = 1 9.8278e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 92.95 Neigh | 0.54711 | 0.54711 | 0.54711 | 0.0 | 1.78 Comm | 0.40881 | 0.40881 | 0.40881 | 0.0 | 1.33 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.042291 | 0.042291 | 0.042291 | 0.0 | 0.14 Other | | 1.164 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507079 -409.02819 -409.02819 125.98689 -367.39367 123.93569 621.41865 -409.02819 0 507100 -409.02913 -409.02913 -13.061329 -8.7119896 -9.8889355 -20.583063 -409.02913 0 507200 -409.02924 -409.02924 -7.8866779 -3.3537393 -16.848108 -3.4581867 -409.02924 0 507300 -409.02925 -409.02925 -1.0604853 -0.15977196 -1.6801954 -1.3414885 -409.02925 0 507400 -409.02925 -409.02925 -0.79041499 -0.81157884 0.14961645 -1.7092826 -409.02925 0 507500 -409.02925 -409.02925 0.013693814 -0.40484144 0.22364223 0.22228065 -409.02925 0 507600 -409.02925 -409.02925 0.00031704832 -0.013173688 -0.017553273 0.031678105 -409.02925 0 507700 -409.02925 -409.02925 -0.028301589 -0.11777634 -0.047236863 0.08010844 -409.02925 0 507800 -409.02925 -409.02925 0.00084128112 0.0015255075 -0.00038203906 0.0013803749 -409.02925 0 507900 -409.02925 -409.02925 0.00015017977 0.00025011519 7.3135179e-05 0.00012728893 -409.02925 0 508000 -409.02925 -409.02925 -3.4927344e-08 6.9436567e-09 -2.3235439e-08 -8.8490251e-08 -409.02925 0 508100 -409.02925 -409.02925 7.9310704e-10 -1.2488603e-09 7.8368773e-09 -4.2086959e-09 -409.02925 0 508108 -409.02925 -409.02925 2.1485129e-08 2.4303123e-08 3.2793475e-08 7.3587909e-09 -409.02925 0 Loop time of 47.2705 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.028187682 -409.02924579 -409.02924579 Force two-norm initial, final = 0.645992 3.60283e-11 Force max component initial, final = 0.528781 2.79058e-11 Final line search alpha, max atom move = 1 2.79058e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.857 | 43.857 | 43.857 | 0.0 | 92.78 Neigh | 0.92992 | 0.92992 | 0.92992 | 0.0 | 1.97 Comm | 0.60364 | 0.60364 | 0.60364 | 0.0 | 1.28 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.05 Other | | 1.857 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 77 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 : 508108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508108 -408.98593 -408.98593 83.893374 -244.44372 81.9164 414.20744 -408.98593 0 508200 -408.98641 -408.98641 -2.701519 -2.7691436 -4.8616488 -0.47376452 -408.98641 0 508300 -408.98641 -408.98641 -2.8685841 -1.6489617 -1.7382045 -5.2185863 -408.98641 0 508400 -408.98641 -408.98641 0.0014114681 0.13049074 0.056247683 -0.18250402 -408.98641 0 508500 -408.98641 -408.98641 0.047659266 0.0085726398 0.088730299 0.04567486 -408.98641 0 508545 -408.98641 -408.98641 -0.015461293 -0.0036197842 -0.031870441 -0.010893654 -408.98641 0 Loop time of 20.0316 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 = -408.985932811 -408.986410481 -408.986410481 Force two-norm initial, final = 0.430603 2.91295e-05 Force max component initial, final = 0.352499 2.71231e-05 Final line search alpha, max atom move = 1 2.71231e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 93.80 Neigh | 0.2713 | 0.2713 | 0.2713 | 0.0 | 1.35 Comm | 0.25963 | 0.25963 | 0.25963 | 0.0 | 1.30 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.01 Other | | 0.7103 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 508545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508545 -408.96624 -408.96624 40.925297 -112.27952 37.436614 197.6188 -408.96624 0 508600 -408.96635 -408.96635 0.37690144 -4.7731817 5.3996324 0.50425364 -408.96635 0 508700 -408.96635 -408.96635 1.0329509 3.7290165 -0.087011886 -0.54315182 -408.96635 0 508800 -408.96635 -408.96635 1.6822968 1.0631942 0.44336006 3.5403361 -408.96635 0 508900 -408.96635 -408.96635 1.0517759 1.0295281 0.28751608 1.8382836 -408.96635 0 509000 -408.96635 -408.96635 0.0068647099 -0.0035211504 0.0056189586 0.018496321 -408.96635 0 509100 -408.96635 -408.96635 2.3490724e-05 -0.00026535978 0.00018815553 0.00014767642 -408.96635 0 509200 -408.96635 -408.96635 -1.8716544e-07 -6.0368944e-06 -2.2029426e-07 5.6956923e-06 -408.96635 0 509205 -408.96635 -408.96635 -1.3830183e-08 -2.1666915e-07 -1.3803327e-07 3.1321187e-07 -408.96635 0 Loop time of 30.0636 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 = -408.966239646 -408.966353611 -408.966353611 Force two-norm initial, final = 0.203724 1.24961e-09 Force max component initial, final = 0.16819 3.51661e-10 Final line search alpha, max atom move = 1 3.51661e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.227 | 28.227 | 28.227 | 0.0 | 93.89 Neigh | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.61 Comm | 0.41185 | 0.41185 | 0.41185 | 0.0 | 1.37 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.00 Other | | 1.24 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 509205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509205 -408.96983 -408.96983 -6.238234 21.537362 -5.4079715 -34.844092 -408.96983 0 509300 -408.96984 -408.96984 -1.5812289 -0.80873344 -1.9377457 -1.9972076 -408.96984 0 509400 -408.96984 -408.96984 -0.93452644 -0.36580578 1.3112558 -3.7490293 -408.96984 0 509483 -408.96984 -408.96984 0.012393626 -0.029737175 0.014529974 0.052388079 -408.96984 0 Loop time of 12.6583 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.969829466 -408.969843179 -408.969843179 Force two-norm initial, final = 0.040232 7.1347e-05 Force max component initial, final = 0.0296564 4.45886e-05 Final line search alpha, max atom move = 1 4.45886e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 94.26 Neigh | 0.073207 | 0.073207 | 0.073207 | 0.0 | 0.58 Comm | 0.16782 | 0.16782 | 0.16782 | 0.0 | 1.33 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.01 Other | | 0.4846 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509483 -408.99653 -408.99653 -50.351614 155.03719 -48.784466 -257.30756 -408.99653 0 509500 -408.99669 -408.99669 14.668685 27.758592 0.75858316 15.488879 -408.99669 0 509600 -408.99673 -408.99673 0.57879963 -0.039039998 1.9945431 -0.21910419 -408.99673 0 509700 -408.99673 -408.99673 -1.1468159 -1.7675148 -0.58478938 -1.0881435 -408.99673 0 509800 -408.99673 -408.99673 -0.36641018 -0.55489476 -0.15333131 -0.39100446 -408.99673 0 509900 -408.99673 -408.99673 0.22372322 0.29959565 0.22606604 0.14550798 -408.99673 0 510000 -408.99673 -408.99673 7.1427845e-05 0.012242829 -0.0074081529 -0.0046203923 -408.99673 0 510100 -408.99673 -408.99673 -0.00083769543 0.00014418745 -0.0010364454 -0.0016208283 -408.99673 0 510200 -408.99673 -408.99673 4.0912404e-05 4.0903244e-05 4.1147777e-05 4.0686189e-05 -408.99673 0 510300 -408.99673 -408.99673 -3.316254e-08 -5.7420758e-08 -1.2743836e-08 -2.9323026e-08 -408.99673 0 510319 -408.99673 -408.99673 -1.9939808e-08 -3.4159597e-08 -1.2343449e-08 -1.3316378e-08 -408.99673 0 Loop time of 38.1583 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.996534834 -408.996728415 -408.996728415 Force two-norm initial, final = 0.268825 3.63682e-11 Force max component initial, final = 0.218998 2.90705e-11 Final line search alpha, max atom move = 1 2.90705e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.923 | 35.923 | 35.923 | 0.0 | 94.14 Neigh | 0.42169 | 0.42169 | 0.42169 | 0.0 | 1.11 Comm | 0.5345 | 0.5345 | 0.5345 | 0.0 | 1.40 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.06 Other | | 1.256 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510319 -409.04536 -409.04536 -93.772614 278.62444 -92.871418 -467.07087 -409.04536 0 510400 -409.04597 -409.04597 -2.0111527 5.7278736 -12.031227 0.26989492 -409.04597 0 510500 -409.04598 -409.04598 0.88935162 1.547458 0.43244469 0.68815211 -409.04598 0 510600 -409.04598 -409.04598 0.043123599 0.034507067 0.033941349 0.060922382 -409.04598 0 510700 -409.04598 -409.04598 0.0024747909 -0.0083324747 0.0034368338 0.012320014 -409.04598 0 510800 -409.04598 -409.04598 2.6490056e-06 2.5112705e-06 2.6253216e-06 2.8104248e-06 -409.04598 0 510900 -409.04598 -409.04598 1.2107045e-08 1.3019257e-07 -6.0520219e-08 -3.3351215e-08 -409.04598 0 510996 -409.04598 -409.04598 1.5033574e-09 3.3582566e-10 -9.4868805e-10 5.1229345e-09 -409.04598 0 Loop time of 31.1607 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 = -409.045360097 -409.045982001 -409.045982001 Force two-norm initial, final = 0.486744 4.9326e-12 Force max component initial, final = 0.397511 4.36023e-12 Final line search alpha, max atom move = 1 4.36023e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.116 | 29.116 | 29.116 | 0.0 | 93.44 Neigh | 0.57623 | 0.57623 | 0.57623 | 0.0 | 1.85 Comm | 0.329 | 0.329 | 0.329 | 0.0 | 1.06 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.00 Other | | 1.138 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 510996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510996 -409.11434 -409.11434 -131.46429 391.54198 -130.1552 -655.77965 -409.11434 0 511000 -409.1151 -409.1151 252.71872 378.69907 91.766458 287.69065 -409.1151 0 511100 -409.11556 -409.11556 3.5742064 -1.0880156 6.0117183 5.7989165 -409.11556 0 511200 -409.11556 -409.11556 -0.0053720183 0.37057633 -0.42871253 0.042020141 -409.11556 0 511300 -409.11556 -409.11556 0.57993065 0.88990454 0.18297974 0.66690768 -409.11556 0 511400 -409.11556 -409.11556 -0.0046217813 -0.0044661267 -0.0018423526 -0.0075568646 -409.11556 0 511500 -409.11556 -409.11556 -9.6322931e-05 -0.00011237431 -0.00010549375 -7.1100735e-05 -409.11556 0 511600 -409.11556 -409.11556 -7.4816518e-07 4.1939784e-07 -1.5510395e-06 -1.1128538e-06 -409.11556 0 511700 -409.11556 -409.11556 7.908053e-09 -1.9099561e-08 5.242508e-08 -9.6013596e-09 -409.11556 0 511710 -409.11556 -409.11556 5.5546585e-09 1.9235359e-09 9.8194832e-09 4.9209565e-09 -409.11556 0 Loop time of 32.5737 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 = -409.114335409 -409.115561593 -409.115561593 Force two-norm initial, final = 0.683196 1.27292e-11 Force max component initial, final = 0.558067 8.35605e-12 Final line search alpha, max atom move = 1 8.35605e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.523 | 30.523 | 30.523 | 0.0 | 93.70 Neigh | 0.45051 | 0.45051 | 0.45051 | 0.0 | 1.38 Comm | 0.40407 | 0.40407 | 0.40407 | 0.0 | 1.24 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.07 Other | | 1.174 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511710 -409.20036 -409.20036 -163.87366 486.22554 -167.74907 -810.09745 -409.20036 0 511800 -409.20224 -409.20224 -21.481822 -21.639181 -35.84089 -6.9653955 -409.20224 0 511900 -409.20226 -409.20226 -0.27764324 -0.25346706 -1.2030486 0.62358595 -409.20226 0 512000 -409.20226 -409.20226 0.4186686 1.1729832 1.0229505 -0.93992796 -409.20226 0 512100 -409.20226 -409.20226 -0.012223203 -0.40101063 -0.35619303 0.72053405 -409.20226 0 512200 -409.20226 -409.20226 -0.037013942 -0.017844483 -0.036354078 -0.056843264 -409.20226 0 512300 -409.20226 -409.20226 0.00022690212 -0.0078127924 0.0021724067 0.006321092 -409.20226 0 512400 -409.20226 -409.20226 0.0042601947 0.0013562414 0.0079451555 0.0034791873 -409.20226 0 512500 -409.20226 -409.20226 2.2731132e-08 -4.2009766e-08 1.0202582e-07 8.1773453e-09 -409.20226 0 512600 -409.20226 -409.20226 2.7418535e-09 1.1350334e-09 -2.2513357e-09 9.3418628e-09 -409.20226 0 512700 -409.20226 -409.20226 -5.8871481e-10 -5.4521945e-09 -5.998309e-09 9.684359e-09 -409.20226 0 512712 -409.20226 -409.20226 -1.613758e-08 -3.9598546e-08 -9.0076684e-09 1.9347548e-10 -409.20226 0 Loop time of 46.1104 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.200363192 -409.202259935 -409.202259935 Force two-norm initial, final = 0.845964 3.50657e-11 Force max component initial, final = 0.689308 3.36819e-11 Final line search alpha, max atom move = 1 3.36819e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.759 | 42.759 | 42.759 | 0.0 | 92.73 Neigh | 0.88497 | 0.88497 | 0.88497 | 0.0 | 1.92 Comm | 0.63786 | 0.63786 | 0.63786 | 0.0 | 1.38 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.0022421 | 0.0022421 | 0.0022421 | 0.0 | 0.00 Other | | 1.825 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 512712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512712 -409.29902 -409.29902 -184.17873 559.21156 -195.78758 -915.96017 -409.29902 0 512800 -409.30144 -409.30144 -17.469447 -24.961126 -20.911937 -6.5352791 -409.30144 0 512900 -409.3015 -409.3015 -0.38843937 1.4868828 -2.0391946 -0.61300638 -409.3015 0 513000 -409.3015 -409.3015 -0.31806682 0.39448599 -0.6679588 -0.68072764 -409.3015 0 513059 -409.3015 -409.3015 0.012131349 -0.00022731329 0.066970048 -0.030348688 -409.3015 0 Loop time of 16.7776 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 = -409.299015471 -409.30149621 -409.30149621 Force two-norm initial, final = 0.961609 6.95271e-05 Force max component initial, final = 0.779271 5.69742e-05 Final line search alpha, max atom move = 1 5.69742e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.975 | 14.975 | 14.975 | 0.0 | 89.26 Neigh | 0.90785 | 0.90785 | 0.90785 | 0.0 | 5.41 Comm | 0.29052 | 0.29052 | 0.29052 | 0.0 | 1.73 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.00 Other | | 0.6033 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513059 -409.40433 -409.40433 -195.05306 600.0968 -218.56406 -966.69191 -409.40433 0 513100 -409.40697 -409.40697 75.064943 40.117072 105.99429 79.083467 -409.40697 0 513200 -409.40715 -409.40715 10.435754 -1.6647329 20.391599 12.580395 -409.40715 0 513300 -409.40716 -409.40716 -3.1475841 3.5111563 -6.6148007 -6.3391081 -409.40716 0 513400 -409.40716 -409.40716 -0.72792097 -0.30153505 0.59103134 -2.4732592 -409.40716 0 513500 -409.40716 -409.40716 -0.021088281 -0.2487064 -0.13832651 0.32376807 -409.40716 0 513600 -409.40716 -409.40716 -0.0066714954 -0.0078782014 -0.001699065 -0.01043722 -409.40716 0 513700 -409.40716 -409.40716 0.0043637771 0.0073088267 0.00093875489 0.0048437496 -409.40716 0 513800 -409.40716 -409.40716 2.0383588e-07 3.7841107e-06 3.237645e-06 -6.4102481e-06 -409.40716 0 513807 -409.40716 -409.40716 -5.4760416e-05 -5.3524507e-05 -5.3927328e-05 -5.6829413e-05 -409.40716 0 Loop time of 34.763 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.404334675 -409.40716146 -409.40716146 Force two-norm initial, final = 1.02102 1.25881e-07 Force max component initial, final = 0.822297 4.83479e-08 Final line search alpha, max atom move = 1 4.83479e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.848 | 31.848 | 31.848 | 0.0 | 91.61 Neigh | 1.0732 | 1.0732 | 1.0732 | 0.0 | 3.09 Comm | 0.60989 | 0.60989 | 0.60989 | 0.0 | 1.75 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.00 Other | | 1.23 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 513807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513807 -409.50877 -409.50877 -191.41864 605.51603 -233.62702 -946.14493 -409.50877 0 513900 -409.51152 -409.51152 -7.3904758 6.2693494 -60.327604 31.886827 -409.51152 0 514000 -409.51155 -409.51155 -0.4620321 0.6425877 -1.4916826 -0.53700144 -409.51155 0 514100 -409.51155 -409.51155 -0.6082076 -1.3511478 -1.1300531 0.65657809 -409.51155 0 514200 -409.51155 -409.51155 0.029726371 0.046324845 0.039394298 0.0034599688 -409.51155 0 514300 -409.51155 -409.51155 0.0037423018 0.0018018724 0.0043712722 0.0050537607 -409.51155 0 514400 -409.51155 -409.51155 0.00017799579 0.00021107906 5.7826668e-05 0.00026508163 -409.51155 0 514500 -409.51155 -409.51155 1.9811287e-05 2.7621531e-05 1.6917738e-05 1.4894592e-05 -409.51155 0 514600 -409.51155 -409.51155 2.1932102e-09 1.4872745e-08 -4.2809323e-09 -4.0121821e-09 -409.51155 0 514634 -409.51155 -409.51155 2.3678535e-09 5.3732336e-11 1.5540039e-08 -8.4902107e-09 -409.51155 0 Loop time of 37.7983 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 = -409.50876967 -409.511551153 -409.511551153 Force two-norm initial, final = 1.01064 2.46622e-11 Force max component initial, final = 0.804681 1.32165e-11 Final line search alpha, max atom move = 1 1.32165e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.191 | 35.191 | 35.191 | 0.0 | 93.10 Neigh | 0.73393 | 0.73393 | 0.73393 | 0.0 | 1.94 Comm | 0.57646 | 0.57646 | 0.57646 | 0.0 | 1.53 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.00 Other | | 1.294 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514634 -409.60331 -409.60331 -174.07023 564.39663 -236.42813 -850.17918 -409.60331 0 514700 -409.60555 -409.60555 2.7952415 0.41942758 5.0981928 2.8681042 -409.60555 0 514800 -409.6056 -409.6056 6.4210422 -4.8188737 16.859698 7.2223026 -409.6056 0 514900 -409.6056 -409.6056 -3.1913057 -3.467886 -1.7810395 -4.3249915 -409.6056 0 515000 -409.6056 -409.6056 -0.99091733 -0.29064832 -1.4577846 -1.2243191 -409.6056 0 515100 -409.6056 -409.6056 0.012430193 0.017227718 0.0078994577 0.012163403 -409.6056 0 515200 -409.6056 -409.6056 -0.0053473741 -0.0030938226 -0.0062156362 -0.0067326635 -409.6056 0 515300 -409.6056 -409.6056 0.00047038923 0.00097262893 0.00033499486 0.00010354391 -409.6056 0 515400 -409.6056 -409.6056 -4.7833604e-09 -3.8652778e-08 -3.6352879e-08 6.0655576e-08 -409.6056 0 515412 -409.6056 -409.6056 -3.1874004e-08 -6.4788912e-08 1.9952946e-08 -5.0786045e-08 -409.6056 0 Loop time of 35.8492 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.603308078 -409.605602056 -409.605602056 Force two-norm initial, final = 0.921836 8.94592e-11 Force max component initial, final = 0.722944 5.50675e-11 Final line search alpha, max atom move = 1 5.50675e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.195 | 33.195 | 33.195 | 0.0 | 92.60 Neigh | 0.83852 | 0.83852 | 0.83852 | 0.0 | 2.34 Comm | 0.66613 | 0.66613 | 0.66613 | 0.0 | 1.86 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.01 Other | | 1.147 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 515412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515412 -409.67819 -409.67819 -140.73812 480.41852 -227.69807 -674.93481 -409.67819 0 515500 -409.67965 -409.67965 -0.11249088 1.541066 -4.2732419 2.3947032 -409.67965 0 515600 -409.67966 -409.67966 -1.1531372 -0.41564266 -0.66416832 -2.3796006 -409.67966 0 515700 -409.67966 -409.67966 -0.44077656 2.5220012 -0.0037626724 -3.8405682 -409.67966 0 515800 -409.67966 -409.67966 -0.52743484 0.17060589 -0.89678703 -0.85612336 -409.67966 0 515900 -409.67966 -409.67966 -0.019110296 -0.0016736188 0.06768776 -0.12334503 -409.67966 0 516000 -409.67966 -409.67966 5.1507846e-05 -0.00023733404 7.0327658e-05 0.00032152992 -409.67966 0 516100 -409.67966 -409.67966 -1.5331156e-05 -9.486931e-05 0.00017440311 -0.00012552727 -409.67966 0 516200 -409.67966 -409.67966 1.2075294e-08 3.592529e-08 -1.7673675e-08 1.7974267e-08 -409.67966 0 516252 -409.67966 -409.67966 -8.8061264e-09 -5.401974e-08 2.3010675e-08 4.5906864e-09 -409.67966 0 Loop time of 38.3621 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 = -409.678188444 -409.679659768 -409.679659768 Force two-norm initial, final = 0.754408 5.40032e-11 Force max component initial, final = 0.573843 4.59106e-11 Final line search alpha, max atom move = 1 4.59106e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.807 | 35.807 | 35.807 | 0.0 | 93.34 Neigh | 0.70939 | 0.70939 | 0.70939 | 0.0 | 1.85 Comm | 0.5172 | 0.5172 | 0.5172 | 0.0 | 1.35 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.018132 | 0.018132 | 0.018132 | 0.0 | 0.05 Other | | 1.31 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516252 -409.72418 -409.72418 -80.133363 362.13907 -198.36573 -404.17342 -409.72418 0 516300 -409.72472 -409.72472 -34.770259 -63.437804 -27.528436 -13.344535 -409.72472 0 516400 -409.72476 -409.72476 2.0767763 1.2636583 -1.3702966 6.3369673 -409.72476 0 516500 -409.72476 -409.72476 -1.0780613 -0.49171137 0.56002355 -3.3024961 -409.72476 0 516600 -409.72476 -409.72476 0.050307326 0.085081123 0.080665604 -0.014824749 -409.72476 0 516700 -409.72476 -409.72476 -0.00096946583 -0.0010130911 -0.00076444498 -0.0011308614 -409.72476 0 516800 -409.72476 -409.72476 -1.9232143e-06 -2.697802e-06 -1.3482414e-06 -1.7235993e-06 -409.72476 0 516900 -409.72476 -409.72476 -5.5698148e-08 -4.9711601e-08 -4.4432101e-08 -7.2950742e-08 -409.72476 0 516945 -409.72476 -409.72476 -3.0030283e-08 1.9163976e-09 -3.6070654e-08 -5.5936592e-08 -409.72476 0 Loop time of 32.1734 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 = -409.724180497 -409.724762542 -409.724762542 Force two-norm initial, final = 0.505011 5.74703e-11 Force max component initial, final = 0.343597 4.75568e-11 Final line search alpha, max atom move = 1 4.75568e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.496 | 29.496 | 29.496 | 0.0 | 91.68 Neigh | 0.93424 | 0.93424 | 0.93424 | 0.0 | 2.90 Comm | 0.4154 | 0.4154 | 0.4154 | 0.0 | 1.29 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.00 Other | | 1.326 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 85 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 : 516945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516945 -409.73411 -409.73411 -19.103432 199.65137 -165.0332 -91.928468 -409.73411 0 517000 -409.73418 -409.73418 -2.4231339 1.4748666 -4.5260379 -4.2182305 -409.73418 0 517100 -409.73418 -409.73418 2.1475819 0.71105864 2.3078847 3.4238023 -409.73418 0 517200 -409.73418 -409.73418 1.5223908 2.103718 0.60416984 1.8592846 -409.73418 0 517300 -409.73418 -409.73418 -0.44512542 -0.55569643 -0.5878369 -0.19184292 -409.73418 0 517400 -409.73418 -409.73418 -0.059968213 -0.078331391 -0.033965097 -0.06760815 -409.73418 0 517500 -409.73418 -409.73418 -0.054147917 -0.061624737 -0.046702613 -0.0541164 -409.73418 0 517600 -409.73418 -409.73418 -0.0041294087 -0.0029228379 -0.0053334581 -0.0041319301 -409.73418 0 517700 -409.73418 -409.73418 0.0015245455 0.00080874477 0.0015015591 0.0022633327 -409.73418 0 517768 -409.73418 -409.73418 -2.0855857e-08 -1.2927303e-07 -4.5037468e-08 1.1174293e-07 -409.73418 0 Loop time of 37.2444 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734112566 -409.734182856 -409.734182856 Force two-norm initial, final = 0.236541 6.11967e-10 Force max component initial, final = 0.169717 1.22957e-10 Final line search alpha, max atom move = 1 1.22957e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.216 | 35.216 | 35.216 | 0.0 | 94.55 Neigh | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.51 Comm | 0.59492 | 0.59492 | 0.59492 | 0.0 | 1.60 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.00 Other | | 1.241 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 517768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517768 -409.70482 -409.70482 57.069037 20.997069 -116.17683 266.38687 -409.70482 0 517800 -409.70504 -409.70504 -23.808086 -9.6662507 -24.295743 -37.462264 -409.70504 0 517900 -409.70506 -409.70506 1.1782443 6.0841711 -0.29859734 -2.2508407 -409.70506 0 518000 -409.70506 -409.70506 1.1763558 -1.4802127 2.1189958 2.8902842 -409.70506 0 518100 -409.70506 -409.70506 -0.90997953 -1.2216395 -0.65872425 -0.84957487 -409.70506 0 518200 -409.70506 -409.70506 0.0049912074 0.085591835 0.050377277 -0.12099549 -409.70506 0 518300 -409.70506 -409.70506 -0.0012929084 -0.0010062124 -0.0014293277 -0.0014431851 -409.70506 0 518400 -409.70506 -409.70506 -0.00013181561 -0.00026833245 -0.0004210759 0.00029396152 -409.70506 0 518500 -409.70506 -409.70506 -1.5014911e-06 -3.8928113e-07 -4.531716e-07 -3.6620207e-06 -409.70506 0 518600 -409.70506 -409.70506 -2.6044146e-09 -7.4258839e-10 1.2746822e-09 -8.3453376e-09 -409.70506 0 518636 -409.70506 -409.70506 1.503782e-09 2.1548594e-09 1.8874412e-09 4.6904539e-10 -409.70506 0 Loop time of 39.6219 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 = -409.704817562 -409.705062465 -409.705062465 Force two-norm initial, final = 0.260322 3.44642e-12 Force max component initial, final = 0.226444 1.83183e-12 Final line search alpha, max atom move = 1 1.83183e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.306 | 37.306 | 37.306 | 0.0 | 94.15 Neigh | 0.32899 | 0.32899 | 0.32899 | 0.0 | 0.83 Comm | 0.58998 | 0.58998 | 0.58998 | 0.0 | 1.49 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.06 Other | | 1.374 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518636 -409.63804 -409.63804 126.113 -164.01255 -67.627028 609.97858 -409.63804 0 518700 -409.63917 -409.63917 -7.6658248 -28.172217 2.5211703 2.6535725 -409.63917 0 518800 -409.63918 -409.63918 3.515583 1.3395407 3.5182234 5.6889849 -409.63918 0 518900 -409.63918 -409.63918 -0.097149638 -0.021790091 -0.10138991 -0.16826891 -409.63918 0 519000 -409.63918 -409.63918 0.0085131374 0.0082806613 0.02908801 -0.011829259 -409.63918 0 519100 -409.63918 -409.63918 -0.0053994225 -0.0057429001 -0.005692026 -0.0047633413 -409.63918 0 519200 -409.63918 -409.63918 7.3352043e-05 2.3264775e-05 0.00028730282 -9.051147e-05 -409.63918 0 519300 -409.63918 -409.63918 1.0762598e-07 -4.549969e-07 3.4506874e-07 4.3280611e-07 -409.63918 0 519400 -409.63918 -409.63918 -1.1103422e-07 -2.2142741e-07 -1.9338717e-09 -1.0974139e-07 -409.63918 0 519453 -409.63918 -409.63918 1.943085e-10 2.2588468e-09 -5.8192751e-09 4.1433538e-09 -409.63918 0 Loop time of 37.5376 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 = -409.638040286 -409.639183027 -409.639183027 Force two-norm initial, final = 0.56736 1.1574e-11 Force max component initial, final = 0.518539 4.94741e-12 Final line search alpha, max atom move = 1 4.94741e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.836 | 34.836 | 34.836 | 0.0 | 92.80 Neigh | 0.45821 | 0.45821 | 0.45821 | 0.0 | 1.22 Comm | 0.71709 | 0.71709 | 0.71709 | 0.0 | 1.91 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.00 Other | | 1.524 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 519453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519453 -409.53995 -409.53995 183.94843 -330.70183 -22.599048 905.14618 -409.53995 0 519500 -409.54232 -409.54232 75.831109 135.47235 61.36021 30.660767 -409.54232 0 519600 -409.5424 -409.5424 2.4450048 0.82056011 -7.7335286 14.247983 -409.5424 0 519700 -409.5424 -409.5424 0.82012496 -0.66180924 1.6892656 1.4329185 -409.5424 0 519800 -409.5424 -409.5424 0.14054992 0.31322071 -0.0077014056 0.11613048 -409.5424 0 519900 -409.5424 -409.5424 -0.11870913 -0.012891066 -0.21780862 -0.12542772 -409.5424 0 520000 -409.5424 -409.5424 0.019204686 0.02599067 0.020265538 0.01135785 -409.5424 0 520076 -409.5424 -409.5424 0.0065257789 0.0020014736 0.0088292897 0.0087465735 -409.5424 0 Loop time of 28.7208 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 = -409.539948843 -409.542397537 -409.542397537 Force two-norm initial, final = 0.858665 1.10945e-05 Force max component initial, final = 0.769535 7.50725e-06 Final line search alpha, max atom move = 1 7.50725e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.561 | 26.561 | 26.561 | 0.0 | 92.48 Neigh | 0.70783 | 0.70783 | 0.70783 | 0.0 | 2.46 Comm | 0.36473 | 0.36473 | 0.36473 | 0.0 | 1.27 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.00 Other | | 1.085 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520076 -409.41969 -409.41969 228.87909 -461.17372 16.366291 1131.4447 -409.41969 0 520100 -409.42304 -409.42304 17.33772 22.81648 13.090059 16.106622 -409.42304 0 520200 -409.42339 -409.42339 -3.0754763 5.7178144 -8.9755494 -5.968694 -409.42339 0 520300 -409.4234 -409.4234 -0.32064801 1.5027689 -0.77526732 -1.6894456 -409.4234 0 520400 -409.4234 -409.4234 0.039434277 0.19846891 0.12440367 -0.20456975 -409.4234 0 520500 -409.4234 -409.4234 0.0075859589 0.015477051 0.003164009 0.0041168172 -409.4234 0 520600 -409.4234 -409.4234 -0.0011710336 0.0011207086 -0.0038852715 -0.00074853785 -409.4234 0 520700 -409.4234 -409.4234 2.3019164e-05 0.00013201837 -3.1900541e-05 -3.106034e-05 -409.4234 0 520800 -409.4234 -409.4234 -7.4677408e-09 2.4194571e-08 2.7465896e-08 -7.4063689e-08 -409.4234 0 520837 -409.4234 -409.4234 4.3889357e-08 9.8717693e-09 6.7630268e-08 5.4166034e-08 -409.4234 0 Loop time of 34.8885 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.419689373 -409.423396499 -409.423396499 Force two-norm initial, final = 1.08641 7.93835e-11 Force max component initial, final = 0.962071 5.75126e-11 Final line search alpha, max atom move = 1 5.75126e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.528 | 32.528 | 32.528 | 0.0 | 93.24 Neigh | 0.50716 | 0.50716 | 0.50716 | 0.0 | 1.45 Comm | 0.5935 | 0.5935 | 0.5935 | 0.0 | 1.70 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.00 Other | | 1.257 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 520837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520837 -409.28733 -409.28733 255.36821 -546.89024 45.640922 1267.3539 -409.28733 0 520900 -409.29177 -409.29177 27.883736 -7.7820812 78.452897 12.980393 -409.29177 0 521000 -409.29185 -409.29185 -0.21258523 -0.14727099 -0.96208329 0.47159858 -409.29185 0 521100 -409.29185 -409.29185 0.10876685 -0.17064215 0.20888899 0.28805372 -409.29185 0 521200 -409.29185 -409.29185 0.041925543 0.074490612 -0.053015109 0.10430113 -409.29185 0 521300 -409.29185 -409.29185 0.00056862014 -8.7609706e-05 0.0028668018 -0.0010733316 -409.29185 0 521304 -409.29185 -409.29185 0.00023778748 -0.00012108004 -0.001924639 0.0027590814 -409.29185 0 Loop time of 21.8459 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 = -409.287331157 -409.291852339 -409.291852339 Force two-norm initial, final = 1.22646 2.93764e-06 Force max component initial, final = 1.07784 2.34606e-06 Final line search alpha, max atom move = 1 2.34606e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 92.15 Neigh | 0.66116 | 0.66116 | 0.66116 | 0.0 | 3.03 Comm | 0.32895 | 0.32895 | 0.32895 | 0.0 | 1.51 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.00 Other | | 0.7228 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521304 -409.22917 -409.22917 118.48131 -8.0271609 -224.158 587.62909 -409.22917 0 521400 -409.23014 -409.23014 -2.8448509 -1.6722785 -5.3926855 -1.4695887 -409.23014 0 521500 -409.23014 -409.23014 0.41287653 0.8549502 0.46358322 -0.079903846 -409.23014 0 521600 -409.23014 -409.23014 0.043419107 -0.11693045 -0.46806969 0.71525746 -409.23014 0 521700 -409.23014 -409.23014 0.080081124 0.052085228 0.075898262 0.11225988 -409.23014 0 521800 -409.23014 -409.23014 0.002804446 0.0106922 0.0033163679 -0.0055952303 -409.23014 0 521900 -409.23014 -409.23014 0.00024556635 -0.00025198321 -8.6108673e-06 0.00099729312 -409.23014 0 522000 -409.23014 -409.23014 2.4724824e-05 4.5923843e-05 4.8012257e-05 -1.9761629e-05 -409.23014 0 522100 -409.23014 -409.23014 -1.2114409e-07 -1.7093119e-07 -1.0974781e-07 -8.2753272e-08 -409.23014 0 522200 -409.23014 -409.23014 -8.8273816e-10 9.5614888e-09 1.9990224e-08 -3.2199928e-08 -409.23014 0 522300 -409.23014 -409.23014 -1.2918962e-09 -1.6602264e-09 -1.5240419e-09 -6.9142047e-10 -409.23014 0 522400 -409.23014 -409.23014 -3.6826742e-09 -3.7167313e-09 8.6129264e-10 -8.1925839e-09 -409.23014 0 522425 -409.23014 -409.23014 -8.4760192e-10 2.8260867e-09 -1.2681803e-10 -5.2420744e-09 -409.23014 0 Loop time of 51.129 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.229172038 -409.230140163 -409.230140163 Force two-norm initial, final = 0.559236 5.44081e-12 Force max component initial, final = 0.499862 4.45877e-12 Final line search alpha, max atom move = 1 4.45877e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.812 | 47.812 | 47.812 | 0.0 | 93.51 Neigh | 0.58547 | 0.58547 | 0.58547 | 0.0 | 1.15 Comm | 0.74953 | 0.74953 | 0.74953 | 0.0 | 1.47 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.00 Other | | 1.979 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 522425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522425 -409.08271 -409.08271 279.40784 -578.15732 20.007374 1396.3735 -409.08271 0 522500 -409.0879 -409.0879 -66.056235 -110.43501 -37.611885 -50.121811 -409.0879 0 522600 -409.08798 -409.08798 -0.11167608 -1.6461148 -2.7462682 4.0573548 -409.08798 0 522700 -409.08798 -409.08798 -0.93956757 -0.94312247 -1.1890587 -0.6865215 -409.08798 0 522800 -409.08798 -409.08798 -0.083623729 -0.026386179 0.13556806 -0.36005307 -409.08798 0 522900 -409.08798 -409.08798 -0.0038562695 0.0066342746 -0.0085033588 -0.0096997241 -409.08798 0 523000 -409.08798 -409.08798 -1.4977137e-08 -5.7295353e-06 9.8690129e-06 -4.184409e-06 -409.08798 0 523100 -409.08798 -409.08798 2.943334e-08 1.4332654e-07 3.009617e-08 -8.5122694e-08 -409.08798 0 523147 -409.08798 -409.08798 4.7556374e-10 1.0896516e-08 -2.4112185e-09 -7.0586065e-09 -409.08798 0 Loop time of 33.4382 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 = -409.082709133 -409.087977461 -409.087977461 Force two-norm initial, final = 1.34212 1.16685e-11 Force max component initial, final = 1.18794 9.27479e-12 Final line search alpha, max atom move = 1 9.27479e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.895 | 30.895 | 30.895 | 0.0 | 92.39 Neigh | 0.73537 | 0.73537 | 0.73537 | 0.0 | 2.20 Comm | 0.49788 | 0.49788 | 0.49788 | 0.0 | 1.49 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.00 Other | | 1.308 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523147 -408.94797 -408.94797 266.77201 -578.09545 33.581672 1344.8298 -408.94797 0 523200 -408.95255 -408.95255 -64.276672 -128.77418 -43.466983 -20.588855 -408.95255 0 523300 -408.95273 -408.95273 -0.029070022 1.6471837 -0.59668455 -1.1377093 -408.95273 0 523400 -408.95273 -408.95273 -0.86164647 -5.006014 0.8830992 1.5379754 -408.95273 0 523500 -408.95273 -408.95273 -0.48329949 -2.4055017 -0.57636979 1.531973 -408.95273 0 523600 -408.95273 -408.95273 0.00053168556 0.0014466373 -0.0019990769 0.0021474962 -408.95273 0 Loop time of 21.1743 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 = -408.947970058 -408.952732034 -408.952732034 Force two-norm initial, final = 1.29882 4.4716e-06 Force max component initial, final = 1.14436 1.82709e-06 Final line search alpha, max atom move = 1 1.82709e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.367 | 19.367 | 19.367 | 0.0 | 91.47 Neigh | 0.80866 | 0.80866 | 0.80866 | 0.0 | 3.82 Comm | 0.32821 | 0.32821 | 0.32821 | 0.0 | 1.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.00 Other | | 0.6692 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 523600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523600 -408.82671 -408.82671 244.11847 -535.12287 40.805312 1226.673 -408.82671 0 523700 -408.83056 -408.83056 -3.3691182 1.0613846 14.633626 -25.802365 -408.83056 0 523800 -408.83059 -408.83059 2.8269871 2.3555523 1.9726896 4.1527196 -408.83059 0 523900 -408.83059 -408.83059 0.99970402 -0.13037399 0.34964713 2.7798389 -408.83059 0 524000 -408.83059 -408.83059 -0.14230632 0.68679969 -0.64542173 -0.46829692 -408.83059 0 524072 -408.83059 -408.83059 0.0020525769 -0.0098440635 0.027655805 -0.011654011 -408.83059 0 Loop time of 22.3844 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.826709451 -408.830593932 -408.830593932 Force two-norm initial, final = 1.1869 2.78927e-05 Force max component initial, final = 1.04407 2.3542e-05 Final line search alpha, max atom move = 1 2.3542e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.153 | 20.153 | 20.153 | 0.0 | 90.03 Neigh | 1.059 | 1.059 | 1.059 | 0.0 | 4.73 Comm | 0.44259 | 0.44259 | 0.44259 | 0.0 | 1.98 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.10 Other | | 0.7082 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 524072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524072 -408.72341 -408.72341 208.48004 -467.79365 40.231545 1053.0022 -408.72341 0 524100 -408.72601 -408.72601 -18.723225 -16.095438 -35.496463 -4.5777743 -408.72601 0 524200 -408.72624 -408.72624 1.0807376 -10.610276 2.8206802 11.031808 -408.72624 0 524300 -408.72624 -408.72624 1.7956864 1.6952142 2.4503787 1.2414665 -408.72624 0 524400 -408.72624 -408.72624 0.046847697 0.075502532 0.073700158 -0.008659599 -408.72624 0 524500 -408.72624 -408.72624 -0.00031315186 0.00046823255 0.00019561896 -0.0016033071 -408.72624 0 524600 -408.72624 -408.72624 -3.9393491e-06 -3.7648662e-05 -4.5318521e-06 3.0362467e-05 -408.72624 0 524619 -408.72624 -408.72624 2.0111306e-07 -3.7472322e-07 7.0358524e-07 2.7447717e-07 -408.72624 0 Loop time of 25.6032 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 = -408.723407941 -408.726238456 -408.726238456 Force two-norm initial, final = 1.02155 3.52446e-09 Force max component initial, final = 0.896448 1.05331e-09 Final line search alpha, max atom move = 1 1.05331e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.407 | 23.407 | 23.407 | 0.0 | 91.42 Neigh | 0.78276 | 0.78276 | 0.78276 | 0.0 | 3.06 Comm | 0.29763 | 0.29763 | 0.29763 | 0.0 | 1.16 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.00 Other | | 1.114 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 524619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524619 -408.64125 -408.64125 166.64668 -377.24744 35.453767 841.73371 -408.64125 0 524700 -408.64302 -408.64302 -2.6267514 -1.7754722 -2.5418223 -3.5629598 -408.64302 0 524800 -408.64305 -408.64305 -0.41979333 -0.61529801 -0.23737511 -0.40670687 -408.64305 0 524900 -408.64305 -408.64305 -0.23369581 0.19989496 -0.2766564 -0.62432599 -408.64305 0 525000 -408.64305 -408.64305 0.6778096 0.84184858 0.58548429 0.60609594 -408.64305 0 525100 -408.64305 -408.64305 -0.00033675385 4.6352237e-05 -0.00018910118 -0.00086751259 -408.64305 0 525200 -408.64305 -408.64305 -5.9898735e-06 -4.6946996e-06 -3.8255428e-06 -9.4493782e-06 -408.64305 0 525300 -408.64305 -408.64305 -2.4770788e-07 -2.2221746e-07 -2.209941e-07 -2.9991208e-07 -408.64305 0 525303 -408.64305 -408.64305 -8.9148117e-08 -4.9519313e-08 5.1116895e-08 -2.6904193e-07 -408.64305 0 Loop time of 31.4778 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.641250786 -408.643049519 -408.643049519 Force two-norm initial, final = 0.817672 5.19248e-10 Force max component initial, final = 0.716728 2.29068e-10 Final line search alpha, max atom move = 1 2.29068e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.25 | 29.25 | 29.25 | 0.0 | 92.92 Neigh | 0.59284 | 0.59284 | 0.59284 | 0.0 | 1.88 Comm | 0.37004 | 0.37004 | 0.37004 | 0.0 | 1.18 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.00 Other | | 1.263 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 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 : 525303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525303 -408.58245 -408.58245 119.72834 -270.8934 26.958278 603.12015 -408.58245 0 525400 -408.58337 -408.58337 2.2310266 3.917237 2.5215926 0.25425015 -408.58337 0 525500 -408.58338 -408.58338 -0.21738652 -0.05312791 -1.0880438 0.48901218 -408.58338 0 525600 -408.58338 -408.58338 -0.56371176 0.10140574 -0.40829859 -1.3842424 -408.58338 0 525700 -408.58338 -408.58338 0.030812884 -0.021073011 -0.0022618273 0.11577349 -408.58338 0 525800 -408.58338 -408.58338 -0.0032856507 0.029362762 0.0044713352 -0.04369105 -408.58338 0 525900 -408.58338 -408.58338 -7.6043788e-06 -1.5709065e-05 -1.0113526e-05 3.0094546e-06 -408.58338 0 526000 -408.58338 -408.58338 -3.9346886e-06 9.7155145e-06 2.9567049e-05 -5.1086629e-05 -408.58338 0 526100 -408.58338 -408.58338 8.4792445e-09 6.569824e-10 1.5911175e-08 8.8695762e-09 -408.58338 0 526112 -408.58338 -408.58338 3.5401519e-09 -4.0379187e-08 5.2262857e-09 4.5773357e-08 -408.58338 0 Loop time of 37.3284 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 = -408.582447223 -408.583376098 -408.583376098 Force two-norm initial, final = 0.586246 5.2733e-11 Force max component initial, final = 0.513632 3.89796e-11 Final line search alpha, max atom move = 1 3.89796e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.125 | 35.125 | 35.125 | 0.0 | 94.10 Neigh | 0.52316 | 0.52316 | 0.52316 | 0.0 | 1.40 Comm | 0.4759 | 0.4759 | 0.4759 | 0.0 | 1.27 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.00 Other | | 1.202 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 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 : 526112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526112 -408.54838 -408.54838 70.880462 -156.04399 17.458953 351.22643 -408.54838 0 526200 -408.5487 -408.5487 -5.1223551 -8.9092992 -0.55909871 -5.8986675 -408.5487 0 526300 -408.5487 -408.5487 -1.3760329 -1.2870354 -2.0748051 -0.76625831 -408.5487 0 526400 -408.5487 -408.5487 -0.1417002 -0.28072755 -0.47508369 0.33071063 -408.5487 0 526500 -408.5487 -408.5487 0.01024446 0.1083709 -0.056113288 -0.021524228 -408.5487 0 526600 -408.5487 -408.5487 -0.00081260458 -0.01967449 0.005697933 0.011538743 -408.5487 0 526700 -408.5487 -408.5487 -1.3605424e-06 -7.1989333e-06 2.2092635e-05 -1.8975329e-05 -408.5487 0 526800 -408.5487 -408.5487 -6.2572067e-08 1.8491006e-06 -2.6692589e-06 6.3244216e-07 -408.5487 0 526900 -408.5487 -408.5487 -1.2047716e-08 -1.7193266e-08 -5.6297407e-09 -1.3320143e-08 -408.5487 0 526985 -408.5487 -408.5487 3.3005049e-10 -1.1401349e-09 -4.9383592e-09 7.0686455e-09 -408.5487 0 Loop time of 39.8249 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 = -408.548382211 -408.548704554 -408.548704554 Force two-norm initial, final = 0.341119 8.11719e-12 Force max component initial, final = 0.299148 6.02035e-12 Final line search alpha, max atom move = 1 6.02035e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.642 | 37.642 | 37.642 | 0.0 | 94.52 Neigh | 0.32879 | 0.32879 | 0.32879 | 0.0 | 0.83 Comm | 0.50495 | 0.50495 | 0.50495 | 0.0 | 1.27 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.06 Other | | 1.326 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526985 -408.53983 -408.53983 19.751355 -36.191916 5.7834577 89.662524 -408.53983 0 527000 -408.53986 -408.53986 0.018778495 3.3481195 0.46748747 -3.7592715 -408.53986 0 527100 -408.53986 -408.53986 -0.99372915 -3.555304 -1.5463256 2.1204421 -408.53986 0 527200 -408.53986 -408.53986 0.091095267 0.12741536 -0.077680572 0.22355101 -408.53986 0 527300 -408.53986 -408.53986 -0.03308934 0.0671276 -0.087193636 -0.079201984 -408.53986 0 527400 -408.53986 -408.53986 -0.00014275302 4.7227058e-06 -0.00011024322 -0.00032273856 -408.53986 0 527500 -408.53986 -408.53986 -4.4377278e-08 -5.671998e-08 -2.4730459e-08 -5.1681395e-08 -408.53986 0 527600 -408.53986 -408.53986 -1.952511e-08 -2.0947391e-08 -1.2380102e-08 -2.5247836e-08 -408.53986 0 527699 -408.53986 -408.53986 1.58687e-09 3.2427222e-09 -5.8652901e-10 2.1044168e-09 -408.53986 0 Loop time of 32.4321 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 = -408.539827693 -408.5398608 -408.5398608 Force two-norm initial, final = 0.0879856 6.31355e-12 Force max component initial, final = 0.0763729 2.76218e-12 Final line search alpha, max atom move = 1 2.76218e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.668 | 30.668 | 30.668 | 0.0 | 94.56 Neigh | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.36 Comm | 0.36821 | 0.36821 | 0.36821 | 0.0 | 1.14 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.07 Other | | 1.256 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 615.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527699 -408.55694 -408.55694 -33.07921 78.527787 -8.2081734 -169.55724 -408.55694 0 527700 -408.55695 -408.55695 23.465273 30.701131 9.4071482 30.287541 -408.55695 0 527800 -408.55703 -408.55703 4.1624278 1.125101 4.6805786 6.6816037 -408.55703 0 527900 -408.55703 -408.55703 0.28849471 0.16207713 1.6112033 -0.90779626 -408.55703 0 528000 -408.55703 -408.55703 -0.81691583 -0.91831178 -0.46411638 -1.0683193 -408.55703 0 528100 -408.55703 -408.55703 0.23337838 0.2040225 0.29643842 0.19967422 -408.55703 0 528200 -408.55703 -408.55703 0.041315117 0.069637544 0.039373137 0.014934671 -408.55703 0 528300 -408.55703 -408.55703 0.010041688 0.0059914086 0.00270751 0.021426145 -408.55703 0 528327 -408.55703 -408.55703 -0.016083957 -0.060106469 -0.0044325501 0.016287148 -408.55703 0 Loop time of 28.7322 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 = -408.556941329 -408.557029348 -408.557029348 Force two-norm initial, final = 0.166761 5.83975e-05 Force max component initial, final = 0.144428 5.11954e-05 Final line search alpha, max atom move = 1 5.11954e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.775 | 26.775 | 26.775 | 0.0 | 93.19 Neigh | 0.34132 | 0.34132 | 0.34132 | 0.0 | 1.19 Comm | 0.49288 | 0.49288 | 0.49288 | 0.0 | 1.72 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.062609 | 0.062609 | 0.062609 | 0.0 | 0.22 Other | | 1.06 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 528327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528327 -408.59934 -408.59934 -82.550719 193.87932 -18.534962 -422.99651 -408.59934 0 528400 -408.5998 -408.5998 -7.1280396 -15.855428 -20.189573 14.660882 -408.5998 0 528500 -408.59982 -408.59982 -2.4140054 -4.9752601 -0.46596385 -1.8007922 -408.59982 0 528600 -408.59982 -408.59982 -0.23983156 1.0028625 -1.9822956 0.25993844 -408.59982 0 528700 -408.59982 -408.59982 -0.28467381 -1.1395183 -0.94441574 1.2299126 -408.59982 0 528800 -408.59982 -408.59982 -0.03385373 -0.10148042 -0.070618388 0.070537616 -408.59982 0 528885 -408.59982 -408.59982 0.00037799669 0.0010292712 0.00051580783 -0.00041108895 -408.59982 0 Loop time of 26.357 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 = -408.599341774 -408.599816254 -408.599816254 Force two-norm initial, final = 0.412651 1.79184e-06 Force max component initial, final = 0.360296 8.76568e-07 Final line search alpha, max atom move = 1 8.76568e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.919 | 23.919 | 23.919 | 0.0 | 90.75 Neigh | 1.1273 | 1.1273 | 1.1273 | 0.0 | 4.28 Comm | 0.41149 | 0.41149 | 0.41149 | 0.0 | 1.56 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.08 Other | | 0.8769 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 528885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528885 -408.66605 -408.66605 -129.81092 299.57581 -28.692485 -660.31609 -408.66605 0 528900 -408.66697 -408.66697 -7.0724217 -51.947536 64.446411 -33.716139 -408.66697 0 529000 -408.66719 -408.66719 11.127305 -6.2574032 -7.1168717 46.756191 -408.66719 0 529100 -408.6672 -408.6672 2.0170681 2.621789 5.2638334 -1.834418 -408.6672 0 529200 -408.66721 -408.66721 1.6458774 4.2640237 1.7989491 -1.1253406 -408.66721 0 529300 -408.66721 -408.66721 0.075832092 0.01771573 0.1428566 0.066923947 -408.66721 0 529400 -408.66721 -408.66721 0.0087064354 0.03203999 -0.031799359 0.025878675 -408.66721 0 529500 -408.66721 -408.66721 -0.0032042793 -0.0033806071 -0.0055076196 -0.00072461117 -408.66721 0 529600 -408.66721 -408.66721 -5.8273009e-06 -0.00025169221 -0.0016860491 0.0019202594 -408.66721 0 529700 -408.66721 -408.66721 2.1873733e-07 -4.0578846e-07 8.1500352e-07 2.4699692e-07 -408.66721 0 529701 -408.66721 -408.66721 -2.6300504e-07 -2.8528093e-07 -2.270981e-07 -2.7663608e-07 -408.66721 0 Loop time of 38.7303 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 = -408.666051061 -408.667205787 -408.667205787 Force two-norm initial, final = 0.642743 5.03026e-10 Force max component initial, final = 0.562391 2.42915e-10 Final line search alpha, max atom move = 1 2.42915e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.916 | 34.916 | 34.916 | 0.0 | 90.15 Neigh | 1.8359 | 1.8359 | 1.8359 | 0.0 | 4.74 Comm | 0.51914 | 0.51914 | 0.51914 | 0.0 | 1.34 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.022266 | 0.022266 | 0.022266 | 0.0 | 0.06 Other | | 1.436 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529701 -408.75541 -408.75541 -175.73811 388.70541 -35.55987 -880.35987 -408.75541 0 529800 -408.75745 -408.75745 15.269591 19.346351 16.564353 9.898071 -408.75745 0 529900 -408.75747 -408.75747 -0.59196557 0.4368295 -1.9862361 -0.22649008 -408.75747 0 530000 -408.75747 -408.75747 -0.8046638 -2.03821 -1.0707475 0.6949661 -408.75747 0 530100 -408.75747 -408.75747 -0.066701886 -0.054986221 -0.081531852 -0.063587585 -408.75747 0 530200 -408.75747 -408.75747 -0.00080794139 -0.001842341 -0.00055449902 -2.6984142e-05 -408.75747 0 530221 -408.75747 -408.75747 0.0016412656 0.00083775495 0.013454472 -0.00936843 -408.75747 0 Loop time of 24.3126 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 = -408.755414994 -408.757474412 -408.757474412 Force two-norm initial, final = 0.852842 1.40602e-05 Force max component initial, final = 0.749707 1.14565e-05 Final line search alpha, max atom move = 1 1.14565e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.141 | 22.141 | 22.141 | 0.0 | 91.07 Neigh | 0.91703 | 0.91703 | 0.91703 | 0.0 | 3.77 Comm | 0.42534 | 0.42534 | 0.42534 | 0.0 | 1.75 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.00 Other | | 0.8274 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530221 -408.86496 -408.86496 -210.32975 469.92963 -39.664898 -1061.254 -408.86496 0 530300 -408.86791 -408.86791 33.794676 48.543102 32.903612 19.937315 -408.86791 0 530400 -408.86802 -408.86802 -7.8034089 -9.1888161 -0.41028783 -13.811123 -408.86802 0 530500 -408.86802 -408.86802 2.1478744 0.85393177 -0.65106123 6.2407526 -408.86802 0 530600 -408.86802 -408.86802 -0.54568427 -1.2939067 -0.6777459 0.33459974 -408.86802 0 530700 -408.86802 -408.86802 -0.018303834 -0.059822127 0.038382628 -0.033472002 -408.86802 0 530800 -408.86802 -408.86802 -7.9364117e-06 -0.00041450649 0.00020746985 0.00018322741 -408.86802 0 530900 -408.86802 -408.86802 7.7793632e-06 -5.6896223e-06 2.8078404e-05 9.4930838e-07 -408.86802 0 531000 -408.86802 -408.86802 5.7430401e-07 7.2862375e-07 3.8593311e-07 6.0835517e-07 -408.86802 0 531100 -408.86802 -408.86802 -4.1555036e-08 -8.9443175e-08 -1.2751736e-08 -2.2470198e-08 -408.86802 0 531148 -408.86802 -408.86802 8.3065656e-09 7.3341438e-09 1.3189006e-08 4.3965475e-09 -408.86802 0 Loop time of 43.7613 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 = -408.864963505 -408.868021405 -408.868021405 Force two-norm initial, final = 1.02875 1.42429e-11 Force max component initial, final = 0.903599 1.12284e-11 Final line search alpha, max atom move = 1 1.12284e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.558 | 39.558 | 39.558 | 0.0 | 90.40 Neigh | 2.0759 | 2.0759 | 2.0759 | 0.0 | 4.74 Comm | 0.60511 | 0.60511 | 0.60511 | 0.0 | 1.38 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.05 Other | | 1.499 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 177 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 : 531148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531148 -408.99103 -408.99103 -241.30978 517.25937 -36.310139 -1204.8786 -408.99103 0 531200 -408.99485 -408.99485 7.4355672 1.9921246 48.008304 -27.693728 -408.99485 0 531300 -408.99505 -408.99505 6.3678154 4.4384599 9.9998316 4.6651547 -408.99505 0 531400 -408.99505 -408.99505 2.0507809 2.1021053 3.8873427 0.16289481 -408.99505 0 531500 -408.99505 -408.99505 3.3370851 2.7585111 8.3498418 -1.0970977 -408.99505 0 531600 -408.99505 -408.99505 -0.29096983 -0.15318024 -0.61601873 -0.10371052 -408.99505 0 531700 -408.99505 -408.99505 -0.0010229874 -0.0013538783 -0.00093580318 -0.00077928081 -408.99505 0 531800 -408.99505 -408.99505 -0.00010250234 -0.00011369759 -0.0001500591 -4.3750336e-05 -408.99505 0 531900 -408.99505 -408.99505 1.0434565e-07 -7.5136524e-07 3.9274872e-07 6.7165346e-07 -408.99505 0 532000 -408.99505 -408.99505 -8.3358839e-09 -1.796146e-08 -7.06183e-09 1.5637829e-11 -408.99505 0 532060 -408.99505 -408.99505 6.3240795e-12 -2.1380915e-09 -1.1500687e-08 1.365775e-08 -408.99505 0 Loop time of 41.9332 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 = -408.991032496 -408.995053656 -408.995053656 Force two-norm initial, final = 1.1626 1.87159e-11 Force max component initial, final = 1.02568 1.16281e-11 Final line search alpha, max atom move = 1 1.16281e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.121 | 39.121 | 39.121 | 0.0 | 93.29 Neigh | 0.88457 | 0.88457 | 0.88457 | 0.0 | 2.11 Comm | 0.61997 | 0.61997 | 0.61997 | 0.0 | 1.48 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.305 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 532060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532060 -409.12866 -409.12866 -258.76384 544.66901 -29.243422 -1291.7171 -409.12866 0 532100 -409.13298 -409.13298 -146.74952 -213.98389 -200.0142 -26.250483 -409.13298 0 532200 -409.13339 -409.13339 -4.1090675 -14.358619 2.0072701 0.024146172 -409.13339 0 532300 -409.1334 -409.1334 -1.3633129 -0.22708568 0.0070126222 -3.8698657 -409.1334 0 532400 -409.13341 -409.13341 -0.055169268 0.53058583 -1.5385957 0.84250209 -409.13341 0 532500 -409.13341 -409.13341 0.3599126 0.16543232 0.52685026 0.38745522 -409.13341 0 532600 -409.13341 -409.13341 -0.11208897 0.042343369 -0.40155476 0.022944483 -409.13341 0 532700 -409.13341 -409.13341 -0.057167529 -0.10670301 0.052102319 -0.1169019 -409.13341 0 532800 -409.13341 -409.13341 -0.0013023979 0.00032897162 -0.0080491813 0.003813016 -409.13341 0 532900 -409.13341 -409.13341 -7.5072943e-07 -5.9860721e-06 -1.8315769e-06 5.5654608e-06 -409.13341 0 533000 -409.13341 -409.13341 3.3954071e-07 5.05248e-07 2.1657834e-07 2.9679578e-07 -409.13341 0 533100 -409.13341 -409.13341 1.0538982e-09 -2.4459932e-09 3.965838e-10 5.2111041e-09 -409.13341 0 533105 -409.13341 -409.13341 1.8158785e-10 9.4272338e-10 5.2603764e-09 -5.6583362e-09 -409.13341 0 Loop time of 48.2328 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.128659252 -409.133406451 -409.133406451 Force two-norm initial, final = 1.24363 8.02657e-12 Force max component initial, final = 1.09935 4.81647e-12 Final line search alpha, max atom move = 1 4.81647e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.458 | 44.458 | 44.458 | 0.0 | 92.17 Neigh | 1.0242 | 1.0242 | 1.0242 | 0.0 | 2.12 Comm | 0.71427 | 0.71427 | 0.71427 | 0.0 | 1.48 Output | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.00 Modify | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.01 Other | | 2.033 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 533105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533105 -409.27127 -409.27127 -264.60335 533.73397 -12.984291 -1314.5597 -409.27127 0 533200 -409.27624 -409.27624 -13.530055 -17.549829 -17.460773 -5.5795648 -409.27624 0 533300 -409.27633 -409.27633 1.5065666 2.2334517 2.7809414 -0.49469325 -409.27633 0 533400 -409.27633 -409.27633 -0.18947563 0.38459701 -0.26414432 -0.68887958 -409.27633 0 533500 -409.27633 -409.27633 -0.080049264 -0.14506946 0.21994317 -0.3150215 -409.27633 0 533600 -409.27633 -409.27633 -0.00021000809 -0.00053971861 0.00034041186 -0.00043071751 -409.27633 0 533700 -409.27633 -409.27633 8.9081801e-06 2.2577787e-05 -8.3193455e-06 1.2466099e-05 -409.27633 0 533800 -409.27633 -409.27633 -2.3347902e-06 -8.2298232e-06 4.1930355e-06 -2.9675827e-06 -409.27633 0 533900 -409.27633 -409.27633 5.651814e-10 5.0780771e-09 -2.4577857e-09 -9.2474714e-10 -409.27633 0 533953 -409.27633 -409.27633 2.5575689e-09 -1.0489299e-08 1.3492392e-08 4.6696129e-09 -409.27633 0 Loop time of 39.1855 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 = -409.27127452 -409.27633045 -409.27633045 Force two-norm initial, final = 1.25969 1.5573e-11 Force max component initial, final = 1.11852 1.14786e-11 Final line search alpha, max atom move = 1 1.14786e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.978 | 35.978 | 35.978 | 0.0 | 91.81 Neigh | 1.1038 | 1.1038 | 1.1038 | 0.0 | 2.82 Comm | 0.54335 | 0.54335 | 0.54335 | 0.0 | 1.39 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.00 Other | | 1.558 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 533953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533953 -409.41074 -409.41074 -255.45944 485.41327 13.24129 -1265.0329 -409.41074 0 534000 -409.41519 -409.41519 -30.573164 23.691238 -113.20119 -2.2095381 -409.41519 0 534100 -409.41554 -409.41554 -19.398822 -69.499005 -24.672924 35.975465 -409.41554 0 534200 -409.41555 -409.41555 -1.8827466 1.9349298 -2.54343 -5.0397396 -409.41555 0 534300 -409.41555 -409.41555 -0.34327551 0.41042882 -0.095856444 -1.3443989 -409.41555 0 534400 -409.41555 -409.41555 0.1240471 0.095568537 0.25690691 0.019665864 -409.41555 0 534500 -409.41555 -409.41555 0.0013803056 0.0017985928 0.00072431374 0.0016180104 -409.41555 0 534600 -409.41555 -409.41555 -5.9633309e-05 7.1134595e-05 -0.00021929518 -3.0739339e-05 -409.41555 0 534700 -409.41555 -409.41555 9.7608727e-07 3.1203832e-07 1.3349998e-07 2.4827235e-06 -409.41555 0 534743 -409.41555 -409.41555 -4.6853604e-09 -1.764682e-09 -1.1675768e-08 -6.156316e-10 -409.41555 0 Loop time of 36.9629 on 1 procs for 790 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 = -409.410739525 -409.415546668 -409.415546668 Force two-norm initial, final = 1.2044 1.22313e-11 Force max component initial, final = 1.07612 9.93068e-12 Final line search alpha, max atom move = 1 9.93068e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.087 | 34.087 | 34.087 | 0.0 | 92.22 Neigh | 1.206 | 1.206 | 1.206 | 0.0 | 3.26 Comm | 0.4396 | 0.4396 | 0.4396 | 0.0 | 1.19 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.018093 | 0.018093 | 0.018093 | 0.0 | 0.05 Other | | 1.211 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 534743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534743 -409.53768 -409.53768 -229.87152 397.38245 49.788876 -1136.7859 -409.53768 0 534800 -409.54142 -409.54142 -167.16072 -185.85678 -103.96518 -211.6602 -409.54142 0 534900 -409.54163 -409.54163 -7.2530074 -2.3052304 -20.337634 0.88384257 -409.54163 0 535000 -409.54164 -409.54164 -2.1315194 -6.3688284 -2.3474104 2.3216805 -409.54164 0 535100 -409.54164 -409.54164 0.042217142 -0.036039541 0.2335909 -0.07089993 -409.54164 0 535189 -409.54164 -409.54164 -0.001515948 -0.12224982 -0.029131735 0.14683371 -409.54164 0 Loop time of 21.0209 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 = -409.537677777 -409.541635497 -409.541635497 Force two-norm initial, final = 1.07267 0.000172724 Force max component initial, final = 0.966804 0.000124902 Final line search alpha, max atom move = 1 0.000124902 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 90.22 Neigh | 0.89729 | 0.89729 | 0.89729 | 0.0 | 4.27 Comm | 0.40617 | 0.40617 | 0.40617 | 0.0 | 1.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.00 Other | | 0.7504 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 535189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535189 -409.64224 -409.64224 -188.72274 265.68737 92.555242 -924.41082 -409.64224 0 535200 -409.64423 -409.64423 57.502739 7.96488 74.164458 90.378878 -409.64423 0 535300 -409.6449 -409.6449 -12.381 -18.739731 6.4976873 -24.900957 -409.6449 0 535400 -409.64491 -409.64491 0.88393372 1.2799211 1.083398 0.28848209 -409.64491 0 535500 -409.64491 -409.64491 0.0066819259 -0.023258386 0.072596512 -0.029292349 -409.64491 0 535600 -409.64491 -409.64491 0.0042782741 0.0043462638 0.0030853562 0.0054032023 -409.64491 0 535615 -409.64491 -409.64491 -0.0032458536 -0.0021876415 -0.00052929024 -0.007020629 -409.64491 0 Loop time of 20.221 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 = -409.642241061 -409.644909128 -409.644909128 Force two-norm initial, final = 0.861676 8.85227e-06 Force max component initial, final = 0.786029 5.97065e-06 Final line search alpha, max atom move = 1 5.97065e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.217 | 18.217 | 18.217 | 0.0 | 90.09 Neigh | 1.0666 | 1.0666 | 1.0666 | 0.0 | 5.27 Comm | 0.29086 | 0.29086 | 0.29086 | 0.0 | 1.44 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.00 Other | | 0.6456 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 535615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535615 -409.71552 -409.71552 -134.41511 102.40942 140.79906 -646.45382 -409.71552 0 535700 -409.7168 -409.7168 -15.164959 -10.913308 -7.5791044 -27.002465 -409.7168 0 535800 -409.71683 -409.71683 -0.32055877 1.2899986 -0.16616884 -2.0855061 -409.71683 0 535900 -409.71683 -409.71683 0.15499827 0.60193 0.20461636 -0.34155155 -409.71683 0 536000 -409.71683 -409.71683 0.19776118 0.13271485 0.36491253 0.095656173 -409.71683 0 536100 -409.71683 -409.71683 -0.009804069 0.024654703 0.00025467047 -0.054321581 -409.71683 0 536200 -409.71683 -409.71683 -0.014569762 0.033410762 0.01246691 -0.089586958 -409.71683 0 536300 -409.71683 -409.71683 -0.0034526808 -0.0059905154 0.0038836918 -0.0082512188 -409.71683 0 536307 -409.71683 -409.71683 -0.0017769186 -0.022497001 0.0050568844 0.01210936 -409.71683 0 Loop time of 31.8813 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 = -409.715515105 -409.716828433 -409.716828433 Force two-norm initial, final = 0.597694 2.71442e-05 Force max component initial, final = 0.549595 1.91226e-05 Final line search alpha, max atom move = 1 1.91226e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 92.94 Neigh | 0.75585 | 0.75585 | 0.75585 | 0.0 | 2.37 Comm | 0.29885 | 0.29885 | 0.29885 | 0.0 | 0.94 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.06 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.00 Other | | 1.175 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536307 -409.75138 -409.75138 -66.635533 -79.003844 192.16863 -313.07139 -409.75138 0 536400 -409.75171 -409.75171 -5.9420095 -13.272188 -9.3447676 4.7909266 -409.75171 0 536500 -409.75171 -409.75171 0.79903641 2.7544182 -1.0759426 0.71863358 -409.75171 0 536600 -409.75171 -409.75171 0.0064378668 -0.034924061 -0.57285448 0.62709214 -409.75171 0 536700 -409.75171 -409.75171 -0.25173936 0.72665866 -0.35075638 -1.1311204 -409.75171 0 536800 -409.75171 -409.75171 0.06366697 0.03709352 0.12955703 0.024350357 -409.75171 0 536900 -409.75171 -409.75171 0.00039784093 -0.00061249542 -0.00068178134 0.0024877996 -409.75171 0 537000 -409.75171 -409.75171 -0.0021586828 -0.0012452996 -0.0034200338 -0.0018107151 -409.75171 0 537100 -409.75171 -409.75171 2.7748515e-08 6.1780868e-08 -1.2418403e-08 3.388308e-08 -409.75171 0 537175 -409.75171 -409.75171 -3.4834801e-09 -1.9055689e-08 1.2902602e-08 -4.2973539e-09 -409.75171 0 Loop time of 39.6096 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 = -409.751377709 -409.751714828 -409.751714828 Force two-norm initial, final = 0.332367 2.16963e-11 Force max component initial, final = 0.266135 1.61985e-11 Final line search alpha, max atom move = 1 1.61985e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.059 | 37.059 | 37.059 | 0.0 | 93.56 Neigh | 0.5035 | 0.5035 | 0.5035 | 0.0 | 1.27 Comm | 0.51279 | 0.51279 | 0.51279 | 0.0 | 1.29 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0020165 | 0.0020165 | 0.0020165 | 0.0 | 0.01 Other | | 1.532 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 537175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537175 -409.74803 -409.74803 7.0459101 -260.98127 242.85162 39.267376 -409.74803 0 537200 -409.74809 -409.74809 -2.1554827 -12.615721 -7.0230283 13.172301 -409.74809 0 537300 -409.74809 -409.74809 -4.2545968 -4.9156596 -2.3622046 -5.485926 -409.74809 0 537400 -409.74809 -409.74809 -1.6639252 -2.8318318 -1.6558624 -0.50408152 -409.74809 0 537500 -409.74809 -409.74809 1.1592531 2.1008835 1.0747102 0.30216554 -409.74809 0 537600 -409.74809 -409.74809 -0.086412033 -0.075250247 -0.11484847 -0.069137382 -409.74809 0 537684 -409.74809 -409.74809 0.0043287182 3.2137347e-05 0.0099493907 0.0030046265 -409.74809 0 Loop time of 23.2241 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 = -409.748027409 -409.748092329 -409.748092329 Force two-norm initial, final = 0.306293 9.24774e-06 Force max component initial, final = 0.221843 8.45622e-06 Final line search alpha, max atom move = 1 8.45622e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.758 | 21.758 | 21.758 | 0.0 | 93.69 Neigh | 0.29681 | 0.29681 | 0.29681 | 0.0 | 1.28 Comm | 0.34881 | 0.34881 | 0.34881 | 0.0 | 1.50 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.00 Other | | 0.8193 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537684 -409.70862 -409.70862 69.503698 -425.18407 276.20005 357.49512 -409.70862 0 537700 -409.70903 -409.70903 13.001959 -52.970594 94.428719 -2.4522486 -409.70903 0 537800 -409.70909 -409.70909 -5.0167186 0.10926466 -1.2586426 -13.900778 -409.70909 0 537900 -409.7091 -409.7091 1.0551061 1.4376787 2.427272 -0.6996325 -409.7091 0 538000 -409.7091 -409.7091 0.050970354 -0.067009138 0.2331404 -0.013220203 -409.7091 0 538100 -409.7091 -409.7091 -0.0004195885 0.0067686969 -0.0013715398 -0.0066559226 -409.7091 0 538166 -409.7091 -409.7091 -0.0020896257 -0.00063438418 0.0017352381 -0.0073697311 -409.7091 0 Loop time of 22.0881 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 = -409.708615856 -409.70909576 -409.70909576 Force two-norm initial, final = 0.537674 6.49746e-06 Force max component initial, final = 0.361423 6.2641e-06 Final line search alpha, max atom move = 1 6.2641e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.686 | 20.686 | 20.686 | 0.0 | 93.65 Neigh | 0.32824 | 0.32824 | 0.32824 | 0.0 | 1.49 Comm | 0.32958 | 0.32958 | 0.32958 | 0.0 | 1.49 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.09 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.10 Other | | 0.7021 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 538166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538166 -409.64034 -409.64034 130.27631 -544.19499 301.43362 633.5903 -409.64034 0 538200 -409.64154 -409.64154 1.1216593 47.158311 4.9158478 -48.709181 -409.64154 0 538300 -409.64163 -409.64163 -5.783077 -10.67141 -4.6366303 -2.0411909 -409.64163 0 538400 -409.64163 -409.64163 -0.016053966 0.24258575 -0.071007045 -0.2197406 -409.64163 0 538500 -409.64163 -409.64163 0.032747949 0.11581722 0.11063101 -0.12820438 -409.64163 0 538558 -409.64163 -409.64163 0.00041222995 -0.004340454 0.0010928943 0.0044842495 -409.64163 0 Loop time of 18.1257 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 = -409.64034109 -409.641633905 -409.641633905 Force two-norm initial, final = 0.775602 3.20047e-05 Force max component initial, final = 0.538605 6.01847e-06 Final line search alpha, max atom move = 1 6.01847e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.604 | 16.604 | 16.604 | 0.0 | 91.60 Neigh | 0.53814 | 0.53814 | 0.53814 | 0.0 | 2.97 Comm | 0.27382 | 0.27382 | 0.27382 | 0.0 | 1.51 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.00 Other | | 0.7089 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 538558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538558 -409.55273 -409.55273 163.4894 -626.4721 305.57155 811.36874 -409.55273 0 538600 -409.5547 -409.5547 -46.102051 -48.056311 -72.86445 -17.385392 -409.5547 0 538700 -409.55478 -409.55478 1.8023142 3.5914193 -0.24681285 2.0623361 -409.55478 0 538800 -409.55478 -409.55478 -0.0085622907 2.1794471 -0.21713305 -1.9880009 -409.55478 0 538900 -409.55478 -409.55478 2.0166255 2.7812367 2.778269 0.4903708 -409.55478 0 539000 -409.55478 -409.55478 0.0078458155 0.0043063161 0.012935438 0.0062956924 -409.55478 0 539100 -409.55478 -409.55478 1.3053067e-05 0.00012469811 -1.1412288e-05 -7.412662e-05 -409.55478 0 539200 -409.55478 -409.55478 4.2874232e-06 2.701311e-05 -2.3532969e-05 9.3821289e-06 -409.55478 0 539300 -409.55478 -409.55478 -2.0544763e-08 -1.1870854e-06 9.9602132e-07 1.2942978e-07 -409.55478 0 539400 -409.55478 -409.55478 -2.3754604e-08 -9.4855452e-09 -3.1379109e-08 -3.0399158e-08 -409.55478 0 539456 -409.55478 -409.55478 -1.6130206e-09 -2.6422614e-09 -4.4858716e-10 -1.7482132e-09 -409.55478 0 Loop time of 41.0104 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 = -409.552734019 -409.554784638 -409.554784638 Force two-norm initial, final = 0.937884 3.54076e-12 Force max component initial, final = 0.689802 2.24741e-12 Final line search alpha, max atom move = 1 2.24741e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.243 | 38.243 | 38.243 | 0.0 | 93.25 Neigh | 0.63703 | 0.63703 | 0.63703 | 0.0 | 1.55 Comm | 0.69793 | 0.69793 | 0.69793 | 0.0 | 1.70 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.00 Other | | 1.43 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 539456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539456 -409.45561 -409.45561 187.79666 -650.88876 297.30721 916.97153 -409.45561 0 539500 -409.45803 -409.45803 -24.718825 -8.7907093 -67.128133 1.7623678 -409.45803 0 539600 -409.45812 -409.45812 -9.9802848 -18.166495 -6.4121055 -5.3622536 -409.45812 0 539700 -409.45812 -409.45812 -0.33643073 -0.25202325 -0.99256714 0.23529819 -409.45812 0 539800 -409.45812 -409.45812 -0.41075837 -0.99897233 -0.80560157 0.5722988 -409.45812 0 539900 -409.45812 -409.45812 -0.03678048 -0.082017102 0.11880562 -0.14712996 -409.45812 0 540000 -409.45812 -409.45812 4.6680404e-05 0.00012658874 0.00014988106 -0.00013642859 -409.45812 0 540100 -409.45812 -409.45812 1.0870475e-06 1.3045323e-06 6.4195498e-06 -4.4629396e-06 -409.45812 0 540200 -409.45812 -409.45812 -3.9403701e-07 -3.9234169e-07 -2.974919e-07 -4.9227743e-07 -409.45812 0 540285 -409.45812 -409.45812 2.6085813e-09 -9.4182968e-09 3.0083548e-09 1.4235686e-08 -409.45812 0 Loop time of 37.9922 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 = -409.455614848 -409.458119495 -409.458119495 Force two-norm initial, final = 1.02159 1.53753e-11 Force max component initial, final = 0.779684 1.21026e-11 Final line search alpha, max atom move = 1 1.21026e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.198 | 35.198 | 35.198 | 0.0 | 92.65 Neigh | 0.79136 | 0.79136 | 0.79136 | 0.0 | 2.08 Comm | 0.44282 | 0.44282 | 0.44282 | 0.0 | 1.17 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.00 Other | | 1.557 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 540285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540285 -409.35805 -409.35805 188.40791 -636.03884 272.89458 928.36799 -409.35805 0 540300 -409.36013 -409.36013 -58.129762 -23.565354 -240.50698 89.683042 -409.36013 0 540400 -409.36056 -409.36056 -6.9454425 -5.4866134 -12.746128 -2.6035863 -409.36056 0 540500 -409.36056 -409.36056 2.347435 3.0103298 2.8501095 1.1818658 -409.36056 0 540600 -409.36056 -409.36056 0.42834321 0.36032384 0.78731774 0.13738804 -409.36056 0 540700 -409.36056 -409.36056 0.042268511 0.031537813 0.042198262 0.053069458 -409.36056 0 540800 -409.36056 -409.36056 4.4205838e-05 5.8427405e-05 -5.4436111e-05 0.00012862622 -409.36056 0 540900 -409.36056 -409.36056 5.6648317e-06 -6.3735289e-07 1.150483e-05 6.1270186e-06 -409.36056 0 541000 -409.36056 -409.36056 8.0783585e-07 1.0347098e-06 8.2892125e-07 5.5987649e-07 -409.36056 0 541100 -409.36056 -409.36056 1.1769967e-08 4.1512331e-09 1.3954982e-08 1.7203686e-08 -409.36056 0 541108 -409.36056 -409.36056 2.2520814e-09 4.3188343e-09 5.7344562e-09 -3.2970463e-09 -409.36056 0 Loop time of 37.726 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 = -409.358046146 -409.360560622 -409.360560622 Force two-norm initial, final = 1.01814 8.41145e-12 Force max component initial, final = 0.789494 4.87661e-12 Final line search alpha, max atom move = 1 4.87661e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.33 | 35.33 | 35.33 | 0.0 | 93.65 Neigh | 0.62073 | 0.62073 | 0.62073 | 0.0 | 1.65 Comm | 0.38367 | 0.38367 | 0.38367 | 0.0 | 1.02 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.00 Other | | 1.389 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 541108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541108 -409.2675 -409.2675 177.32225 -576.79525 238.46775 870.29425 -409.2675 0 541200 -409.26963 -409.26963 -5.2153296 -2.1699859 -19.664107 6.1881042 -409.26963 0 541300 -409.26966 -409.26966 0.066470857 0.1205108 -0.23845263 0.3173544 -409.26966 0 541400 -409.26966 -409.26966 -0.30738152 0.055434321 -0.98936839 0.011789511 -409.26966 0 541500 -409.26966 -409.26966 -0.31699768 -0.3969818 0.041014 -0.59502523 -409.26966 0 541600 -409.26966 -409.26966 -0.0036323838 -0.017046671 -0.0063562912 0.012505811 -409.26966 0 541700 -409.26966 -409.26966 -0.0004495588 0.0006905624 -0.0022240929 0.00018485407 -409.26966 0 541800 -409.26966 -409.26966 -8.2795984e-06 2.5174117e-05 5.0441677e-07 -5.0517329e-05 -409.26966 0 541900 -409.26966 -409.26966 -3.7683064e-08 -2.2616001e-08 -2.9895056e-08 -6.0538135e-08 -409.26966 0 542000 -409.26966 -409.26966 2.9694204e-09 -3.3088814e-09 4.6070873e-09 7.6100553e-09 -409.26966 0 542022 -409.26966 -409.26966 1.0943458e-08 5.0985418e-09 9.9775852e-09 1.7754246e-08 -409.26966 0 Loop time of 41.8969 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 = -409.26749505 -409.269658674 -409.269658674 Force two-norm initial, final = 0.942246 1.96946e-11 Force max component initial, final = 0.740222 1.50989e-11 Final line search alpha, max atom move = 1 1.50989e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.148 | 39.148 | 39.148 | 0.0 | 93.44 Neigh | 0.73729 | 0.73729 | 0.73729 | 0.0 | 1.76 Comm | 0.62336 | 0.62336 | 0.62336 | 0.0 | 1.49 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0020905 | 0.0020905 | 0.0020905 | 0.0 | 0.00 Other | | 1.386 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 542022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542022 -409.18979 -409.18979 153.36906 -488.16375 195.92807 752.34284 -409.18979 0 542100 -409.19135 -409.19135 21.680507 4.6547208 30.094169 30.292632 -409.19135 0 542200 -409.19138 -409.19138 2.3839107 3.6617379 -3.3702439 6.8602381 -409.19138 0 542300 -409.19138 -409.19138 2.6601373 4.5274202 3.2994995 0.15349239 -409.19138 0 542400 -409.19138 -409.19138 0.58797213 1.8188046 0.12790255 -0.18279081 -409.19138 0 542500 -409.19138 -409.19138 -0.038282379 -0.087920977 -0.050617406 0.023691246 -409.19138 0 542592 -409.19138 -409.19138 -0.038494724 -0.038078404 -0.040235468 -0.0371703 -409.19138 0 Loop time of 27.0182 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 = -409.189789061 -409.191382833 -409.191382833 Force two-norm initial, final = 0.80796 5.79368e-05 Force max component initial, final = 0.639995 3.42278e-05 Final line search alpha, max atom move = 1 3.42278e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.347 | 24.347 | 24.347 | 0.0 | 90.11 Neigh | 1.0876 | 1.0876 | 1.0876 | 0.0 | 4.03 Comm | 0.51534 | 0.51534 | 0.51534 | 0.0 | 1.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.02166 | 0.02166 | 0.02166 | 0.0 | 0.08 Other | | 1.046 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 542592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542592 -409.12921 -409.12921 120.9357 -376.02061 148.28168 590.54604 -409.12921 0 542600 -409.12996 -409.12996 -184.01217 -239.43291 -219.32524 -93.278366 -409.12996 0 542700 -409.13019 -409.13019 -1.143161 -0.94334429 -0.71035162 -1.7757872 -409.13019 0 542800 -409.13019 -409.13019 0.0042532762 0.22559052 0.089587467 -0.30241816 -409.13019 0 542900 -409.13019 -409.13019 0.018327092 0.01772433 0.12187186 -0.084614912 -409.13019 0 543000 -409.13019 -409.13019 -0.0072878136 -0.0069119154 -0.0083683974 -0.0065831281 -409.13019 0 543100 -409.13019 -409.13019 -8.5452985e-07 -0.00021726904 0.00016995937 4.474608e-05 -409.13019 0 543200 -409.13019 -409.13019 4.5425774e-06 4.739792e-06 3.936217e-06 4.9517231e-06 -409.13019 0 543239 -409.13019 -409.13019 2.1628498e-08 2.3967035e-08 -1.2548174e-08 5.3466632e-08 -409.13019 0 Loop time of 29.7656 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 = -409.129214651 -409.130187269 -409.130187269 Force two-norm initial, final = 0.630012 1.4432e-10 Force max component initial, final = 0.502426 4.5485e-11 Final line search alpha, max atom move = 1 4.5485e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.672 | 27.672 | 27.672 | 0.0 | 92.97 Neigh | 0.60046 | 0.60046 | 0.60046 | 0.0 | 2.02 Comm | 0.25612 | 0.25612 | 0.25612 | 0.0 | 0.86 Output | 0.016636 | 0.016636 | 0.016636 | 0.0 | 0.06 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 1.219 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 543239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543239 -409.08871 -409.08871 80.39556 -249.54522 97.797601 392.9343 -409.08871 0 543300 -409.08914 -409.08914 3.1991462 4.4220691 -5.1573001 10.33267 -409.08914 0 543400 -409.08915 -409.08915 1.1130543 0.33505356 1.9875088 1.0166006 -409.08915 0 543500 -409.08915 -409.08915 -0.18596262 -0.45132036 -0.048402683 -0.058164829 -409.08915 0 543600 -409.08915 -409.08915 0.27768961 0.66649634 0.049305609 0.11726688 -409.08915 0 543700 -409.08915 -409.08915 0.0021451102 0.0015939389 0.017805757 -0.012964366 -409.08915 0 543800 -409.08915 -409.08915 2.3746014e-06 4.0129226e-06 3.1363503e-06 -2.5468779e-08 -409.08915 0 543900 -409.08915 -409.08915 3.7576137e-07 1.0504472e-07 2.1104738e-07 8.1119199e-07 -409.08915 0 543972 -409.08915 -409.08915 -4.780766e-08 -9.1883271e-09 -6.4546632e-08 -6.9688021e-08 -409.08915 0 Loop time of 33.5184 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.088712329 -409.089151788 -409.089151788 Force two-norm initial, final = 0.419087 8.18322e-11 Force max component initial, final = 0.334337 5.92927e-11 Final line search alpha, max atom move = 1 5.92927e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.297 | 31.297 | 31.297 | 0.0 | 93.37 Neigh | 0.47466 | 0.47466 | 0.47466 | 0.0 | 1.42 Comm | 0.52465 | 0.52465 | 0.52465 | 0.0 | 1.57 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.00 Other | | 1.22 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543972 -409.07006 -409.07006 38.701093 -113.27346 44.69428 184.68246 -409.07006 0 544000 -409.07015 -409.07015 -55.690215 -64.991273 -43.62746 -58.451911 -409.07015 0 544100 -409.07016 -409.07016 0.72156828 0.053335306 0.99742701 1.1139425 -409.07016 0 544200 -409.07016 -409.07016 0.50094541 -0.54206576 1.1408007 0.90410124 -409.07016 0 544300 -409.07016 -409.07016 0.11299164 0.20079531 0.064155722 0.074023884 -409.07016 0 544400 -409.07016 -409.07016 0.019553642 -0.087783036 0.11463297 0.031810992 -409.07016 0 544500 -409.07016 -409.07016 0.00017212044 -0.0023235707 0.00061314272 0.0022267893 -409.07016 0 544600 -409.07016 -409.07016 4.8347431e-05 -6.3018119e-05 -0.00095456249 0.0011626229 -409.07016 0 544700 -409.07016 -409.07016 -4.2900204e-06 9.1135802e-05 -0.00010087076 -3.1350993e-06 -409.07016 0 544800 -409.07016 -409.07016 -3.669383e-08 -3.179579e-08 -2.0915329e-08 -5.7370372e-08 -409.07016 0 544879 -409.07016 -409.07016 1.1701042e-08 4.280394e-08 -3.4123547e-08 2.6422731e-08 -409.07016 0 Loop time of 41.0432 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 = -409.070057257 -409.070159661 -409.070159661 Force two-norm initial, final = 0.195373 5.25582e-11 Force max component initial, final = 0.157152 3.64262e-11 Final line search alpha, max atom move = 1 3.64262e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.898 | 38.898 | 38.898 | 0.0 | 94.77 Neigh | 0.2148 | 0.2148 | 0.2148 | 0.0 | 0.52 Comm | 0.38454 | 0.38454 | 0.38454 | 0.0 | 0.94 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.0020487 | 0.0020487 | 0.0020487 | 0.0 | 0.00 Other | | 1.543 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544879 -409.07399 -409.07399 -7.5841308 24.141184 -8.9586226 -37.934953 -409.07399 0 544900 -409.07401 -409.07401 5.2003011 3.5075843 12.147887 -0.05456746 -409.07401 0 545000 -409.07401 -409.07401 0.3519576 -0.92900253 3.3429896 -1.3581143 -409.07401 0 545100 -409.07401 -409.07401 0.4430187 0.43072555 -1.8126498 2.7109804 -409.07401 0 545200 -409.07401 -409.07401 0.014116099 -0.014793788 0.089574276 -0.032432192 -409.07401 0 545300 -409.07401 -409.07401 0.0019935267 0.0020262834 0.0017080428 0.0022462539 -409.07401 0 545400 -409.07401 -409.07401 3.9112383e-07 3.6393049e-06 -3.0124473e-06 5.4651394e-07 -409.07401 0 545500 -409.07401 -409.07401 1.7113478e-07 1.6146283e-07 1.0830324e-07 2.4363826e-07 -409.07401 0 545515 -409.07401 -409.07401 -5.0920607e-08 -3.516967e-07 3.0015559e-07 -1.0122072e-07 -409.07401 0 Loop time of 28.7857 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 = -409.073993813 -409.074007596 -409.074007596 Force two-norm initial, final = 0.0436249 4.13558e-10 Force max component initial, final = 0.0322812 2.99275e-10 Final line search alpha, max atom move = 1 2.99275e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.235 | 27.235 | 27.235 | 0.0 | 94.61 Neigh | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.41 Comm | 0.33909 | 0.33909 | 0.33909 | 0.0 | 1.18 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022821 | 0.022821 | 0.022821 | 0.0 | 0.08 Other | | 1.07 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545515 -409.10033 -409.10033 -50.833352 160.71612 -60.451868 -252.7643 -409.10033 0 545600 -409.10052 -409.10052 -3.0487198 -0.086577886 -5.2942809 -3.7653006 -409.10052 0 545700 -409.10052 -409.10052 0.46921051 0.7955716 0.51922475 0.092835173 -409.10052 0 545800 -409.10052 -409.10052 0.10042509 0.24494205 -0.048646049 0.10497927 -409.10052 0 545900 -409.10052 -409.10052 -0.47766549 0.12141864 -1.018585 -0.53583007 -409.10052 0 546000 -409.10052 -409.10052 0.00040522528 -0.0029896562 0.0050706541 -0.00086532205 -409.10052 0 546100 -409.10052 -409.10052 9.6455128e-05 0.00039445098 0.00017830589 -0.00028339149 -409.10052 0 546113 -409.10052 -409.10052 -2.0588302e-05 -4.7240852e-05 -9.5562258e-05 8.1038205e-05 -409.10052 0 Loop time of 27.3439 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.100334736 -409.100523503 -409.100523503 Force two-norm initial, final = 0.269445 1.59378e-07 Force max component initial, final = 0.215091 8.13183e-08 Final line search alpha, max atom move = 1 8.13183e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.546 | 25.546 | 25.546 | 0.0 | 93.43 Neigh | 0.35807 | 0.35807 | 0.35807 | 0.0 | 1.31 Comm | 0.3583 | 0.3583 | 0.3583 | 0.0 | 1.31 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 1.08 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 546113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546113 -409.14797 -409.14797 -89.851523 290.88314 -110.98729 -449.45041 -409.14797 0 546200 -409.14855 -409.14855 2.219189 11.454724 6.8609617 -11.658119 -409.14855 0 546300 -409.14856 -409.14856 -1.5673181 -1.4743581 -1.2790009 -1.9485953 -409.14856 0 546400 -409.14856 -409.14856 0.17132878 -1.0948273 0.38792807 1.2208856 -409.14856 0 546500 -409.14856 -409.14856 0.28996513 0.047006186 -0.48490866 1.3077979 -409.14856 0 546600 -409.14856 -409.14856 -0.13660184 -0.022759303 0.057638502 -0.44468471 -409.14856 0 546700 -409.14856 -409.14856 -0.0072219569 0.012243036 0.00015225693 -0.034061164 -409.14856 0 546800 -409.14856 -409.14856 -0.021398495 -0.02485759 -0.0067036124 -0.032634284 -409.14856 0 546900 -409.14856 -409.14856 -0.00035742341 -0.00061475593 -0.00063727305 0.00017975875 -409.14856 0 547000 -409.14856 -409.14856 4.1051775e-06 4.6004183e-06 4.5340651e-06 3.1810492e-06 -409.14856 0 Loop time of 40.7453 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 = -409.147969518 -409.148559255 -409.148559255 Force two-norm initial, final = 0.481594 6.29183e-09 Force max component initial, final = 0.382445 3.91378e-09 Final line search alpha, max atom move = 1 3.91378e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.152 | 38.152 | 38.152 | 0.0 | 93.64 Neigh | 0.59949 | 0.59949 | 0.59949 | 0.0 | 1.47 Comm | 0.48901 | 0.48901 | 0.48901 | 0.0 | 1.20 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.05 Other | | 1.486 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 547000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547000 -409.21472 -409.21472 -128.77705 403.69279 -159.71257 -630.31138 -409.21472 0 547100 -409.21587 -409.21587 -1.6943142 -3.6982358 -0.5347237 -0.84998317 -409.21587 0 547200 -409.21587 -409.21587 -0.92421485 -0.91522398 -1.9590973 0.10167671 -409.21587 0 547300 -409.21587 -409.21587 -0.21371409 -0.26466855 0.20898351 -0.58545724 -409.21587 0 547400 -409.21587 -409.21587 -0.091950013 -0.1443411 -0.17411048 0.042601544 -409.21587 0 547500 -409.21587 -409.21587 0.00012761198 0.00042170341 0.00047868776 -0.00051755522 -409.21587 0 547600 -409.21587 -409.21587 1.7770784e-06 3.5337536e-05 -9.9166214e-06 -2.0089679e-05 -409.21587 0 547700 -409.21587 -409.21587 1.837925e-08 2.0125727e-07 -2.1202876e-07 6.590924e-08 -409.21587 0 547800 -409.21587 -409.21587 -2.2792215e-09 1.904941e-08 -9.5184328e-09 -1.6368641e-08 -409.21587 0 547874 -409.21587 -409.21587 -2.79616e-09 -1.311192e-09 -2.2364304e-09 -4.8408576e-09 -409.21587 0 Loop time of 40.1027 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 = -409.214722643 -409.215874393 -409.215874393 Force two-norm initial, final = 0.673683 5.23943e-12 Force max component initial, final = 0.536299 4.11917e-12 Final line search alpha, max atom move = 1 4.11917e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.62 | 37.62 | 37.62 | 0.0 | 93.81 Neigh | 0.47009 | 0.47009 | 0.47009 | 0.0 | 1.17 Comm | 0.51446 | 0.51446 | 0.51446 | 0.0 | 1.28 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.06 Other | | 1.476 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 547874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547874 -409.29721 -409.29721 -157.48852 500.58539 -203.09282 -769.95814 -409.29721 0 547900 -409.29871 -409.29871 -86.530049 -79.207176 -105.14341 -75.239557 -409.29871 0 548000 -409.29895 -409.29895 -4.233433 2.5472734 6.4100715 -21.657644 -409.29895 0 548100 -409.29896 -409.29896 -0.20947482 0.75915818 -2.8391276 1.4515449 -409.29896 0 548200 -409.29896 -409.29896 -0.23559037 0.3536148 -0.66847439 -0.39191153 -409.29896 0 548300 -409.29896 -409.29896 -0.056078309 -0.0095161058 -0.19641558 0.037696761 -409.29896 0 548400 -409.29896 -409.29896 -0.0016450632 -0.0097805849 -0.0041034935 0.0089488888 -409.29896 0 548500 -409.29896 -409.29896 -0.0015211311 -0.00081954264 -0.00090614141 -0.0028377092 -409.29896 0 548600 -409.29896 -409.29896 -6.2349953e-06 -2.7157482e-06 -5.9796386e-07 -1.5391274e-05 -409.29896 0 548700 -409.29896 -409.29896 -3.8833489e-08 -7.2258707e-08 2.4806396e-08 -6.9048156e-08 -409.29896 0 548786 -409.29896 -409.29896 -9.2332612e-10 -1.4565244e-09 -1.5846284e-09 2.7117441e-10 -409.29896 0 Loop time of 42.1127 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 = -409.297211801 -409.298961152 -409.298961152 Force two-norm initial, final = 0.827653 2.39873e-12 Force max component initial, final = 0.655042 1.3481e-12 Final line search alpha, max atom move = 1 1.3481e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.236 | 39.236 | 39.236 | 0.0 | 93.17 Neigh | 0.79429 | 0.79429 | 0.79429 | 0.0 | 1.89 Comm | 0.49683 | 0.49683 | 0.49683 | 0.0 | 1.18 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.05 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.05 Other | | 1.543 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 548786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548786 -409.39063 -409.39063 -173.13952 579.72577 -240.21251 -858.93183 -409.39063 0 548800 -409.39244 -409.39244 -7.935765 -35.765271 81.823515 -69.865539 -409.39244 0 548900 -409.39286 -409.39286 5.5375655 10.604308 3.4209871 2.5874015 -409.39286 0 549000 -409.39287 -409.39287 -0.27872365 -0.70011368 -0.91950325 0.78344599 -409.39287 0 549100 -409.39287 -409.39287 0.16911536 0.094982808 1.097401 -0.68503774 -409.39287 0 549200 -409.39287 -409.39287 0.21494886 -0.35793796 0.80006968 0.20271485 -409.39287 0 549300 -409.39287 -409.39287 -0.011057722 0.0069257295 -0.025921901 -0.014176995 -409.39287 0 549400 -409.39287 -409.39287 0.0016995857 0.0088429284 0.00012537589 -0.0038695471 -409.39287 0 549500 -409.39287 -409.39287 1.4452792e-06 -8.6396702e-05 -8.9636781e-05 0.00018036932 -409.39287 0 549600 -409.39287 -409.39287 -8.7337891e-09 3.0944945e-09 4.4958969e-09 -3.3791759e-08 -409.39287 0 549642 -409.39287 -409.39287 -6.1276171e-09 -1.5311276e-08 6.3053789e-08 -6.6125364e-08 -409.39287 0 Loop time of 39.3582 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 = -409.390633132 -409.392868325 -409.392868325 Force two-norm initial, final = 0.935516 8.04888e-11 Force max component initial, final = 0.730634 5.62556e-11 Final line search alpha, max atom move = 1 5.62556e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.726 | 36.726 | 36.726 | 0.0 | 93.31 Neigh | 0.65036 | 0.65036 | 0.65036 | 0.0 | 1.65 Comm | 0.54349 | 0.54349 | 0.54349 | 0.0 | 1.38 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.042662 | 0.042662 | 0.042662 | 0.0 | 0.11 Other | | 1.395 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 549642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549642 -409.48861 -409.48861 -180.22779 617.41685 -266.62472 -891.47548 -409.48861 0 549700 -409.491 -409.491 -35.083831 -62.296601 30.688408 -73.643298 -409.491 0 549800 -409.49107 -409.49107 3.9028434 6.7211839 -0.38332061 5.3706668 -409.49107 0 549900 -409.49107 -409.49107 0.10049314 -0.36011062 -0.36866321 1.0302533 -409.49107 0 550000 -409.49107 -409.49107 0.044480523 0.10260879 0.12698222 -0.096149443 -409.49107 0 550100 -409.49107 -409.49107 0.00041378639 0.0053255658 -0.0028964916 -0.0011877151 -409.49107 0 550155 -409.49107 -409.49107 0.0045369564 0.00085052091 0.0081077825 0.0046525658 -409.49107 0 Loop time of 23.8822 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 = -409.488611108 -409.491073281 -409.491073281 Force two-norm initial, final = 0.981495 8.02575e-06 Force max component initial, final = 0.758202 6.89578e-06 Final line search alpha, max atom move = 1 6.89578e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.848 | 21.848 | 21.848 | 0.0 | 91.48 Neigh | 0.77123 | 0.77123 | 0.77123 | 0.0 | 3.23 Comm | 0.37054 | 0.37054 | 0.37054 | 0.0 | 1.55 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.00 Other | | 0.8911 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550155 -409.58318 -409.58318 -175.5271 618.49163 -288.95724 -856.11569 -409.58318 0 550200 -409.58538 -409.58538 19.612378 29.644406 14.945348 14.247378 -409.58538 0 550300 -409.5855 -409.5855 0.0015775831 -0.016051925 -0.51938463 0.5401693 -409.5855 0 550400 -409.5855 -409.5855 -1.1587617 -1.5541914 -1.3287811 -0.59331273 -409.5855 0 550500 -409.5855 -409.5855 0.28226427 0.1941146 0.31472336 0.33795486 -409.5855 0 550600 -409.5855 -409.5855 0.010627894 0.0075270781 0.011664669 0.012691937 -409.5855 0 550649 -409.5855 -409.5855 -0.00010296662 4.1951751e-05 -0.00018268897 -0.00016816263 -409.5855 0 Loop time of 23.0652 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 = -409.58318252 -409.585497119 -409.585497119 Force two-norm initial, final = 0.961056 7.81284e-07 Force max component initial, final = 0.728015 1.5745e-07 Final line search alpha, max atom move = 1 1.5745e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 91.69 Neigh | 0.66894 | 0.66894 | 0.66894 | 0.0 | 2.90 Comm | 0.26128 | 0.26128 | 0.26128 | 0.0 | 1.13 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.00 Other | | 0.9854 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 550649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550649 -409.66507 -409.66507 -148.941 579.26757 -294.67784 -731.41273 -409.66507 0 550700 -409.6667 -409.6667 -3.9871291 30.031276 -14.075568 -27.917095 -409.6667 0 550800 -409.66683 -409.66683 4.292861 3.700339 5.2968093 3.8814346 -409.66683 0 550900 -409.66683 -409.66683 0.48319335 0.7665121 -0.1331698 0.81623774 -409.66683 0 551000 -409.66683 -409.66683 0.096201459 0.12300124 0.15425923 0.011343911 -409.66683 0 551100 -409.66683 -409.66683 5.0949894e-05 6.1773566e-05 9.5853018e-05 -4.7769013e-06 -409.66683 0 551200 -409.66683 -409.66683 -1.8499869e-07 1.2066516e-06 -3.3158691e-06 1.5542214e-06 -409.66683 0 551300 -409.66683 -409.66683 -1.9330013e-08 -4.9516916e-08 9.5836579e-09 -1.805678e-08 -409.66683 0 551400 -409.66683 -409.66683 2.6249762e-09 -2.5112214e-11 1.6299517e-08 -8.3994761e-09 -409.66683 0 551500 -409.66683 -409.66683 -1.888083e-09 -6.234928e-10 -2.3120568e-09 -2.7286993e-09 -409.66683 0 551512 -409.66683 -409.66683 9.7716495e-10 -5.7157798e-10 2.3683242e-09 1.1347486e-09 -409.66683 0 Loop time of 39.8904 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 = -409.665069856 -409.666828739 -409.666828739 Force two-norm initial, final = 0.856964 3.20628e-12 Force max component initial, final = 0.62188 2.01379e-12 Final line search alpha, max atom move = 1 2.01379e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.878 | 36.878 | 36.878 | 0.0 | 92.45 Neigh | 1.0094 | 1.0094 | 1.0094 | 0.0 | 2.53 Comm | 0.61267 | 0.61267 | 0.61267 | 0.0 | 1.54 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019734 | 0.0019734 | 0.0019734 | 0.0 | 0.00 Other | | 1.388 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 551512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551512 -409.72452 -409.72452 -111.315 488.74875 -288.24102 -534.45274 -409.72452 0 551600 -409.72548 -409.72548 -23.82311 -32.656383 -24.70104 -14.111907 -409.72548 0 551700 -409.7255 -409.7255 4.447891 3.5469985 5.1598451 4.6368295 -409.7255 0 551800 -409.7255 -409.7255 0.49813732 0.45859114 0.82188937 0.21393145 -409.7255 0 551900 -409.7255 -409.7255 0.034507377 -0.027285835 0.11088495 0.019923013 -409.7255 0 552000 -409.7255 -409.7255 -0.00078375729 0.0011479661 -0.0034476843 -5.1553613e-05 -409.7255 0 552100 -409.7255 -409.7255 -9.6884194e-06 -1.2865551e-05 -6.9484983e-06 -9.2512084e-06 -409.7255 0 552200 -409.7255 -409.7255 -1.0983591e-07 -1.8261783e-07 -5.2945628e-08 -9.3944262e-08 -409.7255 0 552284 -409.7255 -409.7255 -6.0254847e-09 -3.5687754e-08 7.881552e-10 1.6823144e-08 -409.7255 0 Loop time of 35.9162 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 = -409.724523293 -409.725496792 -409.725496792 Force two-norm initial, final = 0.679513 3.58166e-11 Force max component initial, final = 0.45436 3.03284e-11 Final line search alpha, max atom move = 1 3.03284e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.079 | 33.079 | 33.079 | 0.0 | 92.10 Neigh | 0.883 | 0.883 | 0.883 | 0.0 | 2.46 Comm | 0.51192 | 0.51192 | 0.51192 | 0.0 | 1.43 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.038446 | 0.038446 | 0.038446 | 0.0 | 0.11 Other | | 1.404 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 552284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552284 -409.75272 -409.75272 -48.32017 366.00054 -263.76979 -247.19126 -409.75272 0 552300 -409.75295 -409.75295 -41.783147 -26.293227 -37.475252 -61.58096 -409.75295 0 552400 -409.75298 -409.75298 2.1912883 -0.0026579737 2.2604037 4.3161192 -409.75298 0 552500 -409.75299 -409.75299 1.1917268 0.49768951 1.6357962 1.4416946 -409.75299 0 552600 -409.75299 -409.75299 -0.01977107 0.25431708 0.39498664 -0.70861693 -409.75299 0 552700 -409.75299 -409.75299 -0.023176768 -0.03236538 -0.024125782 -0.013039143 -409.75299 0 552800 -409.75299 -409.75299 -0.01463803 -0.016726726 -0.014053629 -0.013133735 -409.75299 0 552900 -409.75299 -409.75299 2.8430884e-05 0.00026607281 -8.8264385e-05 -9.2515771e-05 -409.75299 0 553000 -409.75299 -409.75299 -3.0431499e-07 0.00020332501 -0.00020021978 -4.0181717e-06 -409.75299 0 553100 -409.75299 -409.75299 -2.7605224e-08 -1.932971e-08 -6.6688483e-09 -5.6817113e-08 -409.75299 0 553140 -409.75299 -409.75299 -4.0506598e-09 2.0258551e-09 -1.2718583e-08 -1.4592511e-09 -409.75299 0 Loop time of 39.4091 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 = -409.752716693 -409.752987172 -409.752987172 Force two-norm initial, final = 0.44366 1.21122e-11 Force max component initial, final = 0.311124 1.08129e-11 Final line search alpha, max atom move = 1 1.08129e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.949 | 36.949 | 36.949 | 0.0 | 93.76 Neigh | 0.42992 | 0.42992 | 0.42992 | 0.0 | 1.09 Comm | 0.64771 | 0.64771 | 0.64771 | 0.0 | 1.64 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0019815 | 0.0019815 | 0.0019815 | 0.0 | 0.01 Other | | 1.38 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 553140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553140 -409.74348 -409.74348 16.495303 198.18855 -225.76963 77.06699 -409.74348 0 553200 -409.74355 -409.74355 -0.92514919 0.054548447 -1.8748385 -0.95515756 -409.74355 0 553300 -409.74355 -409.74355 0.18792798 0.13497645 -0.12912238 0.55792987 -409.74355 0 553400 -409.74355 -409.74355 -0.049957991 -0.079750129 -0.16363543 0.093511587 -409.74355 0 553500 -409.74355 -409.74355 0.013362453 -0.014492331 0.035060967 0.019518724 -409.74355 0 553600 -409.74355 -409.74355 0.0073600082 0.0034846724 0.004018042 0.01457731 -409.74355 0 553700 -409.74355 -409.74355 7.6439094e-05 3.4977087e-05 6.0515866e-05 0.00013382433 -409.74355 0 553800 -409.74355 -409.74355 3.8193244e-07 7.8850728e-07 3.4621177e-08 3.2266887e-07 -409.74355 0 553900 -409.74355 -409.74355 -2.9866735e-08 -9.9837036e-08 -5.91587e-08 6.9395532e-08 -409.74355 0 553909 -409.74355 -409.74355 -4.9074392e-07 -3.0111669e-07 -5.9608773e-07 -5.7502734e-07 -409.74355 0 Loop time of 34.9158 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 = -409.743481961 -409.743553326 -409.743553326 Force two-norm initial, final = 0.266171 7.52819e-10 Force max component initial, final = 0.191912 5.06761e-10 Final line search alpha, max atom move = 1 5.06761e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.139 | 33.139 | 33.139 | 0.0 | 94.91 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.35 Comm | 0.41457 | 0.41457 | 0.41457 | 0.0 | 1.19 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 1.239 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 553909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553909 -409.69499 -409.69499 92.546929 16.503111 -178.92551 440.06319 -409.69499 0 554000 -409.6956 -409.6956 2.3359423 2.1742034 1.6147375 3.218886 -409.6956 0 554100 -409.6956 -409.6956 -3.3138939 -3.1967434 -4.2749952 -2.4699433 -409.6956 0 554200 -409.6956 -409.6956 1.4625609 1.2545209 1.8846614 1.2485004 -409.6956 0 554300 -409.6956 -409.6956 0.038374698 0.096727829 0.0018204247 0.016575842 -409.6956 0 554400 -409.6956 -409.6956 0.0018279759 0.031444444 0.0050490675 -0.031009584 -409.6956 0 554500 -409.6956 -409.6956 0.0033781407 0.003901896 0.004377051 0.0018554751 -409.6956 0 554600 -409.6956 -409.6956 0.0012533235 5.3352165e-06 0.0010672469 0.0026873883 -409.6956 0 554687 -409.6956 -409.6956 -3.3714731e-08 -9.4218639e-08 7.0432585e-08 -7.7358139e-08 -409.6956 0 Loop time of 35.606 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694987281 -409.695602477 -409.695602477 Force two-norm initial, final = 0.423535 7.53641e-10 Force max component initial, final = 0.374073 1.98923e-10 Final line search alpha, max atom move = 1 1.98923e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.166 | 33.166 | 33.166 | 0.0 | 93.15 Neigh | 0.42947 | 0.42947 | 0.42947 | 0.0 | 1.21 Comm | 0.6553 | 0.6553 | 0.6553 | 0.0 | 1.84 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.00 Other | | 1.353 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554687 -409.61039 -409.61039 158.7321 -167.7812 -127.62271 771.6002 -409.61039 0 554700 -409.61185 -409.61185 32.427073 34.221405 54.189794 8.8700208 -409.61185 0 554800 -409.61219 -409.61219 1.4053329 0.59644031 3.221511 0.39804735 -409.61219 0 554900 -409.61219 -409.61219 0.19861233 -1.8830234 1.5631012 0.91575925 -409.61219 0 555000 -409.61219 -409.61219 -1.2664505 -0.85080146 -1.7105476 -1.2380026 -409.61219 0 555100 -409.61219 -409.61219 -0.21368744 -0.1499439 0.041632103 -0.53275051 -409.61219 0 555200 -409.61219 -409.61219 0.010967215 0.0093136715 0.018049596 0.0055383767 -409.61219 0 555290 -409.61219 -409.61219 0.0058242238 0.0065414637 0.0044464401 0.0064847676 -409.61219 0 Loop time of 27.7313 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 = -409.610387699 -409.612192739 -409.612192739 Force two-norm initial, final = 0.714668 9.15883e-06 Force max component initial, final = 0.655941 5.56227e-06 Final line search alpha, max atom move = 1 5.56227e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.855 | 25.855 | 25.855 | 0.0 | 93.23 Neigh | 0.48224 | 0.48224 | 0.48224 | 0.0 | 1.74 Comm | 0.422 | 0.422 | 0.422 | 0.0 | 1.52 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.01 Other | | 0.9704 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555290 -409.49686 -409.49686 217.02074 -329.9366 -78.139242 1059.1381 -409.49686 0 555300 -409.49939 -409.49939 49.041306 61.935696 19.716227 65.471995 -409.49939 0 555400 -409.50013 -409.50013 1.1145393 1.7231961 1.3888097 0.231612 -409.50013 0 555500 -409.50013 -409.50013 -0.4587263 -0.55503492 -0.44505182 -0.37609215 -409.50013 0 555600 -409.50013 -409.50013 -0.26824991 -0.2477318 -0.40102698 -0.15599095 -409.50013 0 555700 -409.50013 -409.50013 -0.00072676403 0.0031732944 -0.014969294 0.0096157071 -409.50013 0 555734 -409.50013 -409.50013 -0.0013513387 0.013408169 -0.03348357 0.016021385 -409.50013 0 Loop time of 20.6035 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.496860458 -409.500133053 -409.500133053 Force two-norm initial, final = 0.991267 3.60201e-05 Force max component initial, final = 0.90049 2.84723e-05 Final line search alpha, max atom move = 1 2.84723e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 91.64 Neigh | 0.54246 | 0.54246 | 0.54246 | 0.0 | 2.63 Comm | 0.36092 | 0.36092 | 0.36092 | 0.0 | 1.75 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.00 Other | | 0.8182 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 555734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555734 -409.36403 -409.36403 256.21117 -457.17923 -34.942717 1260.7554 -409.36403 0 555800 -409.36846 -409.36846 -41.992399 -138.73832 64.138731 -51.37761 -409.36846 0 555900 -409.36855 -409.36855 -0.79068687 -1.0637348 0.085436942 -1.3937627 -409.36855 0 556000 -409.36855 -409.36855 -1.1842513 0.49072151 -0.10519056 -3.9382847 -409.36855 0 556100 -409.36855 -409.36855 -0.15414198 -0.043729825 0.067830358 -0.48652647 -409.36855 0 556200 -409.36855 -409.36855 -0.0096286807 -0.0063287368 -0.012692457 -0.0098648483 -409.36855 0 556300 -409.36855 -409.36855 -0.00015549607 -0.00034104239 -8.170349e-05 -4.3742333e-05 -409.36855 0 556400 -409.36855 -409.36855 -5.5007678e-06 -1.5229124e-05 -1.4312305e-05 1.3039125e-05 -409.36855 0 556500 -409.36855 -409.36855 4.4138608e-09 -6.8703328e-08 -1.5315145e-07 2.3509636e-07 -409.36855 0 556600 -409.36855 -409.36855 5.3230921e-09 4.2411118e-09 5.4110615e-09 6.3171032e-09 -409.36855 0 556623 -409.36855 -409.36855 -2.2890987e-09 -2.3766767e-09 -2.7189905e-09 -1.7716288e-09 -409.36855 0 Loop time of 40.8687 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.364031978 -409.368546871 -409.368546871 Force two-norm initial, final = 1.19395 4.82966e-12 Force max component initial, final = 1.07209 2.31246e-12 Final line search alpha, max atom move = 1 2.31246e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.152 | 38.152 | 38.152 | 0.0 | 93.35 Neigh | 0.64437 | 0.64437 | 0.64437 | 0.0 | 1.58 Comm | 0.57937 | 0.57937 | 0.57937 | 0.0 | 1.42 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.00 Other | | 1.491 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 556623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556623 -409.22195 -409.22195 275.10456 -541.41711 -2.7597775 1369.4906 -409.22195 0 556700 -409.22706 -409.22706 3.6649902 1.1597135 54.456287 -44.62103 -409.22706 0 556800 -409.22715 -409.22715 1.8111423 2.2175783 2.2712435 0.94460514 -409.22715 0 556900 -409.22716 -409.22716 -0.45809204 -0.29872351 -2.877304 1.8017514 -409.22716 0 557000 -409.22716 -409.22716 0.0075103337 -0.00046876724 0.0087301063 0.014269662 -409.22716 0 557100 -409.22716 -409.22716 8.4289018e-06 -0.00061353494 0.00084041647 -0.00020159483 -409.22716 0 557200 -409.22716 -409.22716 2.5439077e-07 4.9594794e-07 4.0959814e-07 -1.4237378e-07 -409.22716 0 557300 -409.22716 -409.22716 3.356056e-08 -1.4690325e-07 1.0742618e-07 1.4015874e-07 -409.22716 0 557400 -409.22716 -409.22716 1.229033e-09 3.2401855e-08 -2.8900953e-08 1.8619728e-10 -409.22716 0 557436 -409.22716 -409.22716 -9.7007099e-10 6.28065e-10 1.8969498e-09 -5.4352278e-09 -409.22716 0 Loop time of 37.6483 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 = -409.22194717 -409.22715699 -409.22715699 Force two-norm initial, final = 1.30915 6.20024e-12 Force max component initial, final = 1.1648 4.62196e-12 Final line search alpha, max atom move = 1 4.62196e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.558 | 34.558 | 34.558 | 0.0 | 91.79 Neigh | 1.0129 | 1.0129 | 1.0129 | 0.0 | 2.69 Comm | 0.72161 | 0.72161 | 0.72161 | 0.0 | 1.92 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 0.00 Other | | 1.354 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557436 -409.16875 -409.16875 109.84516 -6.7263111 -213.18569 549.4475 -409.16875 0 557500 -409.16957 -409.16957 -17.784741 -61.212162 -6.4531679 14.311107 -409.16957 0 557600 -409.16959 -409.16959 0.67960287 -1.6160225 1.79922 1.8556111 -409.16959 0 557700 -409.16959 -409.16959 1.2362051 3.4511426 0.39371928 -0.13624647 -409.16959 0 557800 -409.16959 -409.16959 -0.0088702327 -0.094894036 -0.10385002 0.17213336 -409.16959 0 557900 -409.16959 -409.16959 0.0011012951 0.00246877 0.0015099594 -0.00067484401 -409.16959 0 558000 -409.16959 -409.16959 1.4951632e-06 -8.3976685e-06 1.0883433e-05 1.9997248e-06 -409.16959 0 558100 -409.16959 -409.16959 4.9734116e-08 1.8277503e-08 9.9731316e-08 3.1193528e-08 -409.16959 0 558200 -409.16959 -409.16959 6.8975299e-10 -5.2809601e-10 2.137009e-09 4.60346e-10 -409.16959 0 558240 -409.16959 -409.16959 7.243513e-10 -8.4706942e-11 4.050316e-10 1.8527292e-09 -409.16959 0 Loop time of 36.6949 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.168752303 -409.169593284 -409.169593284 Force two-norm initial, final = 0.523962 2.9546e-12 Force max component initial, final = 0.467434 1.57606e-12 Final line search alpha, max atom move = 1 1.57606e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.56 | 34.56 | 34.56 | 0.0 | 94.18 Neigh | 0.3599 | 0.3599 | 0.3599 | 0.0 | 0.98 Comm | 0.55153 | 0.55153 | 0.55153 | 0.0 | 1.50 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.06 Modify | 0.042648 | 0.042648 | 0.042648 | 0.0 | 0.12 Other | | 1.161 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558240 -409.01513 -409.01513 293.53247 -571.21855 -19.086202 1470.9022 -409.01513 0 558300 -409.02073 -409.02073 -1.2674446 -33.5591 -7.4238338 37.1806 -409.02073 0 558400 -409.02089 -409.02089 -0.20783973 -1.4475428 -3.3771533 4.201177 -409.02089 0 558500 -409.02089 -409.02089 2.8320231 3.2762018 2.7072014 2.512666 -409.02089 0 558600 -409.02089 -409.02089 -0.52862352 -0.63988534 -0.64505791 -0.30092731 -409.02089 0 558700 -409.02089 -409.02089 -0.0078947081 0.0065275734 0.022085406 -0.052297104 -409.02089 0 558800 -409.02089 -409.02089 0.0043658641 0.014415503 -0.0023716507 0.0010537396 -409.02089 0 558803 -409.02089 -409.02089 0.00078359813 0.0020288529 0.0023265558 -0.0020046143 -409.02089 0 Loop time of 26.7275 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 = -409.015134181 -409.020888448 -409.020888448 Force two-norm initial, final = 1.40197 3.69076e-06 Force max component initial, final = 1.25147 1.97981e-06 Final line search alpha, max atom move = 1 1.97981e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.26 | 24.26 | 24.26 | 0.0 | 90.77 Neigh | 1.0616 | 1.0616 | 1.0616 | 0.0 | 3.97 Comm | 0.48952 | 0.48952 | 0.48952 | 0.0 | 1.83 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.00 Other | | 0.9149 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 558803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558803 -408.87593 -408.87593 277.37658 -567.29761 -1.3526318 1400.78 -408.87593 0 558900 -408.88099 -408.88099 -1.760805 20.495202 -27.209337 1.4317199 -408.88099 0 559000 -408.88103 -408.88103 2.0458784 4.2113329 0.81367902 1.1126232 -408.88103 0 559100 -408.88103 -408.88103 -0.24693913 0.3565125 0.42457702 -1.5219069 -408.88103 0 559200 -408.88103 -408.88103 -0.069536107 0.028820847 -0.18883814 -0.048591031 -408.88103 0 559300 -408.88103 -408.88103 -0.00022053409 -0.00019589414 -0.0014455861 0.00097987799 -408.88103 0 559400 -408.88103 -408.88103 3.8796148e-05 0.00044405962 -0.00012880408 -0.00019886709 -408.88103 0 559473 -408.88103 -408.88103 -4.003768e-07 3.3058712e-08 -1.5854122e-06 3.5122312e-07 -408.88103 0 Loop time of 31.1132 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 = -408.875931977 -408.8810278 -408.8810278 Force two-norm initial, final = 1.34129 4.50655e-09 Force max component initial, final = 1.19211 1.34946e-09 Final line search alpha, max atom move = 1 1.34946e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.552 | 28.552 | 28.552 | 0.0 | 91.77 Neigh | 0.88572 | 0.88572 | 0.88572 | 0.0 | 2.85 Comm | 0.46249 | 0.46249 | 0.46249 | 0.0 | 1.49 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.01 Other | | 1.211 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 559473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559473 -408.75171 -408.75171 250.02431 -525.91222 10.764746 1265.2204 -408.75171 0 559500 -408.75546 -408.75546 54.944847 69.565315 26.449374 68.819852 -408.75546 0 559600 -408.75578 -408.75578 6.2462365 8.1986722 -0.23035954 10.770397 -408.75578 0 559700 -408.75579 -408.75579 2.2124253 3.4179653 1.117919 2.1013914 -408.75579 0 559800 -408.75579 -408.75579 0.21472223 -0.68181517 0.7540375 0.57194436 -408.75579 0 559900 -408.75579 -408.75579 0.014423682 -0.13621802 0.12548603 0.054003036 -408.75579 0 560000 -408.75579 -408.75579 0.036625411 0.030517369 0.057359291 0.021999573 -408.75579 0 560100 -408.75579 -408.75579 4.7752361e-05 0.00039876815 -0.00012215977 -0.0001333513 -408.75579 0 560200 -408.75579 -408.75579 9.6632809e-07 2.5955877e-07 1.2610146e-06 1.3784109e-06 -408.75579 0 560282 -408.75579 -408.75579 3.9810775e-08 -4.5359055e-08 1.2711849e-07 3.7672891e-08 -408.75579 0 Loop time of 37.2188 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 = -408.751705453 -408.755787407 -408.755787407 Force two-norm initial, final = 1.21523 1.20752e-10 Force max component initial, final = 1.07702 1.08225e-10 Final line search alpha, max atom move = 1 1.08225e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.554 | 34.554 | 34.554 | 0.0 | 92.84 Neigh | 0.79054 | 0.79054 | 0.79054 | 0.0 | 2.12 Comm | 0.52355 | 0.52355 | 0.52355 | 0.0 | 1.41 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.018183 | 0.018183 | 0.018183 | 0.0 | 0.05 Other | | 1.332 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 Neighbor list builds = 67 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560282 -408.64653 -408.64653 213.40256 -456.76336 16.340428 1080.6306 -408.64653 0 560300 -408.64911 -408.64911 -108.08475 -39.254434 -95.556184 -189.44363 -408.64911 0 560400 -408.64946 -408.64946 -1.610089 -29.071687 -2.1081561 26.349576 -408.64946 0 560500 -408.64947 -408.64947 -0.89684503 -0.91286462 -1.3417018 -0.43596865 -408.64947 0 560600 -408.64947 -408.64947 0.16290929 -0.0044899273 0.2157237 0.27749409 -408.64947 0 560700 -408.64947 -408.64947 -0.023083222 -0.03328993 -0.035638545 -0.00032119183 -408.64947 0 560800 -408.64947 -408.64947 -3.3452268e-05 -0.00012676862 8.6583144e-05 -6.0171325e-05 -408.64947 0 560813 -408.64947 -408.64947 -3.7198471e-05 -0.00010963779 -0.00011414955 0.00011219192 -408.64947 0 Loop time of 24.9025 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 = -408.646526831 -408.649468256 -408.649468256 Force two-norm initial, final = 1.04006 1.67293e-07 Force max component initial, final = 0.920097 9.72043e-08 Final line search alpha, max atom move = 1 9.72043e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.636 | 22.636 | 22.636 | 0.0 | 90.90 Neigh | 0.96624 | 0.96624 | 0.96624 | 0.0 | 3.88 Comm | 0.44353 | 0.44353 | 0.44353 | 0.0 | 1.78 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.00 Other | | 0.8554 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560813 -408.56333 -408.56333 168.45458 -367.95221 16.784355 856.53158 -408.56333 0 560900 -408.56517 -408.56517 11.524425 9.9308088 37.979852 -13.337385 -408.56517 0 561000 -408.56518 -408.56518 0.22455327 -0.94438936 -0.45852258 2.0765718 -408.56518 0 561100 -408.56518 -408.56518 0.066750144 0.11936848 -0.085010449 0.1658924 -408.56518 0 561200 -408.56518 -408.56518 0.092028481 -0.034446274 0.24649148 0.064040234 -408.56518 0 561300 -408.56518 -408.56518 0.00069886224 -6.3515077e-05 0.00014984196 0.0020102598 -408.56518 0 561400 -408.56518 -408.56518 3.7765662e-08 -6.6697466e-07 -7.1544967e-07 1.4957213e-06 -408.56518 0 561420 -408.56518 -408.56518 -2.7066404e-07 -7.8916914e-07 -5.9088735e-07 5.6806437e-07 -408.56518 0 Loop time of 27.954 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 = -408.563331424 -408.565180341 -408.565180341 Force two-norm initial, final = 0.826389 1.03385e-09 Force max component initial, final = 0.729435 6.7227e-10 Final line search alpha, max atom move = 1 6.7227e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.945 | 25.945 | 25.945 | 0.0 | 92.81 Neigh | 0.53628 | 0.53628 | 0.53628 | 0.0 | 1.92 Comm | 0.36141 | 0.36141 | 0.36141 | 0.0 | 1.29 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.00 Other | | 1.11 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 561420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561420 -408.50411 -408.50411 121.43107 -262.62223 13.671582 613.24387 -408.50411 0 561500 -408.50505 -408.50505 0.26856897 -0.48384996 1.5015266 -0.21196972 -408.50505 0 561600 -408.50506 -408.50506 0.15146645 -0.61153394 0.12755153 0.93838174 -408.50506 0 561700 -408.50506 -408.50506 0.25103735 0.08408243 0.20413104 0.46489858 -408.50506 0 561800 -408.50506 -408.50506 -0.005273787 0.015922891 0.022257287 -0.054001539 -408.50506 0 561900 -408.50506 -408.50506 -0.00035789946 -0.012731163 -0.0042092597 0.015866724 -408.50506 0 562000 -408.50506 -408.50506 3.9310624e-06 -0.0002191318 0.00034005756 -0.00010913257 -408.50506 0 562100 -408.50506 -408.50506 2.6487393e-07 4.4581735e-06 -2.7336519e-06 -9.2989977e-07 -408.50506 0 562200 -408.50506 -408.50506 -1.2790133e-07 -1.7530914e-07 -9.3023717e-08 -1.1537114e-07 -408.50506 0 562226 -408.50506 -408.50506 -7.840356e-09 -1.003428e-08 -1.1007977e-09 -1.238599e-08 -408.50506 0 Loop time of 36.9382 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 = -408.504112905 -408.505058783 -408.505058783 Force two-norm initial, final = 0.591357 1.4733e-11 Force max component initial, final = 0.522333 1.05493e-11 Final line search alpha, max atom move = 1 1.05493e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.577 | 34.577 | 34.577 | 0.0 | 93.61 Neigh | 0.45831 | 0.45831 | 0.45831 | 0.0 | 1.24 Comm | 0.44679 | 0.44679 | 0.44679 | 0.0 | 1.21 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.01 Other | | 1.454 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562226 -408.47011 -408.47011 70.59656 -150.89811 8.7944702 353.89332 -408.47011 0 562300 -408.47043 -408.47043 -10.004056 -15.835769 -9.2375767 -4.9388207 -408.47043 0 562400 -408.47043 -408.47043 0.19425831 -1.7037899 0.44025979 1.8463051 -408.47043 0 562500 -408.47043 -408.47043 1.685953 2.3993225 1.1414519 1.5170847 -408.47043 0 562600 -408.47043 -408.47043 1.3465402 3.2041414 0.56389687 0.27158236 -408.47043 0 562700 -408.47043 -408.47043 -0.18871264 -0.25565012 -0.16384334 -0.14664445 -408.47043 0 562800 -408.47043 -408.47043 0.0012539425 0.00073161591 0.0015360279 0.0014941838 -408.47043 0 562900 -408.47043 -408.47043 -1.5300335e-05 -9.8080984e-06 -1.7531279e-05 -1.8561628e-05 -408.47043 0 563000 -408.47043 -408.47043 1.0049358e-07 7.9079668e-08 6.9691905e-08 1.5270917e-07 -408.47043 0 563100 -408.47043 -408.47043 -2.1227564e-09 -3.1180849e-09 -1.9523014e-09 -1.2978829e-09 -408.47043 0 563106 -408.47043 -408.47043 -1.0129581e-09 -5.2227173e-09 3.1004491e-10 1.8737981e-09 -408.47043 0 Loop time of 39.9461 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 = -408.470110231 -408.470432518 -408.470432518 Force two-norm initial, final = 0.341306 5.96502e-12 Force max component initial, final = 0.301466 4.44954e-12 Final line search alpha, max atom move = 1 4.44954e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.493 | 37.493 | 37.493 | 0.0 | 93.86 Neigh | 0.36436 | 0.36436 | 0.36436 | 0.0 | 0.91 Comm | 0.5835 | 0.5835 | 0.5835 | 0.0 | 1.46 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.503 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 563106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563106 -408.46199 -408.46199 18.900551 -33.628685 3.4310327 86.899304 -408.46199 0 563200 -408.46202 -408.46202 -1.1392609 -0.22588714 -0.62938777 -2.5625078 -408.46202 0 563300 -408.46202 -408.46202 -0.18485453 -0.21633195 0.91221053 -1.2504422 -408.46202 0 563400 -408.46202 -408.46202 0.20413825 0.36828118 0.46997693 -0.22584335 -408.46202 0 563500 -408.46202 -408.46202 0.0082304272 0.0084963268 0.0062127575 0.0099821972 -408.46202 0 563600 -408.46202 -408.46202 0.075844245 0.078660706 0.078877425 0.069994603 -408.46202 0 563663 -408.46202 -408.46202 0.02661762 0.038862771 0.041795276 -0.00080518621 -408.46202 0 Loop time of 25.2329 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 = -408.461986422 -408.46201836 -408.46201836 Force two-norm initial, final = 0.0849047 4.87523e-05 Force max component initial, final = 0.0740307 3.56064e-05 Final line search alpha, max atom move = 1 3.56064e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.936 | 23.936 | 23.936 | 0.0 | 94.86 Neigh | 0.073061 | 0.073061 | 0.073061 | 0.0 | 0.29 Comm | 0.30608 | 0.30608 | 0.30608 | 0.0 | 1.21 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.01 Other | | 0.9166 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 563663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563663 -408.4799 -408.4799 -33.382569 82.290553 -4.5008282 -177.93743 -408.4799 0 563700 -408.47998 -408.47998 -1.5773497 -7.4401954 -0.81560072 3.523747 -408.47998 0 563800 -408.47999 -408.47999 -0.26177411 1.7446665 -0.67806525 -1.8519235 -408.47999 0 563900 -408.47999 -408.47999 0.10488935 -0.050033173 0.019889854 0.34481136 -408.47999 0 564000 -408.47999 -408.47999 0.023678604 0.012477194 0.0025750598 0.055983559 -408.47999 0 564100 -408.47999 -408.47999 4.0131629e-05 -1.1291628e-05 -4.0029149e-05 0.00017171567 -408.47999 0 564200 -408.47999 -408.47999 1.0283954e-06 7.9627774e-07 1.4435536e-06 8.4535483e-07 -408.47999 0 564240 -408.47999 -408.47999 1.7902673e-08 2.2629683e-08 3.3833742e-09 2.7694962e-08 -408.47999 0 Loop time of 26.2766 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 = -408.479895974 -408.479990926 -408.479990926 Force two-norm initial, final = 0.17477 3.29593e-11 Force max component initial, final = 0.15159 2.35945e-11 Final line search alpha, max atom move = 1 2.35945e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 94.35 Neigh | 0.28415 | 0.28415 | 0.28415 | 0.0 | 1.08 Comm | 0.39637 | 0.39637 | 0.39637 | 0.0 | 1.51 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 0.8035 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 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 : 564240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564240 -408.52347 -408.52347 -86.743702 189.21839 -10.256393 -439.1931 -408.52347 0 564300 -408.52395 -408.52395 3.4958003 -2.991781 48.643422 -35.16424 -408.52395 0 564400 -408.52397 -408.52397 -0.37851134 -1.0532271 -0.60924274 0.52693577 -408.52397 0 564500 -408.52397 -408.52397 2.2024627 2.4196197 1.5238066 2.6639619 -408.52397 0 564600 -408.52397 -408.52397 0.039919616 -0.065880475 0.048593483 0.13704584 -408.52397 0 564700 -408.52397 -408.52397 0.021750885 0.086807025 0.069411408 -0.090965779 -408.52397 0 564800 -408.52397 -408.52397 -0.00017083505 0.00040388684 -0.00019772793 -0.00071866407 -408.52397 0 564900 -408.52397 -408.52397 -0.00054917047 -0.00025404051 -0.00092366579 -0.00046980512 -408.52397 0 565000 -408.52397 -408.52397 3.3177404e-06 2.0481204e-05 -1.1694737e-05 1.1667541e-06 -408.52397 0 565100 -408.52397 -408.52397 6.9556271e-08 1.0427178e-07 6.6704175e-08 3.7692855e-08 -408.52397 0 565195 -408.52397 -408.52397 -2.9847363e-10 2.0455902e-09 3.4816146e-09 -6.4226257e-09 -408.52397 0 Loop time of 44.4039 on 1 procs for 955 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 = -408.523467937 -408.523971527 -408.523971527 Force two-norm initial, final = 0.424018 7.15921e-12 Force max component initial, final = 0.374149 5.47164e-12 Final line search alpha, max atom move = 1 5.47164e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.706 | 41.706 | 41.706 | 0.0 | 93.92 Neigh | 0.58009 | 0.58009 | 0.58009 | 0.0 | 1.31 Comm | 0.49319 | 0.49319 | 0.49319 | 0.0 | 1.11 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0021944 | 0.0021944 | 0.0021944 | 0.0 | 0.00 Other | | 1.622 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 50 Dangerous builds = 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 : 565195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565195 -408.59181 -408.59181 -134.33051 294.43213 -15.45071 -681.97296 -408.59181 0 565200 -408.59262 -408.59262 -50.506417 74.1022 -148.73951 -76.881944 -408.59262 0 565300 -408.59302 -408.59302 2.5193118 38.178153 -9.9330846 -20.687133 -408.59302 0 565400 -408.59303 -408.59303 -0.90509959 0.64081804 -5.3437361 1.9876193 -408.59303 0 565500 -408.59303 -408.59303 -1.4219879 -2.1006164 -2.1166138 -0.048733306 -408.59303 0 565600 -408.59303 -408.59303 0.13329154 0.041836401 0.16710376 0.19093446 -408.59303 0 565700 -408.59303 -408.59303 0.1488003 -0.11927843 0.26488037 0.30079896 -408.59303 0 565800 -408.59303 -408.59303 0.15010017 0.39798624 0.015038837 0.037275443 -408.59303 0 565900 -408.59303 -408.59303 -0.025608067 -0.031888767 -0.0060211316 -0.038914303 -408.59303 0 566000 -408.59303 -408.59303 0.00033376843 -0.0060945121 -0.00094281738 0.0080386348 -408.59303 0 566100 -408.59303 -408.59303 1.6958643e-05 -1.8658413e-06 2.8605194e-05 2.4136576e-05 -408.59303 0 566190 -408.59303 -408.59303 -4.3296178e-08 -2.1598877e-08 8.6112125e-08 -1.9440178e-07 -408.59303 0 Loop time of 47.9593 on 1 procs for 995 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 = -408.591812795 -408.593028112 -408.593028112 Force two-norm initial, final = 0.65832 1.82693e-10 Force max component initial, final = 0.580923 1.65607e-10 Final line search alpha, max atom move = 1 1.65607e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.377 | 44.377 | 44.377 | 0.0 | 92.53 Neigh | 0.85532 | 0.85532 | 0.85532 | 0.0 | 1.78 Comm | 0.72176 | 0.72176 | 0.72176 | 0.0 | 1.50 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.063592 | 0.063592 | 0.063592 | 0.0 | 0.13 Other | | 1.941 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 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 : 566190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566190 -408.68341 -408.68341 -178.95307 386.17673 -16.735731 -906.30021 -408.68341 0 566200 -408.68499 -408.68499 128.31703 166.61025 -194.33147 412.67231 -408.68499 0 566300 -408.68556 -408.68556 10.244685 2.5930917 26.588536 1.5524265 -408.68556 0 566400 -408.68558 -408.68558 8.1150804 8.7528821 -2.2398515 17.83221 -408.68558 0 566500 -408.68558 -408.68558 -1.0080846 -0.29189222 -1.8827727 -0.84958895 -408.68558 0 566600 -408.68558 -408.68558 0.020211763 0.25988964 -0.2276404 0.028386044 -408.68558 0 566700 -408.68558 -408.68558 0.18692948 0.36047633 -0.19717112 0.39748324 -408.68558 0 566800 -408.68558 -408.68558 -0.089574361 -0.095386172 -0.051159904 -0.12217701 -408.68558 0 566900 -408.68558 -408.68558 0.00038827399 0.00043986889 -0.0014625153 0.0021874684 -408.68558 0 567000 -408.68558 -408.68558 -6.1667866e-06 -2.1890212e-07 -1.0110026e-05 -8.1714317e-06 -408.68558 0 567063 -408.68558 -408.68558 1.2900908e-09 -2.9215952e-09 1.2818957e-09 5.509972e-09 -408.68558 0 Loop time of 42.826 on 1 procs for 873 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 = -408.683414793 -408.685578431 -408.685578431 Force two-norm initial, final = 0.872918 2.98437e-11 Force max component initial, final = 0.771907 7.22045e-12 Final line search alpha, max atom move = 1 7.22045e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.639 | 39.639 | 39.639 | 0.0 | 92.56 Neigh | 1.1829 | 1.1829 | 1.1829 | 0.0 | 2.76 Comm | 0.55184 | 0.55184 | 0.55184 | 0.0 | 1.29 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0021768 | 0.0021768 | 0.0021768 | 0.0 | 0.01 Other | | 1.449 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 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 : 567063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567063 -408.796 -408.796 -218.49613 458.54255 -15.537021 -1098.4939 -408.796 0 567100 -408.79896 -408.79896 86.791014 237.97267 110.4397 -88.039329 -408.79896 0 567200 -408.79923 -408.79923 3.3688391 0.27876567 1.6847069 8.1430448 -408.79923 0 567300 -408.79923 -408.79923 -0.49700143 -0.012946662 -0.55498318 -0.92307444 -408.79923 0 567400 -408.79923 -408.79923 -0.13115359 -0.58376976 0.21193071 -0.021621726 -408.79923 0 567500 -408.79923 -408.79923 0.065971971 0.19988591 -0.15369398 0.15172399 -408.79923 0 567600 -408.79923 -408.79923 0.0013586634 0.0017654819 0.0016958309 0.00061467747 -408.79923 0 567700 -408.79923 -408.79923 5.0775546e-05 -0.0005960988 0.00024280439 0.00050562105 -408.79923 0 567800 -408.79923 -408.79923 -8.5433955e-07 -2.1510406e-05 1.6457915e-05 2.4894721e-06 -408.79923 0 567859 -408.79923 -408.79923 -1.3225952e-08 -8.9882724e-09 -3.1613876e-08 9.2429111e-10 -408.79923 0 Loop time of 38.6779 on 1 procs for 796 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 = -408.79599834 -408.799232301 -408.799232301 Force two-norm initial, final = 1.05505 4.12648e-11 Force max component initial, final = 0.935434 2.69175e-11 Final line search alpha, max atom move = 1 2.69175e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.652 | 35.652 | 35.652 | 0.0 | 92.18 Neigh | 0.95579 | 0.95579 | 0.95579 | 0.0 | 2.47 Comm | 0.36663 | 0.36663 | 0.36663 | 0.0 | 0.95 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.022881 | 0.022881 | 0.022881 | 0.0 | 0.06 Other | | 1.68 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567859 -408.92616 -408.92616 -249.60302 508.21426 -7.0550721 -1249.9682 -408.92616 0 567900 -408.93013 -408.93013 26.124432 -42.033357 70.861673 49.544979 -408.93013 0 568000 -408.93044 -408.93044 1.8610447 9.3610705 -8.6542887 4.8763523 -408.93044 0 568100 -408.93045 -408.93045 -1.7866864 0.54868294 -2.2699828 -3.6387594 -408.93045 0 568200 -408.93045 -408.93045 0.38636467 0.034368235 0.95864548 0.16608029 -408.93045 0 568300 -408.93045 -408.93045 -0.011077819 -0.0027541326 -0.005045514 -0.02543381 -408.93045 0 568400 -408.93045 -408.93045 -0.0005446563 0.00078615361 -0.0010711565 -0.001348966 -408.93045 0 568491 -408.93045 -408.93045 1.6845994e-06 -2.3629243e-06 -1.274124e-06 8.6908465e-06 -408.93045 0 Loop time of 30.8074 on 1 procs for 632 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 = -408.926163182 -408.930449059 -408.930449059 Force two-norm initial, final = 1.19657 1.56784e-08 Force max component initial, final = 1.0642 7.40023e-09 Final line search alpha, max atom move = 1 7.40023e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 91.80 Neigh | 0.76386 | 0.76386 | 0.76386 | 0.0 | 2.48 Comm | 0.55422 | 0.55422 | 0.55422 | 0.0 | 1.80 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 1.205 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 568491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568491 -409.06927 -409.06927 -268.48444 535.2315 5.979001 -1346.6638 -409.06927 0 568500 -409.07283 -409.07283 -311.80148 0.72299053 -650.6878 -285.43963 -409.07283 0 568600 -409.07434 -409.07434 -7.4137469 16.798642 -42.449114 3.4092313 -409.07434 0 568700 -409.0744 -409.0744 -6.0697497 -9.0989921 -5.2721063 -3.8381506 -409.0744 0 568800 -409.0744 -409.0744 -0.20159451 0.0068389736 -0.12920601 -0.48241649 -409.0744 0 568900 -409.0744 -409.0744 0.01574309 0.0043683444 0.022428532 0.020432395 -409.0744 0 569000 -409.0744 -409.0744 0.00081207672 -0.026762743 0.0014264685 0.027772504 -409.0744 0 569100 -409.0744 -409.0744 -0.00055307075 -0.00056091918 -0.00068967593 -0.00040861715 -409.0744 0 569200 -409.0744 -409.0744 8.4924053e-07 -5.5087057e-05 -6.3263345e-06 6.3961113e-05 -409.0744 0 569292 -409.0744 -409.0744 4.1625329e-08 9.9280972e-08 -1.6165233e-08 4.1760249e-08 -409.0744 0 Loop time of 39.3178 on 1 procs for 801 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 = -409.069272546 -409.074399149 -409.074399149 Force two-norm initial, final = 1.28615 1.34047e-10 Force max component initial, final = 1.14624 8.44622e-11 Final line search alpha, max atom move = 1 8.44622e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.447 | 36.447 | 36.447 | 0.0 | 92.70 Neigh | 1.1095 | 1.1095 | 1.1095 | 0.0 | 2.82 Comm | 0.40489 | 0.40489 | 0.40489 | 0.0 | 1.03 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.00 Other | | 1.354 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 569292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569292 -409.21912 -409.21912 -277.7624 524.24234 27.843918 -1385.3734 -409.21912 0 569300 -409.22284 -409.22284 -23.850495 78.542543 168.30514 -318.39917 -409.22284 0 569400 -409.22459 -409.22459 -21.617153 -8.5963582 -79.876057 23.620955 -409.22459 0 569500 -409.22469 -409.22469 2.4360947 1.1585846 2.5505289 3.5991706 -409.22469 0 569600 -409.22469 -409.22469 0.91442438 0.45552292 2.2960552 -0.0083049796 -409.22469 0 569700 -409.2247 -409.2247 0.25500809 0.31130028 0.24880426 0.20491973 -409.2247 0 569800 -409.2247 -409.2247 -0.031601374 0.047890351 -0.10100918 -0.041685294 -409.2247 0 569900 -409.2247 -409.2247 -0.00023723548 -0.00073639635 -0.00083028256 0.00085497248 -409.2247 0 569935 -409.2247 -409.2247 -0.00048045253 -0.0010790324 -0.00093921464 0.00057688943 -409.2247 0 Loop time of 32.2954 on 1 procs for 643 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 = -409.219119348 -409.224695147 -409.224695147 Force two-norm initial, final = 1.31616 1.45269e-06 Force max component initial, final = 1.17889 9.17724e-07 Final line search alpha, max atom move = 1 9.17724e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.948 | 28.948 | 28.948 | 0.0 | 89.64 Neigh | 1.6968 | 1.6968 | 1.6968 | 0.0 | 5.25 Comm | 0.44935 | 0.44935 | 0.44935 | 0.0 | 1.39 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.00 Other | | 1.199 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 569935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569935 -409.36789 -409.36789 -274.32384 476.61126 57.10045 -1356.6832 -409.36789 0 570000 -409.37305 -409.37305 -31.534934 -109.7934 -28.15041 43.339005 -409.37305 0 570100 -409.37334 -409.37334 3.328716 1.6685557 1.9353908 6.3822016 -409.37334 0 570200 -409.37335 -409.37335 0.80117706 2.9097577 -1.7212527 1.2150262 -409.37335 0 570300 -409.37335 -409.37335 -0.14275589 0.61019103 -1.1274988 0.089040106 -409.37335 0 570400 -409.37335 -409.37335 -0.03397031 0.037383068 -0.036469105 -0.10282489 -409.37335 0 570500 -409.37335 -409.37335 -0.005653778 0.0055445118 -0.0069235399 -0.015582306 -409.37335 0 570600 -409.37335 -409.37335 2.9118919e-05 0.00029990617 0.0009161603 -0.0011287097 -409.37335 0 570700 -409.37335 -409.37335 5.4982013e-07 -1.6470072e-05 1.2555427e-05 5.5641056e-06 -409.37335 0 570800 -409.37335 -409.37335 3.4446873e-10 1.9183093e-08 -8.0878265e-08 6.2728578e-08 -409.37335 0 570884 -409.37335 -409.37335 5.3489215e-10 1.1201645e-10 3.6613123e-10 1.1265288e-09 -409.37335 0 Loop time of 46.1483 on 1 procs for 949 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 = -409.367894125 -409.373349348 -409.373349348 Force two-norm initial, final = 1.27971 2.78608e-12 Force max component initial, final = 1.15418 9.58575e-13 Final line search alpha, max atom move = 1 9.58575e-13 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.697 | 42.697 | 42.697 | 0.0 | 92.52 Neigh | 1.1999 | 1.1999 | 1.1999 | 0.0 | 2.60 Comm | 0.61454 | 0.61454 | 0.61454 | 0.0 | 1.33 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.05 Other | | 1.614 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 570884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570884 -409.50644 -409.50644 -252.18993 389.88808 96.196954 -1242.6548 -409.50644 0 570900 -409.51022 -409.51022 -153.63382 -317.33719 62.19303 -205.75731 -409.51022 0 571000 -409.51107 -409.51107 64.65465 33.822554 29.809699 130.3317 -409.51107 0 571100 -409.51114 -409.51114 1.6798335 2.1326625 -0.016150156 2.922988 -409.51114 0 571200 -409.51114 -409.51114 -0.071083792 -0.21566148 0.41713071 -0.41472061 -409.51114 0 571300 -409.51114 -409.51114 -0.019358576 -0.018791725 -0.010031715 -0.02925229 -409.51114 0 571400 -409.51114 -409.51114 9.3511372e-05 0.00070822444 -0.00027123475 -0.00015645557 -409.51114 0 571500 -409.51114 -409.51114 2.7677404e-06 -2.0983746e-05 3.276196e-05 -3.474993e-06 -409.51114 0 571600 -409.51114 -409.51114 -1.4283589e-09 -1.1628543e-07 8.3560409e-08 2.8439948e-08 -409.51114 0 571700 -409.51114 -409.51114 -4.4608747e-08 -2.2451876e-08 -4.7829499e-08 -6.3544865e-08 -409.51114 0 571756 -409.51114 -409.51114 1.0111097e-08 1.3877031e-08 1.1833958e-08 4.6223022e-09 -409.51114 0 Loop time of 42.9658 on 1 procs for 872 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 = -409.506440417 -409.511139701 -409.511139701 Force two-norm initial, final = 1.16297 1.70288e-11 Force max component initial, final = 1.05691 1.17974e-11 Final line search alpha, max atom move = 1 1.17974e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.581 | 39.581 | 39.581 | 0.0 | 92.12 Neigh | 1.3251 | 1.3251 | 1.3251 | 0.0 | 3.08 Comm | 0.65943 | 0.65943 | 0.65943 | 0.0 | 1.53 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.05 Modify | 0.022785 | 0.022785 | 0.022785 | 0.0 | 0.05 Other | | 1.356 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571756 -409.62491 -409.62491 -214.7984 258.68506 143.66103 -1046.7413 -409.62491 0 571800 -409.62817 -409.62817 -43.56512 11.516305 -29.168944 -113.04272 -409.62817 0 571900 -409.62831 -409.62831 9.9682811 11.99246 6.4780472 11.434337 -409.62831 0 572000 -409.62831 -409.62831 -0.3460542 0.061520739 -0.54114919 -0.55853415 -409.62831 0 572100 -409.62831 -409.62831 -0.18116715 0.12432 -0.49732771 -0.17049374 -409.62831 0 572200 -409.62831 -409.62831 -0.023669654 -0.0016729051 0.037739097 -0.10707516 -409.62831 0 572300 -409.62831 -409.62831 -0.011501533 -0.058708416 0.037533266 -0.01332945 -409.62831 0 572400 -409.62831 -409.62831 -0.00095702138 -0.0026204437 -0.001209052 0.00095843155 -409.62831 0 572500 -409.62831 -409.62831 1.0325326e-06 -3.3385955e-05 -9.6368906e-06 4.6120444e-05 -409.62831 0 572600 -409.62831 -409.62831 -7.9609405e-10 7.888392e-09 4.6969983e-09 -1.4973672e-08 -409.62831 0 572601 -409.62831 -409.62831 1.9542964e-07 2.1610571e-07 1.6114013e-07 2.0904309e-07 -409.62831 0 Loop time of 40.1237 on 1 procs for 845 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 = -409.62490822 -409.628314048 -409.628314048 Force two-norm initial, final = 0.97039 2.92477e-10 Force max component initial, final = 0.890089 1.83699e-10 Final line search alpha, max atom move = 1 1.83699e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.678 | 37.678 | 37.678 | 0.0 | 93.91 Neigh | 0.66834 | 0.66834 | 0.66834 | 0.0 | 1.67 Comm | 0.51809 | 0.51809 | 0.51809 | 0.0 | 1.29 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.05 Other | | 1.24 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572601 -409.714 -409.714 -162.60799 99.243992 198.17116 -785.23912 -409.714 0 572700 -409.7159 -409.7159 -5.0840648 -10.709046 5.8219837 -10.365133 -409.7159 0 572800 -409.71592 -409.71592 2.5174759 5.6404314 -1.1077048 3.0197012 -409.71592 0 572900 -409.71592 -409.71592 1.7359249 3.2095143 0.60776392 1.3904964 -409.71592 0 573000 -409.71592 -409.71592 0.06849599 -0.35675849 0.16337735 0.39886911 -409.71592 0 573100 -409.71592 -409.71592 0.0063274194 -0.00090753276 0.0085804064 0.011309385 -409.71592 0 573173 -409.71592 -409.71592 2.1172628e-08 2.2384791e-05 -6.1968554e-05 3.964728e-05 -409.71592 0 Loop time of 26.7229 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 = -409.713998395 -409.715924423 -409.715924423 Force two-norm initial, final = 0.727914 8.69367e-08 Force max component initial, final = 0.667602 5.26749e-08 Final line search alpha, max atom move = 1 5.26749e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.583 | 24.583 | 24.583 | 0.0 | 91.99 Neigh | 0.88509 | 0.88509 | 0.88509 | 0.0 | 3.31 Comm | 0.2634 | 0.2634 | 0.2634 | 0.0 | 0.99 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.01 Other | | 0.9898 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 573173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573173 -409.76678 -409.76678 -96.805239 -83.050166 252.36048 -459.72603 -409.76678 0 573200 -409.76739 -409.76739 1.1999966 10.787256 -11.600359 4.4130929 -409.76739 0 573300 -409.76747 -409.76747 -0.072994367 -1.4559513 -0.095944697 1.3329129 -409.76747 0 573400 -409.76747 -409.76747 0.17995601 0.26465706 0.61539401 -0.34018304 -409.76747 0 573500 -409.76747 -409.76747 0.13378035 0.20841439 0.069497974 0.12342868 -409.76747 0 573600 -409.76747 -409.76747 -1.5913426e-05 0.00031157982 0.00045415123 -0.00081347133 -409.76747 0 573700 -409.76747 -409.76747 -1.234618e-07 5.5247158e-06 -6.1086493e-06 2.135481e-07 -409.76747 0 573797 -409.76747 -409.76747 -2.9592296e-10 8.8076946e-09 -6.1189644e-09 -3.5764991e-09 -409.76747 0 Loop time of 28.4716 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.766778543 -409.767472492 -409.767472492 Force two-norm initial, final = 0.470268 2.62822e-11 Force max component initial, final = 0.390803 7.48686e-12 Final line search alpha, max atom move = 1 7.48686e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.632 | 26.632 | 26.632 | 0.0 | 93.54 Neigh | 0.358 | 0.358 | 0.358 | 0.0 | 1.26 Comm | 0.42211 | 0.42211 | 0.42211 | 0.0 | 1.48 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.08 Other | | 1.037 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 573797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573797 -409.78034 -409.78034 -25.696264 -266.80158 302.03761 -112.32482 -409.78034 0 573800 -409.78039 -409.78039 16.398002 52.706597 66.248818 -69.76141 -409.78039 0 573900 -409.78045 -409.78045 -2.5374164 -1.232875 -1.9017498 -4.4776243 -409.78045 0 574000 -409.78045 -409.78045 -1.8413127 -2.6131014 3.6204505 -6.5312872 -409.78045 0 574100 -409.78045 -409.78045 -0.22076659 -0.69057851 -0.3027861 0.33106485 -409.78045 0 574200 -409.78045 -409.78045 -0.043004472 -0.14673511 -0.050335952 0.068057651 -409.78045 0 574300 -409.78045 -409.78045 -0.00042200268 0.0037501008 0.02346736 -0.028483469 -409.78045 0 574358 -409.78045 -409.78045 -0.00088943942 -0.0069275628 0.0025888054 0.0016704391 -409.78045 0 Loop time of 25.6151 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 = -409.780342068 -409.780447408 -409.780447408 Force two-norm initial, final = 0.358094 6.52661e-06 Force max component initial, final = 0.256736 5.88924e-06 Final line search alpha, max atom move = 1 5.88924e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.129 | 24.129 | 24.129 | 0.0 | 94.20 Neigh | 0.32468 | 0.32468 | 0.32468 | 0.0 | 1.27 Comm | 0.36154 | 0.36154 | 0.36154 | 0.0 | 1.41 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.00 Other | | 0.7983 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 574358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574358 -409.75671 -409.75671 41.586517 -431.87747 341.0016 215.63542 -409.75671 0 574400 -409.75694 -409.75694 -6.3802244 -10.426949 -14.753717 6.0399931 -409.75694 0 574500 -409.75695 -409.75695 -3.3164038 -3.43259 -3.7856709 -2.7309505 -409.75695 0 574600 -409.75695 -409.75695 0.0050172923 0.17693561 -0.16055449 -0.0013292352 -409.75695 0 574700 -409.75695 -409.75695 -0.0014523229 0.0032376658 0.0010122947 -0.0086069293 -409.75695 0 574776 -409.75695 -409.75695 4.0231633e-05 2.8145853e-05 2.6437722e-05 6.6111323e-05 -409.75695 0 Loop time of 19.1003 on 1 procs for 418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756708941 -409.756951857 -409.756951857 Force two-norm initial, final = 0.506773 8.03946e-08 Force max component initial, final = 0.367094 5.61918e-08 Final line search alpha, max atom move = 1 5.61918e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.821 | 17.821 | 17.821 | 0.0 | 93.30 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 1.49 Comm | 0.22085 | 0.22085 | 0.22085 | 0.0 | 1.16 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.00 Other | | 0.7733 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 574776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574776 -409.70223 -409.70223 101.71773 -557.63279 361.91635 500.86962 -409.70223 0 574800 -409.70304 -409.70304 -8.7915543 -13.82524 4.5672194 -17.116642 -409.70304 0 574900 -409.70311 -409.70311 -2.0834861 -2.2826254 -2.7146267 -1.2532063 -409.70311 0 575000 -409.70311 -409.70311 -0.48118534 -0.28394937 -0.36479911 -0.79480754 -409.70311 0 575100 -409.70311 -409.70311 0.004484182 0.051959755 -0.010931284 -0.027575925 -409.70311 0 575200 -409.70311 -409.70311 -0.00015308079 -4.8414588e-05 -0.00047420513 6.3377347e-05 -409.70311 0 575300 -409.70311 -409.70311 -1.0348798e-07 5.9895402e-07 2.1628246e-07 -1.1257004e-06 -409.70311 0 575318 -409.70311 -409.70311 1.9105315e-07 3.912661e-07 7.507574e-07 -5.6886407e-07 -409.70311 0 Loop time of 24.9093 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 = -409.702231471 -409.703106323 -409.703106323 Force two-norm initial, final = 0.721716 2.15256e-09 Force max component initial, final = 0.474001 6.38076e-10 Final line search alpha, max atom move = 1 6.38076e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 92.86 Neigh | 0.55965 | 0.55965 | 0.55965 | 0.0 | 2.25 Comm | 0.37044 | 0.37044 | 0.37044 | 0.0 | 1.49 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.00 Other | | 0.8459 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 575318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575318 -409.62603 -409.62603 143.67965 -636.8664 363.78679 704.11855 -409.62603 0 575400 -409.62761 -409.62761 -5.2287826 -19.52571 7.3620448 -3.5226828 -409.62761 0 575500 -409.62763 -409.62763 1.7567897 0.22038439 4.356466 0.69351871 -409.62763 0 575600 -409.62763 -409.62763 -0.17752492 2.08402 0.53233035 -3.1489251 -409.62763 0 575700 -409.62763 -409.62763 -0.028867191 -0.033582102 -0.038787121 -0.014232351 -409.62763 0 575800 -409.62763 -409.62763 -0.014519712 -0.038156962 -0.022618582 0.017216408 -409.62763 0 575900 -409.62763 -409.62763 -8.5112168e-06 0.0016914647 0.00617967 -0.0078966683 -409.62763 0 576000 -409.62763 -409.62763 -0.018243423 -0.016312689 -0.019049336 -0.019368243 -409.62763 0 576100 -409.62763 -409.62763 0.00011107662 0.00017074413 0.000213317 -5.0831282e-05 -409.62763 0 576125 -409.62763 -409.62763 3.0858275e-06 2.0504481e-05 1.3915456e-05 -2.5162454e-05 -409.62763 0 Loop time of 37.255 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626030917 -409.627628971 -409.627628971 Force two-norm initial, final = 0.886856 3.65483e-08 Force max component initial, final = 0.598564 2.13877e-08 Final line search alpha, max atom move = 1 2.13877e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.884 | 34.884 | 34.884 | 0.0 | 93.64 Neigh | 0.58217 | 0.58217 | 0.58217 | 0.0 | 1.56 Comm | 0.42009 | 0.42009 | 0.42009 | 0.0 | 1.13 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 1.366 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 576125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576125 -409.538 -409.538 167.93908 -666.52733 351.01561 819.32896 -409.538 0 576200 -409.54004 -409.54004 3.0975394 2.8768026 9.1317045 -2.7158889 -409.54004 0 576300 -409.54008 -409.54008 0.21189968 -1.7912342 4.6401102 -2.2131769 -409.54008 0 576400 -409.54008 -409.54008 -0.47499708 -0.56486648 -1.0265722 0.16644744 -409.54008 0 576500 -409.54008 -409.54008 0.30923254 0.49033994 -0.040215962 0.47757363 -409.54008 0 576600 -409.54008 -409.54008 0.0042227029 -0.012254424 0.010812379 0.014110154 -409.54008 0 576700 -409.54008 -409.54008 3.611492e-06 -2.1909044e-06 5.7022047e-05 -4.3996667e-05 -409.54008 0 576800 -409.54008 -409.54008 2.9038639e-07 5.0750866e-06 -1.483623e-06 -2.7203044e-06 -409.54008 0 576900 -409.54008 -409.54008 2.1764419e-08 4.5599402e-08 1.7356408e-08 2.3374484e-09 -409.54008 0 577000 -409.54008 -409.54008 1.7136018e-09 -4.3428139e-10 3.092311e-09 2.4827759e-09 -409.54008 0 577068 -409.54008 -409.54008 -8.8923716e-10 -6.8248286e-10 7.1572535e-10 -2.700954e-09 -409.54008 0 Loop time of 43.1752 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.53799823 -409.540079013 -409.540079013 Force two-norm initial, final = 0.973958 4.12601e-12 Force max component initial, final = 0.696582 2.296e-12 Final line search alpha, max atom move = 1 2.296e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.363 | 40.363 | 40.363 | 0.0 | 93.49 Neigh | 0.65869 | 0.65869 | 0.65869 | 0.0 | 1.53 Comm | 0.66208 | 0.66208 | 0.66208 | 0.0 | 1.53 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.022565 | 0.022565 | 0.022565 | 0.0 | 0.05 Other | | 1.469 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577068 -409.4474 -409.4474 175.00422 -650.83364 320.88297 854.96334 -409.4474 0 577100 -409.44944 -409.44944 -26.377385 -36.813456 -14.386432 -27.932268 -409.44944 0 577200 -409.44958 -409.44958 -4.0447486 -12.240391 -3.9907024 4.0968473 -409.44958 0 577300 -409.44959 -409.44959 0.90955141 0.30105979 0.60014009 1.8274543 -409.44959 0 577400 -409.44959 -409.44959 0.44963994 1.1626847 0.19320488 -0.0069697636 -409.44959 0 577500 -409.44959 -409.44959 -0.15011898 -0.088823656 -0.21839713 -0.14313615 -409.44959 0 577600 -409.44959 -409.44959 -0.019336076 -0.036400655 -0.015102718 -0.0065048554 -409.44959 0 577700 -409.44959 -409.44959 -0.040922714 -0.027329878 -0.035303483 -0.060134781 -409.44959 0 577800 -409.44959 -409.44959 -0.0066579017 -0.0094451839 -0.0038810094 -0.0066475118 -409.44959 0 577900 -409.44959 -409.44959 -3.0436255e-06 1.2932703e-05 1.5306965e-05 -3.7370545e-05 -409.44959 0 578000 -409.44959 -409.44959 2.920299e-09 1.3025574e-09 1.0004978e-09 6.4578419e-09 -409.44959 0 578100 -409.44959 -409.44959 1.1256831e-08 1.9094443e-09 1.8188069e-08 1.367298e-08 -409.44959 0 578200 -409.44959 -409.44959 6.8879936e-09 1.0241952e-08 5.6301322e-09 4.7918966e-09 -409.44959 0 578235 -409.44959 -409.44959 -1.9138504e-09 -3.680369e-09 -1.0558896e-09 -1.0052926e-09 -409.44959 0 Loop time of 53.9137 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.447401109 -409.449586113 -409.449586113 Force two-norm initial, final = 0.982923 3.7925e-12 Force max component initial, final = 0.726976 3.13085e-12 Final line search alpha, max atom move = 1 3.13085e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.172 | 50.172 | 50.172 | 0.0 | 93.06 Neigh | 1.1596 | 1.1596 | 1.1596 | 0.0 | 2.15 Comm | 0.58437 | 0.58437 | 0.58437 | 0.0 | 1.08 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.023087 | 0.023087 | 0.023087 | 0.0 | 0.04 Other | | 1.974 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578235 -409.36208 -409.36208 166.56385 -592.18525 281.30795 810.56886 -409.36208 0 578300 -409.36397 -409.36397 49.741276 46.906164 4.4080544 97.90961 -409.36397 0 578400 -409.36401 -409.36401 2.3692607 3.0191712 6.2292339 -2.1406232 -409.36401 0 578500 -409.36401 -409.36401 -0.59736421 0.44331546 -0.86466574 -1.3707424 -409.36401 0 578600 -409.36401 -409.36401 0.011472867 -0.03782638 0.11978302 -0.047538037 -409.36401 0 578700 -409.36401 -409.36401 8.2630048e-06 3.6594235e-05 2.7223544e-05 -3.9028765e-05 -409.36401 0 578800 -409.36401 -409.36401 1.0642652e-07 7.8369073e-07 8.7393513e-07 -1.3383463e-06 -409.36401 0 578827 -409.36401 -409.36401 -3.3084669e-07 3.4177761e-07 1.8280719e-07 -1.5171249e-06 -409.36401 0 Loop time of 27.4256 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.362081036 -409.364008968 -409.364008968 Force two-norm initial, final = 0.914843 1.3438e-09 Force max component initial, final = 0.689325 1.29004e-09 Final line search alpha, max atom move = 1 1.29004e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.289 | 25.289 | 25.289 | 0.0 | 92.21 Neigh | 0.5652 | 0.5652 | 0.5652 | 0.0 | 2.06 Comm | 0.43843 | 0.43843 | 0.43843 | 0.0 | 1.60 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.00 Other | | 1.131 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 578827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578827 -409.2882 -409.2882 145.10897 -500.33375 228.69586 706.9648 -409.2882 0 578900 -409.28963 -409.28963 -7.3577064 -6.2202195 -10.781143 -5.0717573 -409.28963 0 579000 -409.28964 -409.28964 0.39777669 -0.12307173 2.2334333 -0.91703147 -409.28964 0 579100 -409.28964 -409.28964 0.74899681 0.5284272 0.23826319 1.4803 -409.28964 0 579200 -409.28964 -409.28964 -0.00024056326 -0.004349065 0.029757944 -0.026130569 -409.28964 0 579258 -409.28964 -409.28964 0.00080834992 0.00055546413 0.00092841578 0.00094116985 -409.28964 0 Loop time of 19.8983 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 = -409.288196084 -409.289639055 -409.289639055 Force two-norm initial, final = 0.786679 2.91278e-06 Force max component initial, final = 0.6013 8.00421e-07 Final line search alpha, max atom move = 1 8.00421e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 92.53 Neigh | 0.47903 | 0.47903 | 0.47903 | 0.0 | 2.41 Comm | 0.26526 | 0.26526 | 0.26526 | 0.0 | 1.33 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.11 Other | | 0.7213 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 579258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579258 -409.23032 -409.23032 115.1 -384.38527 172.0187 557.66657 -409.23032 0 579300 -409.23117 -409.23117 6.0084481 2.2021896 10.639969 5.1831856 -409.23117 0 579400 -409.23121 -409.23121 -3.2899998 -5.7105206 -5.2318662 1.0723874 -409.23121 0 579500 -409.23121 -409.23121 -0.4135818 0.94484047 1.9367539 -4.1223397 -409.23121 0 579600 -409.23121 -409.23121 -2.4663969 0.4974639 -4.0661267 -3.8305279 -409.23121 0 579700 -409.23121 -409.23121 -0.10155235 -1.714489 1.4719829 -0.06215101 -409.23121 0 579800 -409.23121 -409.23121 0.019290881 0.17278142 -0.045306561 -0.069602211 -409.23121 0 579900 -409.23121 -409.23121 -0.016132155 0.043593117 -0.047299972 -0.044689612 -409.23121 0 580000 -409.23121 -409.23121 -0.0008549025 -0.005148306 -0.009242666 0.011826265 -409.23121 0 580100 -409.23121 -409.23121 -6.1730712e-05 -0.00017711683 2.152588e-05 -2.9601185e-05 -409.23121 0 580200 -409.23121 -409.23121 -8.7130258e-09 4.6424666e-09 6.4726542e-11 -3.084627e-08 -409.23121 0 580262 -409.23121 -409.23121 1.5653067e-08 9.889791e-09 1.9107332e-08 1.7962079e-08 -409.23121 0 Loop time of 45.9161 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.230324391 -409.231212403 -409.231212403 Force two-norm initial, final = 0.614003 2.95233e-11 Force max component initial, final = 0.474375 1.62536e-11 Final line search alpha, max atom move = 1 1.62536e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.033 | 43.033 | 43.033 | 0.0 | 93.72 Neigh | 0.49573 | 0.49573 | 0.49573 | 0.0 | 1.08 Comm | 0.75213 | 0.75213 | 0.75213 | 0.0 | 1.64 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.018553 | 0.018553 | 0.018553 | 0.0 | 0.04 Other | | 1.616 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 580262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580262 -409.19163 -409.19163 76.491544 -253.99127 111.72254 371.74336 -409.19163 0 580300 -409.19201 -409.19201 21.012097 26.48383 -20.748175 57.300634 -409.19201 0 580400 -409.19203 -409.19203 -0.062209038 -2.0674797 3.1871917 -1.3063391 -409.19203 0 580500 -409.19203 -409.19203 1.1346751 0.68708429 0.86520069 1.8517404 -409.19203 0 580600 -409.19203 -409.19203 0.075873282 0.01727225 -0.83715863 1.0475062 -409.19203 0 580700 -409.19203 -409.19203 0.036745314 -0.010930198 0.074860915 0.046305224 -409.19203 0 580800 -409.19203 -409.19203 -0.0030939291 -0.0066289796 -0.0058137768 0.0031609692 -409.19203 0 580823 -409.19203 -409.19203 6.5152652e-05 -0.00054588603 4.3200791e-05 0.00069814319 -409.19203 0 Loop time of 25.5117 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 = -409.191627015 -409.192028306 -409.192028306 Force two-norm initial, final = 0.407957 7.93861e-07 Force max component initial, final = 0.316252 5.93899e-07 Final line search alpha, max atom move = 1 5.93899e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.881 | 23.881 | 23.881 | 0.0 | 93.61 Neigh | 0.30421 | 0.30421 | 0.30421 | 0.0 | 1.19 Comm | 0.35824 | 0.35824 | 0.35824 | 0.0 | 1.40 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.08 Other | | 0.946 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 580823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580823 -409.17401 -409.17401 37.249982 -113.57408 51.171074 174.15295 -409.17401 0 580900 -409.1741 -409.1741 0.11208021 -0.37032059 2.6235644 -1.9170032 -409.1741 0 581000 -409.1741 -409.1741 -0.28681815 -0.16166556 -0.84492408 0.14613518 -409.1741 0 581100 -409.1741 -409.1741 -0.0003709255 -0.12549949 -0.040207146 0.16459386 -409.1741 0 581200 -409.1741 -409.1741 0.02359758 -0.13318403 0.15040675 0.053570021 -409.1741 0 581300 -409.1741 -409.1741 0.0043758758 0.0071666578 0.00055736578 0.0054036038 -409.1741 0 581400 -409.1741 -409.1741 8.9068663e-06 -0.00010578731 -5.0171357e-05 0.00018267926 -409.1741 0 581500 -409.1741 -409.1741 2.9992971e-06 2.9689364e-06 3.4757673e-06 2.5531875e-06 -409.1741 0 581600 -409.1741 -409.1741 -2.767216e-07 -2.6127609e-07 -1.5169376e-07 -4.1719494e-07 -409.1741 0 581700 -409.1741 -409.1741 -4.2427967e-09 6.8646806e-09 -2.4985608e-09 -1.709451e-08 -409.1741 0 581800 -409.1741 -409.1741 2.9807383e-08 7.8598935e-08 -3.7301918e-09 1.4553405e-08 -409.1741 0 581860 -409.1741 -409.1741 9.9022875e-09 1.3767254e-08 5.696165e-09 1.0243444e-08 -409.1741 0 Loop time of 47.9134 on 1 procs for 1037 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 = -409.174012699 -409.174104719 -409.174104719 Force two-norm initial, final = 0.188716 1.60387e-11 Force max component initial, final = 0.148166 1.17139e-11 Final line search alpha, max atom move = 1 1.17139e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.425 | 45.425 | 45.425 | 0.0 | 94.81 Neigh | 0.14147 | 0.14147 | 0.14147 | 0.0 | 0.30 Comm | 0.66688 | 0.66688 | 0.66688 | 0.0 | 1.39 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0024245 | 0.0024245 | 0.0024245 | 0.0 | 0.01 Other | | 1.677 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 581860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581860 -409.17826 -409.17826 -8.8639578 27.427069 -11.993178 -42.025765 -409.17826 0 581900 -409.17828 -409.17828 -0.48753656 0.66942199 -4.955779 2.8237474 -409.17828 0 582000 -409.17828 -409.17828 0.52426091 -0.82694296 1.1805668 1.2191589 -409.17828 0 582100 -409.17828 -409.17828 -0.54553449 -1.3800894 -0.60352848 0.34701446 -409.17828 0 582200 -409.17828 -409.17828 -0.59522961 -0.45975759 0.11049036 -1.4364216 -409.17828 0 582300 -409.17828 -409.17828 -0.0022539005 -0.016132914 -0.0034045271 0.01277574 -409.17828 0 582380 -409.17828 -409.17828 -5.8065069e-05 -7.351049e-05 -9.0833518e-05 -9.8512007e-06 -409.17828 0 Loop time of 23.9937 on 1 procs for 520 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 = -409.178263343 -409.178277352 -409.178277352 Force two-norm initial, final = 0.0480357 2.485e-07 Force max component initial, final = 0.0357559 7.72819e-08 Final line search alpha, max atom move = 1 7.72819e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.567 | 22.567 | 22.567 | 0.0 | 94.06 Neigh | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.51 Comm | 0.44552 | 0.44552 | 0.44552 | 0.0 | 1.86 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.01 Other | | 0.857 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582380 -409.20416 -409.20416 -48.979511 169.11269 -71.884744 -244.16648 -409.20416 0 582400 -409.20432 -409.20432 10.785716 -4.1773876 -7.0758013 43.610336 -409.20432 0 582500 -409.20435 -409.20435 0.64827451 1.2843708 -0.052789931 0.71324262 -409.20435 0 582600 -409.20435 -409.20435 0.51598268 -1.1376653 1.6906366 0.9949768 -409.20435 0 582700 -409.20435 -409.20435 -0.29057371 -0.52634517 -0.17593109 -0.16944487 -409.20435 0 582800 -409.20435 -409.20435 0.0045054582 0.014269867 0.00071619878 -0.0014696912 -409.20435 0 582900 -409.20435 -409.20435 -3.2319283e-05 -0.00030172035 6.0456069e-05 0.00014430644 -409.20435 0 583000 -409.20435 -409.20435 -3.7467571e-06 -1.9839649e-06 -3.3660724e-06 -5.8902341e-06 -409.20435 0 583029 -409.20435 -409.20435 4.0005055e-07 2.0063429e-07 5.3986364e-08 9.45531e-07 -409.20435 0 Loop time of 31.1451 on 1 procs for 649 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 = -409.204164381 -409.204346156 -409.204346156 Force two-norm initial, final = 0.269002 8.94537e-10 Force max component initial, final = 0.207737 8.04487e-10 Final line search alpha, max atom move = 1 8.04487e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.183 | 29.183 | 29.183 | 0.0 | 93.70 Neigh | 0.42429 | 0.42429 | 0.42429 | 0.0 | 1.36 Comm | 0.46126 | 0.46126 | 0.46126 | 0.0 | 1.48 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.01 Other | | 1.075 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 583029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583029 -409.25048 -409.25048 -86.138604 303.49057 -130.02767 -431.87871 -409.25048 0 583100 -409.25102 -409.25102 0.48473233 -2.8480238 -0.1731717 4.4753925 -409.25102 0 583200 -409.25103 -409.25103 -0.26172979 -0.82199573 -1.5028316 1.539638 -409.25103 0 583300 -409.25104 -409.25104 -0.85213631 1.1742689 1.5527204 -5.2833982 -409.25104 0 583400 -409.25104 -409.25104 0.010054714 -0.0045476263 0.072893432 -0.038181665 -409.25104 0 583500 -409.25104 -409.25104 0.00051848722 -0.010846007 0.0051211294 0.0072803395 -409.25104 0 583581 -409.25104 -409.25104 0.0023373444 0.011803056 -0.0034875535 -0.0013034687 -409.25104 0 Loop time of 26.9983 on 1 procs for 552 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 = -409.250478373 -409.251035737 -409.251035737 Force two-norm initial, final = 0.477905 1.06497e-05 Force max component initial, final = 0.367427 1.00396e-05 Final line search alpha, max atom move = 1 1.00396e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.933 | 24.933 | 24.933 | 0.0 | 92.35 Neigh | 0.77049 | 0.77049 | 0.77049 | 0.0 | 2.85 Comm | 0.23265 | 0.23265 | 0.23265 | 0.0 | 0.86 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.00 Other | | 1.061 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583581 -409.31481 -409.31481 -122.80101 418.61518 -187.29053 -599.72768 -409.31481 0 583600 -409.31571 -409.31571 10.84178 -82.074444 12.233018 102.36677 -409.31571 0 583700 -409.31587 -409.31587 -0.61384712 -0.70196279 -0.88002394 -0.25955464 -409.31587 0 583800 -409.31588 -409.31588 2.8323651 3.9581404 2.440606 2.0983488 -409.31588 0 583900 -409.31588 -409.31588 0.3568668 0.61943902 -0.31319712 0.76435849 -409.31588 0 584000 -409.31588 -409.31588 0.040437933 -0.09042852 0.07551967 0.13622265 -409.31588 0 584100 -409.31588 -409.31588 -0.018859279 -0.021401384 -0.03012307 -0.0050533816 -409.31588 0 584200 -409.31588 -409.31588 -0.0023472297 -0.0027053613 -0.0073067422 0.0029704143 -409.31588 0 584300 -409.31588 -409.31588 3.8438158e-07 2.1121811e-07 -5.3231468e-07 1.4742413e-06 -409.31588 0 584400 -409.31588 -409.31588 1.8953589e-08 7.1971748e-09 3.8094384e-08 1.1569208e-08 -409.31588 0 584500 -409.31588 -409.31588 -6.0777041e-09 1.234136e-09 -7.3135179e-09 -1.215373e-08 -409.31588 0 584535 -409.31588 -409.31588 -5.4345142e-09 -2.1052943e-08 2.455046e-08 -1.9801059e-08 -409.31588 0 Loop time of 44.5637 on 1 procs for 954 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 = -409.314806597 -409.315877425 -409.315877425 Force two-norm initial, final = 0.663255 3.25234e-11 Force max component initial, final = 0.510189 2.0885e-11 Final line search alpha, max atom move = 1 2.0885e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.233 | 41.233 | 41.233 | 0.0 | 92.53 Neigh | 0.71748 | 0.71748 | 0.71748 | 0.0 | 1.61 Comm | 0.77694 | 0.77694 | 0.77694 | 0.0 | 1.74 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.02288 | 0.02288 | 0.02288 | 0.0 | 0.05 Other | | 1.812 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584535 -409.39348 -409.39348 -150.31518 516.30797 -239.438 -727.81549 -409.39348 0 584600 -409.39505 -409.39505 -48.324959 -41.35258 -51.12442 -52.497877 -409.39505 0 584700 -409.39508 -409.39508 0.70066356 0.95970128 2.0124134 -0.87012402 -409.39508 0 584800 -409.39508 -409.39508 0.87169146 1.1699964 0.81552854 0.62954942 -409.39508 0 584900 -409.39508 -409.39508 0.1373716 -0.7250496 -0.53595533 1.6731197 -409.39508 0 585000 -409.39508 -409.39508 0.00079414558 0.0028908238 -0.021756429 0.021248041 -409.39508 0 585100 -409.39508 -409.39508 2.4180943e-05 0.0038080823 -0.0056618438 0.0019263044 -409.39508 0 585200 -409.39508 -409.39508 0.00076053195 0.0047405449 -0.0062390582 0.0037801091 -409.39508 0 585300 -409.39508 -409.39508 0.00021154789 0.00037261901 5.0683402e-05 0.00021134126 -409.39508 0 585381 -409.39508 -409.39508 -3.3403436e-10 -5.3002496e-09 9.4432121e-09 -5.1450656e-09 -409.39508 0 Loop time of 39.1059 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.393478494 -409.39507749 -409.39507749 Force two-norm initial, final = 0.811155 1.63466e-11 Force max component initial, final = 0.619086 8.0325e-12 Final line search alpha, max atom move = 1 8.0325e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.376 | 36.376 | 36.376 | 0.0 | 93.02 Neigh | 0.81992 | 0.81992 | 0.81992 | 0.0 | 2.10 Comm | 0.62508 | 0.62508 | 0.62508 | 0.0 | 1.60 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.03854 | 0.03854 | 0.03854 | 0.0 | 0.10 Other | | 1.246 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 585381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585381 -409.48133 -409.48133 -161.62716 599.50863 -285.24998 -799.14011 -409.48133 0 585400 -409.48304 -409.48304 200.17905 119.61423 274.1747 206.74822 -409.48304 0 585500 -409.48331 -409.48331 -8.7688919 -7.0476598 -10.626648 -8.6323677 -409.48331 0 585600 -409.48332 -409.48332 -0.7974885 -1.0774246 -0.70321607 -0.61182484 -409.48332 0 585700 -409.48332 -409.48332 0.19440235 0.3025937 0.018706602 0.26190676 -409.48332 0 585800 -409.48332 -409.48332 -0.36497147 -0.64787684 -0.049596591 -0.39744098 -409.48332 0 585900 -409.48332 -409.48332 -0.0040829731 0.010330272 -0.015981353 -0.0065978376 -409.48332 0 586000 -409.48332 -409.48332 2.6226359e-05 -0.00091622484 0.0012430219 -0.00024811799 -409.48332 0 586100 -409.48332 -409.48332 1.1920412e-07 -1.1148134e-06 -9.7857407e-07 2.4509998e-06 -409.48332 0 586200 -409.48332 -409.48332 1.1168347e-08 2.7101408e-08 4.0627094e-10 5.9973627e-09 -409.48332 0 586295 -409.48332 -409.48332 -3.2890486e-09 -2.5572107e-09 -4.9395147e-09 -2.3704204e-09 -409.48332 0 Loop time of 41.8862 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 = -409.481331218 -409.483319273 -409.483319273 Force two-norm initial, final = 0.911223 6.26464e-12 Force max component initial, final = 0.679667 4.20116e-12 Final line search alpha, max atom move = 1 4.20116e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.798 | 38.798 | 38.798 | 0.0 | 92.63 Neigh | 0.80726 | 0.80726 | 0.80726 | 0.0 | 1.93 Comm | 0.64383 | 0.64383 | 0.64383 | 0.0 | 1.54 Output | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.05 Modify | 0.0021589 | 0.0021589 | 0.0021589 | 0.0 | 0.01 Other | | 1.614 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586295 -409.57157 -409.57157 -169.65853 632.36884 -321.20131 -820.14312 -409.57157 0 586300 -409.57295 -409.57295 -160.03365 -70.200748 -303.06369 -106.83651 -409.57295 0 586400 -409.57368 -409.57368 6.5087119 5.5285924 2.74118 11.256363 -409.57368 0 586500 -409.57369 -409.57369 -1.5513501 -1.25136 -2.6646255 -0.73806482 -409.57369 0 586600 -409.57369 -409.57369 -0.15400987 0.42793125 -0.42264073 -0.46732011 -409.57369 0 586700 -409.57369 -409.57369 0.0030674833 0.10591581 -0.10669757 0.009984202 -409.57369 0 586800 -409.57369 -409.57369 0.001233576 9.7775266e-05 0.0012564598 0.0023464929 -409.57369 0 586846 -409.57369 -409.57369 0.00011623047 0.000299271 -0.00066006026 0.00070948066 -409.57369 0 Loop time of 25.5588 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 = -409.571568967 -409.573690495 -409.573690495 Force two-norm initial, final = 0.949731 8.69568e-07 Force max component initial, final = 0.697434 6.03411e-07 Final line search alpha, max atom move = 1 6.03411e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.546 | 23.546 | 23.546 | 0.0 | 92.13 Neigh | 0.71072 | 0.71072 | 0.71072 | 0.0 | 2.78 Comm | 0.36193 | 0.36193 | 0.36193 | 0.0 | 1.42 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.06 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.01 Other | | 0.9221 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586846 -409.65588 -409.65588 -154.98071 635.57788 -345.82936 -754.69064 -409.65588 0 586900 -409.65766 -409.65766 62.648949 99.3092 35.781837 52.855811 -409.65766 0 587000 -409.65775 -409.65775 0.65949045 0.82395807 -0.87461955 2.0291328 -409.65775 0 587100 -409.65775 -409.65775 0.29440285 1.2792806 -1.1833333 0.78726129 -409.65775 0 587200 -409.65775 -409.65775 -0.68472293 -0.77685317 -0.61337692 -0.6639387 -409.65775 0 587300 -409.65775 -409.65775 -0.072543852 -0.035691048 -0.13059681 -0.051343702 -409.65775 0 587400 -409.65775 -409.65775 -0.00062423054 -0.0026945135 -0.00057144359 0.0013932655 -409.65775 0 587500 -409.65775 -409.65775 -0.00010095434 -0.00024035529 0.00061764424 -0.00068015197 -409.65775 0 587600 -409.65775 -409.65775 5.1575851e-07 1.2869557e-06 -1.7216408e-06 1.9819607e-06 -409.65775 0 587700 -409.65775 -409.65775 -3.0093464e-08 4.6817879e-08 -4.7717376e-08 -8.9380894e-08 -409.65775 0 587714 -409.65775 -409.65775 -3.301124e-08 -7.9719397e-08 -2.8150143e-08 8.8358189e-09 -409.65775 0 Loop time of 40.2859 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 = -409.655882051 -409.657754323 -409.657754323 Force two-norm initial, final = 0.913843 7.49613e-11 Force max component initial, final = 0.641683 6.77503e-11 Final line search alpha, max atom move = 1 6.77503e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.471 | 37.471 | 37.471 | 0.0 | 93.01 Neigh | 0.79408 | 0.79408 | 0.79408 | 0.0 | 1.97 Comm | 0.52687 | 0.52687 | 0.52687 | 0.0 | 1.31 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.06 Other | | 1.471 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 587714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587714 -409.72477 -409.72477 -126.36744 590.28174 -353.86404 -615.52003 -409.72477 0 587800 -409.72604 -409.72604 -27.65248 -30.658886 -46.085687 -6.2128672 -409.72604 0 587900 -409.72607 -409.72607 2.2878599 -1.2434102 -1.4297058 9.5366958 -409.72607 0 588000 -409.72607 -409.72607 0.81281343 0.30677048 2.8870447 -0.75537486 -409.72607 0 588100 -409.72607 -409.72607 0.15109116 0.13526737 0.19772916 0.12027694 -409.72607 0 588200 -409.72607 -409.72607 0.023449586 0.016838 0.034693837 0.01881692 -409.72607 0 588300 -409.72607 -409.72607 0.00036195407 0.00031070651 0.00061053969 0.00016461602 -409.72607 0 588302 -409.72607 -409.72607 -0.00037787313 0.001364967 -0.00078121713 -0.0017173692 -409.72607 0 Loop time of 27.5249 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 = -409.724773231 -409.726067707 -409.726067707 Force two-norm initial, final = 0.80385 1.99868e-06 Force max component initial, final = 0.523285 1.46019e-06 Final line search alpha, max atom move = 1 1.46019e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.233 | 25.233 | 25.233 | 0.0 | 91.67 Neigh | 0.86377 | 0.86377 | 0.86377 | 0.0 | 3.14 Comm | 0.40739 | 0.40739 | 0.40739 | 0.0 | 1.48 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.00 Other | | 1.019 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588302 -409.76861 -409.76861 -81.984126 498.87286 -349.60897 -395.21627 -409.76861 0 588400 -409.7692 -409.7692 1.3852428 -1.6567673 14.544462 -8.731966 -409.7692 0 588500 -409.7692 -409.7692 0.18891549 0.030553984 0.042794661 0.49339784 -409.7692 0 588600 -409.7692 -409.7692 -0.0011396169 -0.24667487 0.12531025 0.11794577 -409.7692 0 588700 -409.7692 -409.7692 -0.0045452839 -0.0069160952 -0.0015291639 -0.0051905925 -409.7692 0 588800 -409.7692 -409.7692 -6.712503e-07 -5.9011719e-07 -8.1053818e-07 -6.1309554e-07 -409.7692 0 588832 -409.7692 -409.7692 -2.6299197e-08 -3.8837768e-08 1.0369674e-07 -1.4375657e-07 -409.7692 0 Loop time of 24.3316 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.76860968 -409.769198507 -409.769198507 Force two-norm initial, final = 0.627353 1.5918e-10 Force max component initial, final = 0.424074 1.22212e-10 Final line search alpha, max atom move = 1 1.22212e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.693 | 22.693 | 22.693 | 0.0 | 93.27 Neigh | 0.42185 | 0.42185 | 0.42185 | 0.0 | 1.73 Comm | 0.34376 | 0.34376 | 0.34376 | 0.0 | 1.41 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.00 Other | | 0.8716 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 588832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588832 -409.77911 -409.77911 -17.430191 366.73352 -326.56243 -92.461655 -409.77911 0 588900 -409.77922 -409.77922 -4.8819152 -4.3840198 -2.6292472 -7.6324786 -409.77922 0 589000 -409.77922 -409.77922 -3.250028 2.9173579 -9.2816058 -3.3858362 -409.77922 0 589100 -409.77923 -409.77923 -0.40803064 -1.2477235 -0.76177113 0.78540272 -409.77923 0 589200 -409.77923 -409.77923 0.006551469 0.1578646 -0.2269898 0.088779604 -409.77923 0 589300 -409.77923 -409.77923 -0.027301078 -0.032612664 -0.021630056 -0.027660515 -409.77923 0 589312 -409.77923 -409.77923 0.0035980522 0.0038580167 0.012508765 -0.0055726251 -409.77923 0 Loop time of 21.8101 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779113683 -409.779226147 -409.779226147 Force two-norm initial, final = 0.426362 1.54323e-05 Force max component initial, final = 0.311727 1.06344e-05 Final line search alpha, max atom move = 1 1.06344e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.503 | 20.503 | 20.503 | 0.0 | 94.01 Neigh | 0.21901 | 0.21901 | 0.21901 | 0.0 | 1.00 Comm | 0.30354 | 0.30354 | 0.30354 | 0.0 | 1.39 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.00 Other | | 0.7834 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 589312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589312 -409.75121 -409.75121 51.358511 196.77756 -287.1606 244.45857 -409.75121 0 589400 -409.75145 -409.75145 -2.7561173 -2.2282101 -3.3819976 -2.6581443 -409.75145 0 589500 -409.75145 -409.75145 -0.063234851 0.2305366 -0.22830288 -0.19193827 -409.75145 0 589600 -409.75145 -409.75145 -0.017392197 -0.20860398 0.12166681 0.034760578 -409.75145 0 589700 -409.75145 -409.75145 -0.33543421 -0.6727085 -0.018557774 -0.31503635 -409.75145 0 589800 -409.75145 -409.75145 0.00074842936 -0.0014857524 0.0023931588 0.0013378817 -409.75145 0 589900 -409.75145 -409.75145 -1.3673237e-05 1.2565034e-05 -3.165173e-05 -2.1933014e-05 -409.75145 0 590000 -409.75145 -409.75145 -3.9563694e-06 -2.9371068e-06 -4.528519e-06 -4.4034825e-06 -409.75145 0 590100 -409.75145 -409.75145 -1.0616584e-08 -2.2164367e-07 -1.5277007e-08 2.0507092e-07 -409.75145 0 590146 -409.75145 -409.75145 5.2778507e-09 9.9939147e-09 1.2377015e-09 4.6019359e-09 -409.75145 0 Loop time of 38.0051 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.751205802 -409.751449641 -409.751449641 Force two-norm initial, final = 0.369489 1.4775e-11 Force max component initial, final = 0.244086 8.49433e-12 Final line search alpha, max atom move = 1 8.49433e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.846 | 35.846 | 35.846 | 0.0 | 94.32 Neigh | 0.31572 | 0.31572 | 0.31572 | 0.0 | 0.83 Comm | 0.56024 | 0.56024 | 0.56024 | 0.0 | 1.47 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.018192 | 0.018192 | 0.018192 | 0.0 | 0.05 Other | | 1.264 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590146 -409.68442 -409.68442 125.84345 13.588873 -238.74535 602.68684 -409.68442 0 590200 -409.6855 -409.6855 -9.9152833 -34.012238 28.29509 -24.028702 -409.6855 0 590300 -409.68555 -409.68555 -0.8651613 -0.92265267 -1.3750356 -0.29779562 -409.68555 0 590400 -409.68555 -409.68555 -1.417344 -2.4017421 -0.77879475 -1.071495 -409.68555 0 590500 -409.68555 -409.68555 -0.32381691 -0.33693083 -0.26731367 -0.36720622 -409.68555 0 590600 -409.68555 -409.68555 0.050218204 0.049010876 0.017709912 0.083933824 -409.68555 0 590700 -409.68555 -409.68555 0.00054327729 -0.0090900369 0.0019105685 0.0088093002 -409.68555 0 590800 -409.68555 -409.68555 0.00020990035 0.00075198539 0.0013227555 -0.0014450398 -409.68555 0 590841 -409.68555 -409.68555 -0.00043669055 0.0042591481 0.010922746 -0.016491966 -409.68555 0 Loop time of 32.3389 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 = -409.684416999 -409.685550755 -409.685550755 Force two-norm initial, final = 0.577697 1.81514e-05 Force max component initial, final = 0.512304 1.40172e-05 Final line search alpha, max atom move = 1 1.40172e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 29.697 | 29.697 | 0.0 | 91.83 Neigh | 0.89227 | 0.89227 | 0.89227 | 0.0 | 2.76 Comm | 0.5292 | 0.5292 | 0.5292 | 0.0 | 1.64 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 1.218 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 590841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590841 -409.58316 -409.58316 192.10502 -170.11095 -184.06648 930.49249 -409.58316 0 590900 -409.58567 -409.58567 -22.205319 -17.299594 -14.904662 -34.4117 -409.58567 0 591000 -409.58573 -409.58573 3.7876963 7.3835879 0.077639544 3.9018616 -409.58573 0 591100 -409.58574 -409.58574 -0.27703623 0.26840284 -2.5419521 1.4424406 -409.58574 0 591200 -409.58574 -409.58574 -4.9517308 -7.2474618 -3.8722688 -3.7354617 -409.58574 0 591300 -409.58574 -409.58574 -0.055037887 -0.083471703 0.34112486 -0.42276682 -409.58574 0 591400 -409.58574 -409.58574 0.0070845443 -0.029390055 0.085074426 -0.034430739 -409.58574 0 591500 -409.58574 -409.58574 6.293479e-05 0.00025489658 0.00012132473 -0.00018741694 -409.58574 0 591600 -409.58574 -409.58574 -3.8231791e-08 7.2248493e-07 -5.3807906e-07 -2.9910124e-07 -409.58574 0 591645 -409.58574 -409.58574 -1.6255512e-08 -4.0318697e-08 -2.3304714e-08 1.4856875e-08 -409.58574 0 Loop time of 37.1238 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583158462 -409.585736744 -409.585736744 Force two-norm initial, final = 0.860572 6.47029e-11 Force max component initial, final = 0.791027 3.4285e-11 Final line search alpha, max atom move = 1 3.4285e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.403 | 34.403 | 34.403 | 0.0 | 92.67 Neigh | 0.82268 | 0.82268 | 0.82268 | 0.0 | 2.22 Comm | 0.51548 | 0.51548 | 0.51548 | 0.0 | 1.39 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.01 Other | | 1.38 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 591645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591645 -409.45549 -409.45549 245.40876 -330.00845 -129.28454 1195.5193 -409.45549 0 591700 -409.45949 -409.45949 -6.6066316 17.351137 -34.363681 -2.8073504 -409.45949 0 591800 -409.45961 -409.45961 -0.085179633 0.34997049 0.2119991 -0.81750849 -409.45961 0 591900 -409.45962 -409.45962 0.018824219 0.085292482 -0.28481851 0.25599868 -409.45962 0 592000 -409.45962 -409.45962 0.052426348 0.062311517 0.06311992 0.031847606 -409.45962 0 592100 -409.45962 -409.45962 9.0846562e-06 5.9304141e-05 -8.9628213e-06 -2.3087351e-05 -409.45962 0 592106 -409.45962 -409.45962 5.505584e-05 -7.5290913e-05 6.7065902e-05 0.00017339253 -409.45962 0 Loop time of 21.7444 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.455487876 -409.459615734 -409.459615734 Force two-norm initial, final = 1.1122 2.9424e-07 Force max component initial, final = 1.01648 1.47398e-07 Final line search alpha, max atom move = 1 1.47398e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 90.46 Neigh | 1.0124 | 1.0124 | 1.0124 | 0.0 | 4.66 Comm | 0.38014 | 0.38014 | 0.38014 | 0.0 | 1.75 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.00 Other | | 0.6801 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 592106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592106 -409.31131 -409.31131 279.56847 -455.68905 -83.979262 1378.3737 -409.31131 0 592200 -409.31659 -409.31659 5.0236923 3.7212713 8.126989 3.2228167 -409.31659 0 592300 -409.31662 -409.31662 -0.41091482 -4.9313346 0.47104359 3.2275466 -409.31662 0 592400 -409.31663 -409.31663 0.72562638 0.88725791 0.72319059 0.56643065 -409.31663 0 592500 -409.31663 -409.31663 -0.01399748 -0.0082979721 -0.013777547 -0.019916921 -409.31663 0 592600 -409.31663 -409.31663 -7.1336471e-05 -0.00029503863 8.209631e-05 -1.0670919e-06 -409.31663 0 592700 -409.31663 -409.31663 -1.5484418e-07 -1.5532477e-06 2.1239157e-06 -1.0352006e-06 -409.31663 0 592800 -409.31663 -409.31663 -1.0077766e-08 -7.8179557e-09 -5.3041735e-09 -1.7111168e-08 -409.31663 0 592857 -409.31663 -409.31663 3.8477135e-09 2.5762772e-09 4.7041006e-09 4.2627628e-09 -409.31663 0 Loop time of 34.6828 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 = -409.311309295 -409.316627436 -409.316627436 Force two-norm initial, final = 1.29493 7.82317e-12 Force max component initial, final = 1.17219 4.00116e-12 Final line search alpha, max atom move = 1 4.00116e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.149 | 32.149 | 32.149 | 0.0 | 92.69 Neigh | 0.82489 | 0.82489 | 0.82489 | 0.0 | 2.38 Comm | 0.50963 | 0.50963 | 0.50963 | 0.0 | 1.47 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 1.197 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 592857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592857 -409.16057 -409.16057 294.76011 -535.38986 -46.716748 1466.3869 -409.16057 0 592900 -409.16608 -409.16608 21.409996 57.879316 37.809456 -31.458783 -409.16608 0 593000 -409.16643 -409.16643 -3.4129256 -7.9692902 1.9814018 -4.2508885 -409.16643 0 593100 -409.16643 -409.16643 -0.98483723 -0.81039597 -3.2962427 1.152127 -409.16643 0 593200 -409.16643 -409.16643 -0.15902403 0.67284093 -0.61868413 -0.5312289 -409.16643 0 593300 -409.16643 -409.16643 -0.0014180458 -0.0065144053 -0.00023859115 0.0024988592 -409.16643 0 593396 -409.16643 -409.16643 -0.00086362749 -0.0014139829 -0.00057641498 -0.00060048461 -409.16643 0 Loop time of 25.3447 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 = -409.160565571 -409.16643494 -409.16643494 Force two-norm initial, final = 1.38909 1.62665e-06 Force max component initial, final = 1.24732 1.20337e-06 Final line search alpha, max atom move = 1 1.20337e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.242 | 23.242 | 23.242 | 0.0 | 91.70 Neigh | 0.82257 | 0.82257 | 0.82257 | 0.0 | 3.25 Comm | 0.34571 | 0.34571 | 0.34571 | 0.0 | 1.36 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.9328 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593396 -409.11299 -409.11299 102.82221 -6.5107388 -195.16935 510.14671 -409.11299 0 593400 -409.11345 -409.11345 122.55855 1.746618 224.90594 141.0231 -409.11345 0 593500 -409.1137 -409.1137 0.15228129 -3.9342519 0.59145011 3.7996457 -409.1137 0 593600 -409.1137 -409.1137 -0.049456855 -0.83947261 0.74813531 -0.057033269 -409.1137 0 593700 -409.1137 -409.1137 -0.24274793 -0.47365148 0.051503533 -0.30609586 -409.1137 0 593800 -409.1137 -409.1137 0.067784703 0.12066458 0.065792144 0.016897386 -409.1137 0 593814 -409.1137 -409.1137 -0.0063528859 0.014129693 -0.0016516309 -0.03153672 -409.1137 0 Loop time of 19.5108 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.112990017 -409.113698674 -409.113698674 Force two-norm initial, final = 0.485263 3.10868e-05 Force max component initial, final = 0.434044 2.68304e-05 Final line search alpha, max atom move = 1 2.68304e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.997 | 17.997 | 17.997 | 0.0 | 92.24 Neigh | 0.60216 | 0.60216 | 0.60216 | 0.0 | 3.09 Comm | 0.22522 | 0.22522 | 0.22522 | 0.0 | 1.15 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.00 Other | | 0.685 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 593814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593814 -408.95313 -408.95313 306.28051 -563.32424 -54.923071 1537.0888 -408.95313 0 593900 -408.9593 -408.9593 14.693858 29.430629 14.45805 0.19289496 -408.9593 0 594000 -408.95932 -408.95932 -0.35467725 -0.70310005 -0.61610971 0.25517801 -408.95932 0 594100 -408.95933 -408.95933 -0.021460354 0.19623168 0.36599509 -0.62660784 -408.95933 0 594200 -408.95933 -408.95933 0.19944412 0.2399103 0.11093872 0.24748335 -408.95933 0 594275 -408.95933 -408.95933 -0.0014270215 0.0024797046 -0.0056867833 -0.0010739858 -408.95933 0 Loop time of 21.3892 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 = -408.953128013 -408.959325768 -408.959325768 Force two-norm initial, final = 1.45573 2.56615e-05 Force max component initial, final = 1.30791 6.00615e-06 Final line search alpha, max atom move = 1 6.00615e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 91.74 Neigh | 0.78193 | 0.78193 | 0.78193 | 0.0 | 3.66 Comm | 0.29558 | 0.29558 | 0.29558 | 0.0 | 1.38 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.00 Other | | 0.6875 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594275 -408.81013 -408.81013 287.70927 -555.80129 -30.64893 1449.578 -408.81013 0 594300 -408.81502 -408.81502 1.2622746 67.80141 14.19505 -78.209636 -408.81502 0 594400 -408.81551 -408.81551 -11.405694 -16.729433 9.6850308 -27.17268 -408.81551 0 594500 -408.81551 -408.81551 -0.68297626 -0.97407367 -0.15135942 -0.9234957 -408.81551 0 594600 -408.81551 -408.81551 -0.51978112 -0.46694329 -0.56955101 -0.52284905 -408.81551 0 594700 -408.81551 -408.81551 -1.1147571 0.10003167 -0.18631248 -3.2579904 -408.81551 0 594800 -408.81551 -408.81551 0.024638117 -0.044042713 0.15978074 -0.041823679 -408.81551 0 594900 -408.81551 -408.81551 0.0010194879 -0.0012585094 0.0020861938 0.0022307792 -408.81551 0 595000 -408.81551 -408.81551 -0.00012620697 -0.00013696753 -0.0002679822 2.6328824e-05 -408.81551 0 595074 -408.81551 -408.81551 -4.8474835e-08 -1.7599012e-07 1.4864084e-07 -1.1807522e-07 -408.81551 0 Loop time of 36.5376 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 = -408.810126183 -408.815511267 -408.815511267 Force two-norm initial, final = 1.37867 2.28578e-10 Force max component initial, final = 1.23378 1.49865e-10 Final line search alpha, max atom move = 1 1.49865e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 93.16 Neigh | 0.63652 | 0.63652 | 0.63652 | 0.0 | 1.74 Comm | 0.49978 | 0.49978 | 0.49978 | 0.0 | 1.37 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.06 Other | | 1.34 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595074 -408.68339 -408.68339 254.9571 -515.74617 -16.338065 1296.9555 -408.68339 0 595100 -408.68726 -408.68726 -111.09587 -361.89583 -108.38375 136.99199 -408.68726 0 595200 -408.68764 -408.68764 17.56241 5.892944 36.600877 10.19341 -408.68764 0 595300 -408.68765 -408.68765 1.4522156 2.1513486 2.1654746 0.039823721 -408.68765 0 595400 -408.68765 -408.68765 -0.028183239 -0.023240986 0.024851878 -0.08616061 -408.68765 0 595500 -408.68765 -408.68765 -0.031462732 0.046233866 -0.036448819 -0.10417324 -408.68765 0 595600 -408.68765 -408.68765 0.0010778901 -0.0010121684 0.0031825825 0.0010632562 -408.68765 0 595700 -408.68765 -408.68765 0.0027046481 0.010185902 -0.0037759376 0.0017039797 -408.68765 0 595800 -408.68765 -408.68765 -0.00026493798 0.00024193432 -0.0011518325 0.00011508424 -408.68765 0 595900 -408.68765 -408.68765 2.9491247e-09 1.1347837e-10 5.2518437e-09 3.482052e-09 -408.68765 0 595966 -408.68765 -408.68765 -7.8922766e-09 -1.7477593e-08 -3.8132656e-09 -2.3859714e-09 -408.68765 0 Loop time of 41.04 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.683390174 -408.687646693 -408.687646693 Force two-norm initial, final = 1.23857 1.81106e-11 Force max component initial, final = 1.10416 1.48862e-11 Final line search alpha, max atom move = 1 1.48862e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.319 | 38.319 | 38.319 | 0.0 | 93.37 Neigh | 0.66288 | 0.66288 | 0.66288 | 0.0 | 1.62 Comm | 0.56826 | 0.56826 | 0.56826 | 0.0 | 1.38 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.487 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595966 -408.57669 -408.57669 216.77772 -445.90141 -5.079882 1101.3145 -408.57669 0 596000 -408.57955 -408.57955 37.837587 114.63556 93.273185 -94.395984 -408.57955 0 596100 -408.57973 -408.57973 -0.91150683 -0.89582473 0.95249574 -2.7911915 -408.57973 0 596200 -408.57973 -408.57973 -0.58971066 1.2651725 -0.66975767 -2.3645468 -408.57973 0 596300 -408.57973 -408.57973 -0.36665513 -0.30008908 -1.3423798 0.54250354 -408.57973 0 596400 -408.57973 -408.57973 -0.079055887 -0.00055053684 -0.24239656 0.0057794312 -408.57973 0 596500 -408.57973 -408.57973 -0.065117196 -0.094049898 -0.043153118 -0.058148571 -408.57973 0 596600 -408.57973 -408.57973 -0.022679616 -0.013745655 -0.10111618 0.046822981 -408.57973 0 596700 -408.57973 -408.57973 0.0002953526 0.0022682018 -0.0018210913 0.00043894736 -408.57973 0 596800 -408.57973 -408.57973 2.0762154e-08 6.3834325e-07 8.611703e-08 -6.6217382e-07 -408.57973 0 596900 -408.57973 -408.57973 -8.0466549e-09 8.6529917e-10 1.9429706e-08 -4.4434969e-08 -408.57973 0 596919 -408.57973 -408.57973 1.0055503e-09 7.614438e-09 -1.359343e-09 -3.238444e-09 -408.57973 0 Loop time of 43.5507 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.576693131 -408.579728742 -408.579728742 Force two-norm initial, final = 1.05375 1.18489e-11 Force max component initial, final = 0.937828 6.48655e-12 Final line search alpha, max atom move = 1 6.48655e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.761 | 40.761 | 40.761 | 0.0 | 93.59 Neigh | 0.69318 | 0.69318 | 0.69318 | 0.0 | 1.59 Comm | 0.4961 | 0.4961 | 0.4961 | 0.0 | 1.14 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.00 Other | | 1.598 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 615.914 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 : 596919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596919 -408.49271 -408.49271 169.65722 -360.57688 0.12843457 869.42011 -408.49271 0 597000 -408.49458 -408.49458 -7.6062785 0.76935525 -23.410772 -0.17741897 -408.49458 0 597100 -408.4946 -408.4946 -0.084324688 0.8089496 -0.58778815 -0.4741355 -408.4946 0 597200 -408.4946 -408.4946 0.188898 0.15861175 0.19599426 0.212088 -408.4946 0 597300 -408.4946 -408.4946 -0.0026224704 0.020477465 -0.031320327 0.0029754507 -408.4946 0 597398 -408.4946 -408.4946 1.0392039e-05 3.0692917e-05 -1.0903632e-05 1.1386831e-05 -408.4946 0 Loop time of 22.3499 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 = -408.492713529 -408.494598843 -408.494598843 Force two-norm initial, final = 0.834535 3.37746e-08 Force max component initial, final = 0.740512 2.61499e-08 Final line search alpha, max atom move = 1 2.61499e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.521 | 20.521 | 20.521 | 0.0 | 91.82 Neigh | 0.71253 | 0.71253 | 0.71253 | 0.0 | 3.19 Comm | 0.28531 | 0.28531 | 0.28531 | 0.0 | 1.28 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.01 Other | | 0.8293 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71386 ave 71386 max 71386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71386 Ave neighs/atom = 615.397 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597398 -408.43323 -408.43323 123.88702 -254.4462 4.0663188 622.04095 -408.43323 0 597400 -408.43333 -408.43333 124.4222 212.85729 145.17689 15.232428 -408.43333 0 597500 -408.43419 -408.43419 5.5755527 -5.2191518 23.432043 -1.4862325 -408.43419 0 597600 -408.43419 -408.43419 0.068627619 0.11140202 -0.32688467 0.42136551 -408.43419 0 597700 -408.43419 -408.43419 0.0075183732 0.113234 0.20933411 -0.30001299 -408.43419 0 597800 -408.43419 -408.43419 0.011406737 0.0063800806 0.017792501 0.010047628 -408.43419 0 597900 -408.43419 -408.43419 -0.011693808 -0.016420223 -0.014780432 -0.0038807697 -408.43419 0 598000 -408.43419 -408.43419 -3.9989912e-05 0.00026193826 0.00010461745 -0.00048652544 -408.43419 0 598100 -408.43419 -408.43419 3.3534329e-05 -3.1874912e-05 5.2730314e-05 7.9747585e-05 -408.43419 0 598200 -408.43419 -408.43419 9.9705004e-09 -3.9399711e-08 2.8412582e-08 4.089863e-08 -408.43419 0 598284 -408.43419 -408.43419 1.0779718e-08 3.1843335e-09 6.3450945e-09 2.2809726e-08 -408.43419 0 Loop time of 40.4563 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 = -408.433230962 -408.434189962 -408.434189962 Force two-norm initial, final = 0.59574 2.44354e-11 Force max component initial, final = 0.529899 1.943e-11 Final line search alpha, max atom move = 1 1.943e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.926 | 37.926 | 37.926 | 0.0 | 93.75 Neigh | 0.40023 | 0.40023 | 0.40023 | 0.0 | 0.99 Comm | 0.61749 | 0.61749 | 0.61749 | 0.0 | 1.53 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.00 Other | | 1.51 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 615.224 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 : 598284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598284 -408.39937 -408.39937 70.884119 -145.34706 3.1034966 354.89592 -408.39937 0 598300 -408.39964 -408.39964 29.783733 0.83615142 38.707454 49.807595 -408.39964 0 598400 -408.39969 -408.39969 -1.4420903 -2.6180885 -0.092906504 -1.615276 -408.39969 0 598500 -408.39969 -408.39969 -1.2398101 -0.78379682 -1.3886936 -1.54694 -408.39969 0 598600 -408.39969 -408.39969 -0.28526258 -0.46204913 -0.24650054 -0.14723808 -408.39969 0 598700 -408.39969 -408.39969 0.027246773 0.035316152 0.099816959 -0.053392793 -408.39969 0 598800 -408.39969 -408.39969 -0.00031905357 0.0010013716 -0.00012152351 -0.0018370088 -408.39969 0 598861 -408.39969 -408.39969 1.8541652e-05 6.0688777e-05 -0.00013827066 0.00013320684 -408.39969 0 Loop time of 26.5391 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 = -408.399372615 -408.399694215 -408.399694215 Force two-norm initial, final = 0.340297 1.96476e-07 Force max component initial, final = 0.302362 1.17809e-07 Final line search alpha, max atom move = 1 1.17809e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.688 | 24.688 | 24.688 | 0.0 | 93.02 Neigh | 0.45013 | 0.45013 | 0.45013 | 0.0 | 1.70 Comm | 0.5575 | 0.5575 | 0.5575 | 0.0 | 2.10 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.01 Other | | 0.8418 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 598861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598861 -408.39172 -408.39172 18.313744 -30.972717 2.422575 83.491375 -408.39172 0 598900 -408.39175 -408.39175 1.7637768 -0.66867377 2.3268205 3.6331837 -408.39175 0 599000 -408.39175 -408.39175 0.081036053 0.32529245 0.33940871 -0.421593 -408.39175 0 599100 -408.39175 -408.39175 -0.011883945 -0.0097027541 0.047122905 -0.073071987 -408.39175 0 599118 -408.39175 -408.39175 0.042893302 0.10048994 0.065491706 -0.03730174 -408.39175 0 Loop time of 11.6612 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 = -408.391719312 -408.391750321 -408.391750321 Force two-norm initial, final = 0.0814001 0.000114812 Force max component initial, final = 0.0711375 8.56233e-05 Final line search alpha, max atom move = 1 8.56233e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.968 | 10.968 | 10.968 | 0.0 | 94.05 Neigh | 0.072634 | 0.072634 | 0.072634 | 0.0 | 0.62 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.28 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.4706 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 599118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599118 -408.4104 -408.4104 -35.828251 81.969193 -2.0535912 -187.40036 -408.4104 0 599200 -408.4105 -408.4105 0.88336296 2.5252708 1.6596061 -1.534788 -408.4105 0 599300 -408.4105 -408.4105 -0.68457177 -0.92259999 -0.0076372184 -1.1234781 -408.4105 0 599400 -408.4105 -408.4105 -0.0021257707 0.00062996783 0.009382627 -0.016389907 -408.4105 0 599435 -408.4105 -408.4105 0.0019881799 -0.0094821511 0.018505157 -0.0030584661 -408.4105 0 Loop time of 14.6439 on 1 procs for 317 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.41039652 -408.410499426 -408.410499426 Force two-norm initial, final = 0.182303 1.95304e-05 Force max component initial, final = 0.159674 1.57669e-05 Final line search alpha, max atom move = 1 1.57669e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.586 | 13.586 | 13.586 | 0.0 | 92.78 Neigh | 0.36113 | 0.36113 | 0.36113 | 0.0 | 2.47 Comm | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.00 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.02108 | 0.02108 | 0.02108 | 0.0 | 0.14 Other | | 0.5285 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 32 Dangerous builds = 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 : 599435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599435 -408.45506 -408.45506 -89.632356 188.53415 -3.4713247 -453.95989 -408.45506 0 599500 -408.45557 -408.45557 4.8694665 -25.609152 21.105845 19.111706 -408.45557 0 599600 -408.45559 -408.45559 1.2599255 -0.10221159 1.6874895 2.1944986 -408.45559 0 599700 -408.45559 -408.45559 -0.96320333 0.16881575 -0.43876305 -2.6196627 -408.45559 0 599800 -408.45559 -408.45559 -0.048463366 0.0016405263 0.51294983 -0.65998045 -408.45559 0 599900 -408.45559 -408.45559 -0.0075433735 -0.0087750149 -0.005979247 -0.0078758586 -408.45559 0 599971 -408.45559 -408.45559 1.2044261e-05 5.5150413e-06 8.5441415e-06 2.2073601e-05 -408.45559 0 Loop time of 24.7297 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 = -408.455059818 -408.455590484 -408.455590484 Force two-norm initial, final = 0.435786 2.74037e-08 Force max component initial, final = 0.386782 1.88078e-08 Final line search alpha, max atom move = 1 1.88078e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.685 | 22.685 | 22.685 | 0.0 | 91.73 Neigh | 0.64468 | 0.64468 | 0.64468 | 0.0 | 2.61 Comm | 0.42783 | 0.42783 | 0.42783 | 0.0 | 1.73 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.9706 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 56 Dangerous builds = 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 : 599971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599971 -408.5249 -408.5249 -138.17892 290.31124 -3.321704 -701.52629 -408.5249 0 600000 -408.52604 -408.52604 -14.363524 19.030261 -23.495982 -38.624849 -408.52604 0 600100 -408.52616 -408.52616 -9.2875333 -6.3219869 -17.547189 -3.993424 -408.52616 0 600200 -408.52617 -408.52617 -0.71762986 -0.69504403 -1.3972745 -0.060571058 -408.52617 0 600300 -408.52617 -408.52617 -1.1698286 -0.87069724 -1.4835793 -1.1552092 -408.52617 0 600400 -408.52617 -408.52617 -0.00077626038 -0.0029369428 -0.0027534625 0.0033616242 -408.52617 0 600500 -408.52617 -408.52617 -5.9421153e-06 3.3400297e-05 5.2881519e-05 -0.00010410816 -408.52617 0 600600 -408.52617 -408.52617 -5.9361113e-07 -2.823016e-06 -1.6780885e-06 2.7202711e-06 -408.52617 0 600700 -408.52617 -408.52617 2.0404964e-08 7.1191307e-08 2.5096551e-08 -3.5072964e-08 -408.52617 0 600755 -408.52617 -408.52617 -4.7340145e-09 -1.6704002e-09 -1.5599232e-08 3.0675884e-09 -408.52617 0 Loop time of 36.1481 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 = -408.52490274 -408.526174519 -408.526174519 Force two-norm initial, final = 0.672902 1.37258e-11 Force max component initial, final = 0.597659 1.32884e-11 Final line search alpha, max atom move = 1 1.32884e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.396 | 33.396 | 33.396 | 0.0 | 92.39 Neigh | 0.86339 | 0.86339 | 0.86339 | 0.0 | 2.39 Comm | 0.60708 | 0.60708 | 0.60708 | 0.0 | 1.68 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.06 Other | | 1.259 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 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 : 600755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600755 -408.61853 -408.61853 -183.56311 380.3803 0.4118719 -931.48151 -408.61853 0 600800 -408.62065 -408.62065 4.5370019 -29.513395 -2.8242559 45.948657 -408.62065 0 600900 -408.62079 -408.62079 0.030147421 -0.54597621 -0.27509554 0.91151401 -408.62079 0 601000 -408.62079 -408.62079 -0.60885583 0.6562293 0.25707347 -2.7398703 -408.62079 0 601100 -408.62079 -408.62079 -0.24732379 -1.3639092 -0.69958723 1.321525 -408.62079 0 601200 -408.62079 -408.62079 0.026562757 0.14160355 0.019153862 -0.081069142 -408.62079 0 601300 -408.62079 -408.62079 0.00095647931 0.0015865994 0.0013162718 -3.3433259e-05 -408.62079 0 601332 -408.62079 -408.62079 0.0002639342 0.00076671012 0.00046095728 -0.0004358648 -408.62079 0 Loop time of 26.9334 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 = -408.618526389 -408.620788652 -408.620788652 Force two-norm initial, final = 0.891689 1.1433e-06 Force max component initial, final = 0.793458 6.52885e-07 Final line search alpha, max atom move = 1 6.52885e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 91.43 Neigh | 0.88811 | 0.88811 | 0.88811 | 0.0 | 3.30 Comm | 0.37849 | 0.37849 | 0.37849 | 0.0 | 1.41 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.00 Other | | 1.04 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 601332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601332 -408.73383 -408.73383 -224.53055 450.49023 6.903086 -1130.985 -408.73383 0 601400 -408.73709 -408.73709 26.95737 49.579264 28.531546 2.7613003 -408.73709 0 601500 -408.73723 -408.73723 1.811241 1.2341915 3.7447017 0.45482995 -408.73723 0 601600 -408.73723 -408.73723 1.045456 1.6272432 1.5338848 -0.024759876 -408.73723 0 601700 -408.73723 -408.73723 0.10674533 0.020322985 0.19643651 0.10347649 -408.73723 0 601800 -408.73723 -408.73723 -0.0015598908 -0.0079703789 0.0010011602 0.0022895461 -408.73723 0 601900 -408.73723 -408.73723 -0.00024033162 -0.00012275569 -0.00049864324 -9.9595935e-05 -408.73723 0 602000 -408.73723 -408.73723 -2.1262722e-07 -5.6239704e-07 -2.161895e-06 2.0864103e-06 -408.73723 0 602100 -408.73723 -408.73723 3.2474704e-08 -3.264105e-08 4.6151004e-09 1.2545006e-07 -408.73723 0 602180 -408.73723 -408.73723 -2.1001593e-09 -4.3345307e-09 2.7446543e-09 -4.7106014e-09 -408.73723 0 Loop time of 38.8142 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 = -408.733832156 -408.737228289 -408.737228289 Force two-norm initial, final = 1.07933 7.91486e-12 Force max component initial, final = 0.963222 4.01231e-12 Final line search alpha, max atom move = 1 4.01231e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.007 | 36.007 | 36.007 | 0.0 | 92.77 Neigh | 0.75199 | 0.75199 | 0.75199 | 0.0 | 1.94 Comm | 0.52678 | 0.52678 | 0.52678 | 0.0 | 1.36 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.01 Other | | 1.526 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 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 : 602180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602180 -408.86766 -408.86766 -257.05867 498.08485 19.461366 -1288.7222 -408.86766 0 602200 -408.87141 -408.87141 14.102714 -53.190589 131.65404 -36.155312 -408.87141 0 602300 -408.87216 -408.87216 -11.513045 -2.553915 -22.415341 -9.569879 -408.87216 0 602400 -408.87219 -408.87219 -2.9368628 -2.0508585 -1.3918143 -5.3679156 -408.87219 0 602500 -408.87219 -408.87219 -0.67539587 0.72810453 -2.5259011 -0.22839105 -408.87219 0 602600 -408.87219 -408.87219 0.049630192 0.074728506 0.038765689 0.035396382 -408.87219 0 602700 -408.87219 -408.87219 -0.01431967 -0.021373478 -0.011976889 -0.0096086438 -408.87219 0 602800 -408.87219 -408.87219 0.00020324819 0.0016746663 -0.00024151323 -0.00082340846 -408.87219 0 602900 -408.87219 -408.87219 7.8874664e-08 4.8646545e-06 6.2255884e-06 -1.0853619e-05 -408.87219 0 603000 -408.87219 -408.87219 2.3772557e-08 1.8636621e-08 2.6331594e-08 2.6349456e-08 -408.87219 0 603100 -408.87219 -408.87219 -4.4292487e-10 -6.9030696e-09 -1.3627431e-09 6.937038e-09 -408.87219 0 603200 -408.87219 -408.87219 -3.4723437e-09 -7.6696901e-09 -9.6150194e-10 -1.7858391e-09 -408.87219 0 603211 -408.87219 -408.87219 3.4236178e-09 4.4037564e-09 6.1326401e-09 -2.6554321e-10 -408.87219 0 Loop time of 47.8301 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.867662532 -408.872193524 -408.872193524 Force two-norm initial, final = 1.22595 6.98982e-12 Force max component initial, final = 1.09732 5.2209e-12 Final line search alpha, max atom move = 1 5.2209e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.351 | 44.351 | 44.351 | 0.0 | 92.73 Neigh | 1.2227 | 1.2227 | 1.2227 | 0.0 | 2.56 Comm | 0.68482 | 0.68482 | 0.68482 | 0.0 | 1.43 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0024059 | 0.0024059 | 0.0024059 | 0.0 | 0.01 Other | | 1.569 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 603211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603211 -409.01568 -409.01568 -277.82691 525.79011 38.541409 -1397.8122 -409.01568 0 603300 -409.02102 -409.02102 34.500588 64.474742 -0.77207067 39.799093 -409.02102 0 603400 -409.02115 -409.02115 2.4168175 2.4370168 1.4682349 3.345201 -409.02115 0 603500 -409.02115 -409.02115 0.72205017 -0.20654908 0.55468032 1.8180193 -409.02115 0 603600 -409.02115 -409.02115 0.1844655 -0.067779371 0.0062970888 0.61487878 -409.02115 0 603700 -409.02115 -409.02115 -0.0011718696 -0.0016145808 -0.0003288101 -0.0015722179 -409.02115 0 603800 -409.02115 -409.02115 -5.7520791e-06 -3.1698404e-06 -7.8948579e-06 -6.1915392e-06 -409.02115 0 603802 -409.02115 -409.02115 -5.3167851e-05 -0.00010091254 -7.09075e-05 1.2316482e-05 -409.02115 0 Loop time of 27.8068 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 = -409.015675312 -409.021151515 -409.021151515 Force two-norm initial, final = 1.32647 1.14209e-07 Force max component initial, final = 1.1899 8.58587e-08 Final line search alpha, max atom move = 1 8.58587e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.25 | 25.25 | 25.25 | 0.0 | 90.81 Neigh | 1.0942 | 1.0942 | 1.0942 | 0.0 | 3.93 Comm | 0.44352 | 0.44352 | 0.44352 | 0.0 | 1.59 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.00 Other | | 1.017 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 603802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603802 -409.17197 -409.17197 -292.40113 515.00643 62.825154 -1455.035 -409.17197 0 603900 -409.17786 -409.17786 -49.068384 -51.147698 -122.50391 26.446457 -409.17786 0 604000 -409.17803 -409.17803 -1.8897786 -4.311113 9.1386598 -10.496882 -409.17803 0 604100 -409.17803 -409.17803 0.24512991 -0.28101206 0.70552697 0.31087482 -409.17803 0 604200 -409.17803 -409.17803 -0.079543938 -0.14539623 -0.35098892 0.25775334 -409.17803 0 604300 -409.17803 -409.17803 -0.0012903373 -0.0042439487 0.00058756167 -0.00021462491 -409.17803 0 604373 -409.17803 -409.17803 0.00040135634 -0.00023983668 0.00024150131 0.0012024044 -409.17803 0 Loop time of 27.3985 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.171968888 -409.178030037 -409.178030037 Force two-norm initial, final = 1.3726 1.40385e-06 Force max component initial, final = 1.23829 1.02348e-06 Final line search alpha, max atom move = 1 1.02348e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.495 | 24.495 | 24.495 | 0.0 | 89.40 Neigh | 1.6231 | 1.6231 | 1.6231 | 0.0 | 5.92 Comm | 0.35224 | 0.35224 | 0.35224 | 0.0 | 1.29 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.00 Other | | 0.9269 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 134 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 : 604373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604373 -409.32909 -409.32909 -290.33524 468.34591 97.283816 -1436.6355 -409.32909 0 604400 -409.33429 -409.33429 143.72673 255.02764 -47.161885 223.31443 -409.33429 0 604500 -409.33516 -409.33516 -3.2889065 -5.3931298 -2.9451519 -1.5284379 -409.33516 0 604600 -409.33516 -409.33516 0.018494699 -0.33361414 0.72372947 -0.33463124 -409.33516 0 604700 -409.33517 -409.33517 -0.32539259 -0.33442494 -0.47887725 -0.16287557 -409.33517 0 604800 -409.33517 -409.33517 -0.41052417 -0.55116483 -0.18542966 -0.49497803 -409.33517 0 604857 -409.33517 -409.33517 0.0054293246 0.015720429 -0.017993711 0.018561256 -409.33517 0 Loop time of 22.7557 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 = -409.329093425 -409.335165423 -409.335165423 Force two-norm initial, final = 1.34697 3.13035e-05 Force max component initial, final = 1.2223 1.57953e-05 Final line search alpha, max atom move = 1 1.57953e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.78 | 20.78 | 20.78 | 0.0 | 91.32 Neigh | 0.9628 | 0.9628 | 0.9628 | 0.0 | 4.23 Comm | 0.25514 | 0.25514 | 0.25514 | 0.0 | 1.12 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.00 Other | | 0.7561 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604857 -409.47813 -409.47813 -271.38145 382.56527 140.66763 -1337.3772 -409.47813 0 604900 -409.48325 -409.48325 89.266658 165.39362 20.538223 81.868127 -409.48325 0 605000 -409.48354 -409.48354 -1.6628135 -1.8994008 -4.2757389 1.1866991 -409.48354 0 605100 -409.48355 -409.48355 -0.12823304 -1.700846 2.8486315 -1.5324846 -409.48355 0 605200 -409.48355 -409.48355 -0.023386177 0.046312756 -0.031407648 -0.08506364 -409.48355 0 605300 -409.48355 -409.48355 0.00040344684 0.0014822042 -0.00089887495 0.00062701123 -409.48355 0 605400 -409.48355 -409.48355 1.4571887e-07 4.7600548e-07 8.7125296e-07 -9.1010183e-07 -409.48355 0 605500 -409.48355 -409.48355 -8.1153748e-09 2.1114023e-08 -1.1098359e-08 -3.4361788e-08 -409.48355 0 605553 -409.48355 -409.48355 5.2558153e-09 -4.1814214e-10 6.1794608e-09 1.0006127e-08 -409.48355 0 Loop time of 32.5421 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 = -409.478132131 -409.483546205 -409.483546205 Force two-norm initial, final = 1.24553 2.20314e-11 Force max component initial, final = 1.13755 8.51285e-12 Final line search alpha, max atom move = 1 8.51285e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.778 | 29.778 | 29.778 | 0.0 | 91.51 Neigh | 1.0569 | 1.0569 | 1.0569 | 0.0 | 3.25 Comm | 0.54779 | 0.54779 | 0.54779 | 0.0 | 1.68 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.00 Other | | 1.157 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71730 ave 71730 max 71730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71730 Ave neighs/atom = 618.362 Neighbor list builds = 90 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605553 -409.60928 -409.60928 -238.32473 252.57454 192.3187 -1159.8674 -409.60928 0 605600 -409.61318 -409.61318 16.830807 31.351629 3.7973081 15.343484 -409.61318 0 605700 -409.61343 -409.61343 -18.196548 -24.27261 -32.761852 2.4448185 -409.61343 0 605800 -409.61344 -409.61344 -0.71734889 -0.59930544 1.3522204 -2.9049616 -409.61344 0 605900 -409.61344 -409.61344 -0.49128649 -0.5678335 0.57669679 -1.4827228 -409.61344 0 606000 -409.61344 -409.61344 0.27445536 0.49219634 0.11601876 0.21515097 -409.61344 0 606072 -409.61344 -409.61344 0.0053847478 0.0077567423 0.0015886867 0.0068088145 -409.61344 0 Loop time of 24.6697 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 = -409.609277456 -409.613435557 -409.613435557 Force two-norm initial, final = 1.07275 9.50415e-06 Force max component initial, final = 0.986327 6.5937e-06 Final line search alpha, max atom move = 1 6.5937e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.344 | 22.344 | 22.344 | 0.0 | 90.57 Neigh | 1.0882 | 1.0882 | 1.0882 | 0.0 | 4.41 Comm | 0.27754 | 0.27754 | 0.27754 | 0.0 | 1.13 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.00 Other | | 0.9588 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 606072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606072 -409.71296 -409.71296 -190.34982 94.510849 248.3148 -913.87511 -409.71296 0 606100 -409.71532 -409.71532 49.542499 27.550347 11.968588 109.10856 -409.71532 0 606200 -409.71555 -409.71555 -2.6025709 -0.65642479 -3.6930072 -3.4582808 -409.71555 0 606300 -409.71556 -409.71556 0.55050608 0.67585557 -0.20326255 1.1789252 -409.71556 0 606400 -409.71556 -409.71556 -0.022612648 -0.1170902 0.010690315 0.038561935 -409.71556 0 606500 -409.71556 -409.71556 -0.011249097 -0.0040643052 -0.023591819 -0.0060911662 -409.71556 0 606600 -409.71556 -409.71556 -8.4523865e-05 -2.1222581e-05 -0.00023289767 5.4865809e-07 -409.71556 0 606700 -409.71556 -409.71556 -2.0937393e-05 -2.9376901e-05 -1.5002772e-05 -1.8432507e-05 -409.71556 0 606800 -409.71556 -409.71556 -1.229813e-06 -6.7731605e-07 -5.608978e-07 -2.4512252e-06 -409.71556 0 606900 -409.71556 -409.71556 -1.4413149e-08 -6.7668967e-09 -2.5616704e-08 -1.0855845e-08 -409.71556 0 606901 -409.71556 -409.71556 2.3816554e-08 7.6162716e-08 -1.2919708e-08 8.2066558e-09 -409.71556 0 Loop time of 38.8987 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712958018 -409.715559233 -409.715559233 Force two-norm initial, final = 0.848629 6.6366e-11 Force max component initial, final = 0.776985 6.47386e-11 Final line search alpha, max atom move = 1 6.47386e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.419 | 35.419 | 35.419 | 0.0 | 91.05 Neigh | 1.3759 | 1.3759 | 1.3759 | 0.0 | 3.54 Comm | 0.54764 | 0.54764 | 0.54764 | 0.0 | 1.41 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.038544 | 0.038544 | 0.038544 | 0.0 | 0.10 Other | | 1.517 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 120 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 : 606901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606901 -409.78159 -409.78159 -124.13786 -86.89647 307.7968 -593.31391 -409.78159 0 607000 -409.78273 -409.78273 14.105695 22.098463 11.577656 8.6409658 -409.78273 0 607100 -409.78274 -409.78274 -0.88776754 0.21396021 -3.1500423 0.27277943 -409.78274 0 607200 -409.78274 -409.78274 -0.082613769 -0.19683125 -0.93969523 0.88868517 -409.78274 0 607300 -409.78274 -409.78274 -0.036708391 -0.085198525 -0.20713618 0.18220953 -409.78274 0 607400 -409.78274 -409.78274 0.17630383 0.19575173 -0.065542957 0.39870272 -409.78274 0 607500 -409.78274 -409.78274 -0.033506672 -0.015890528 -0.051934687 -0.032694801 -409.78274 0 607600 -409.78274 -409.78274 2.4641537e-05 0.0013591626 -0.0026038598 0.0013186219 -409.78274 0 607662 -409.78274 -409.78274 -0.00042365775 -0.00048849538 -0.0004710655 -0.00031141237 -409.78274 0 Loop time of 35.1391 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.781590153 -409.782738255 -409.782738255 Force two-norm initial, final = 0.597622 9.24334e-07 Force max component initial, final = 0.504363 4.15228e-07 Final line search alpha, max atom move = 1 4.15228e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.623 | 32.623 | 32.623 | 0.0 | 92.84 Neigh | 0.68763 | 0.68763 | 0.68763 | 0.0 | 1.96 Comm | 0.55737 | 0.55737 | 0.55737 | 0.0 | 1.59 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.038301 | 0.038301 | 0.038301 | 0.0 | 0.11 Other | | 1.233 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 607662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607662 -409.81124 -409.81124 -56.673238 -273.43044 359.79589 -256.38516 -409.81124 0 607700 -409.8115 -409.8115 -0.31709043 8.0827174 -12.472067 3.4380787 -409.8115 0 607800 -409.81152 -409.81152 5.2488629 8.6135881 1.0067209 6.1262798 -409.81152 0 607900 -409.81152 -409.81152 1.6650812 1.8233695 0.3578381 2.8140362 -409.81152 0 608000 -409.81152 -409.81152 0.11857131 0.018919748 0.11092182 0.22587236 -409.81152 0 608100 -409.81152 -409.81152 -0.023321905 -0.052306049 0.35729389 -0.37495356 -409.81152 0 608200 -409.81152 -409.81152 -0.0040682364 -0.011584633 -0.0048487224 0.0042286462 -409.81152 0 608300 -409.81152 -409.81152 -4.9249907e-06 4.7824511e-05 0.00030013329 -0.00036273277 -409.81152 0 608343 -409.81152 -409.81152 -4.075142e-05 -3.339995e-05 -5.396916e-05 -3.4885149e-05 -409.81152 0 Loop time of 31.1462 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811244231 -409.811519347 -409.811519347 Force two-norm initial, final = 0.448243 6.17847e-08 Force max component initial, final = 0.305824 4.58629e-08 Final line search alpha, max atom move = 1 4.58629e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.092 | 29.092 | 29.092 | 0.0 | 93.41 Neigh | 0.40263 | 0.40263 | 0.40263 | 0.0 | 1.29 Comm | 0.53844 | 0.53844 | 0.53844 | 0.0 | 1.73 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.07 Other | | 1.091 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608343 -409.80288 -409.80288 14.211348 -439.33007 400.82616 81.137956 -409.80288 0 608400 -409.80301 -409.80301 0.12918493 3.7820633 -1.9030491 -1.4914595 -409.80301 0 608500 -409.80301 -409.80301 1.0383561 -0.20262161 5.2265239 -1.9088339 -409.80301 0 608600 -409.80301 -409.80301 0.044715939 0.0098101474 0.048454185 0.075883486 -409.80301 0 608700 -409.80301 -409.80301 0.00032234448 -0.0010004355 -0.0032488568 0.0052163257 -409.80301 0 608775 -409.80301 -409.80301 -7.7383451e-08 -3.6546005e-08 -6.07042e-08 -1.3490015e-07 -409.80301 0 Loop time of 19.7357 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.802880394 -409.803010226 -409.803010226 Force two-norm initial, final = 0.511333 1.0691e-09 Force max component initial, final = 0.373412 2.44698e-10 Final line search alpha, max atom move = 1 2.44698e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.555 | 18.555 | 18.555 | 0.0 | 94.02 Neigh | 0.21576 | 0.21576 | 0.21576 | 0.0 | 1.09 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 0.94 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.01 Other | | 0.7782 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 608775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608775 -409.76196 -409.76196 75.449048 -568.9696 422.35951 372.95723 -409.76196 0 608800 -409.76247 -409.76247 5.9553171 11.731144 1.8596627 4.275145 -409.76247 0 608900 -409.76252 -409.76252 -0.0057416323 -0.16012362 1.8504867 -1.707588 -409.76252 0 609000 -409.76252 -409.76252 0.17420119 -0.08836776 0.57347119 0.037500148 -409.76252 0 609100 -409.76252 -409.76252 0.085852698 0.20421818 0.21282254 -0.15948263 -409.76252 0 609191 -409.76252 -409.76252 0.0035644809 -0.0088329496 0.010652979 0.0088734132 -409.76252 0 Loop time of 19.1658 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 = -409.761955075 -409.762518246 -409.762518246 Force two-norm initial, final = 0.68912 1.40877e-05 Force max component initial, final = 0.483605 9.05302e-06 Final line search alpha, max atom move = 1 9.05302e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.804 | 17.804 | 17.804 | 0.0 | 92.89 Neigh | 0.37338 | 0.37338 | 0.37338 | 0.0 | 1.95 Comm | 0.37671 | 0.37671 | 0.37671 | 0.0 | 1.97 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.01 Other | | 0.6107 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609191 -409.69709 -409.69709 122.94429 -648.90949 425.00957 592.73278 -409.69709 0 609200 -409.69804 -409.69804 -53.338447 -33.066553 -83.765294 -43.183495 -409.69804 0 609300 -409.69829 -409.69829 7.7891577 5.9163714 6.2728139 11.178288 -409.69829 0 609400 -409.6983 -409.6983 0.52115913 0.0020070087 2.3513789 -0.78990857 -409.6983 0 609500 -409.6983 -409.6983 0.036221498 -0.71172582 0.086420626 0.73396969 -409.6983 0 609600 -409.6983 -409.6983 0.015683386 0.010021275 0.051433254 -0.014404372 -409.6983 0 609700 -409.6983 -409.6983 0.0014373373 -0.00050681099 0.0026890504 0.0021297725 -409.6983 0 609800 -409.6983 -409.6983 0.00087038945 0.00030190259 0.00070007695 0.0016091888 -409.6983 0 609900 -409.6983 -409.6983 -7.8436836e-07 -5.1559502e-05 2.9800773e-05 1.9405624e-05 -409.6983 0 609919 -409.6983 -409.6983 -7.1226546e-07 -8.16788e-08 3.2192592e-07 -2.3770435e-06 -409.6983 0 Loop time of 33.5851 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 = -409.697089418 -409.698297038 -409.698297038 Force two-norm initial, final = 0.846763 3.71723e-09 Force max component initial, final = 0.551583 2.0203e-09 Final line search alpha, max atom move = 1 2.0203e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.263 | 31.263 | 31.263 | 0.0 | 93.09 Neigh | 0.62055 | 0.62055 | 0.62055 | 0.0 | 1.85 Comm | 0.41962 | 0.41962 | 0.41962 | 0.0 | 1.25 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.00 Other | | 1.28 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 609919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609919 -409.61815 -409.61815 150.25442 -682.31099 403.94533 729.12894 -409.61815 0 610000 -409.61982 -409.61982 22.922714 2.7813439 29.636562 36.350235 -409.61982 0 610100 -409.61985 -409.61985 1.8959307 1.4660568 -3.7421006 7.9638359 -409.61985 0 610200 -409.61986 -409.61986 2.9115361 3.7747341 -0.61275727 5.5726313 -409.61986 0 610300 -409.61986 -409.61986 0.16670011 0.034260256 0.16180801 0.30403207 -409.61986 0 610400 -409.61986 -409.61986 0.0020745897 0.0037986367 0.0097636567 -0.0073385245 -409.61986 0 610456 -409.61986 -409.61986 0.00048870465 0.00082295452 0.00047652942 0.00016663001 -409.61986 0 Loop time of 25.9824 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 = -409.618151784 -409.619857771 -409.619857771 Force two-norm initial, final = 0.93851 9.34732e-07 Force max component initial, final = 0.61983 6.99918e-07 Final line search alpha, max atom move = 1 6.99918e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.052 | 23.052 | 23.052 | 0.0 | 88.72 Neigh | 1.573 | 1.573 | 1.573 | 0.0 | 6.05 Comm | 0.40691 | 0.40691 | 0.40691 | 0.0 | 1.57 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.08 Other | | 0.9285 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 610456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610456 -409.53459 -409.53459 161.07337 -665.90025 368.40381 780.71655 -409.53459 0 610500 -409.5364 -409.5364 -8.739083 4.4907717 -9.2776754 -21.430345 -409.5364 0 610600 -409.53647 -409.53647 1.4154465 1.5161442 2.7057749 0.024420588 -409.53647 0 610700 -409.53647 -409.53647 0.010488739 -0.076719981 -0.46992056 0.57810676 -409.53647 0 610800 -409.53647 -409.53647 0.0082474389 0.015592974 -0.0400237 0.049173042 -409.53647 0 610900 -409.53647 -409.53647 1.8166111e-05 -0.00021669448 0.00027334879 -2.1559868e-06 -409.53647 0 611000 -409.53647 -409.53647 2.0230452e-07 -8.6314764e-07 1.6351131e-07 1.3065499e-06 -409.53647 0 611070 -409.53647 -409.53647 4.7838976e-09 1.9189658e-10 3.2102169e-09 1.0949579e-08 -409.53647 0 Loop time of 28.443 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 = -409.534587075 -409.536466293 -409.536466293 Force two-norm initial, final = 0.952367 1.59862e-11 Force max component initial, final = 0.663762 9.30809e-12 Final line search alpha, max atom move = 1 9.30809e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.647 | 26.647 | 26.647 | 0.0 | 93.68 Neigh | 0.61377 | 0.61377 | 0.61377 | 0.0 | 2.16 Comm | 0.31883 | 0.31883 | 0.31883 | 0.0 | 1.12 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.00 Other | | 0.8619 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 611070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611070 -409.45458 -409.45458 155.48302 -606.62131 320.49398 752.57641 -409.45458 0 611100 -409.45617 -409.45617 -23.911862 -41.826135 -22.496648 -7.4128023 -409.45617 0 611200 -409.45628 -409.45628 -0.24269278 0.31870728 -1.3254282 0.27864262 -409.45628 0 611300 -409.45629 -409.45629 0.045418045 0.32534895 -0.15184376 -0.037251052 -409.45629 0 611400 -409.45629 -409.45629 0.016038146 0.018386755 0.019606837 0.010120845 -409.45629 0 611406 -409.45629 -409.45629 0.0041914302 0.014496889 -0.009191338 0.0072687401 -409.45629 0 Loop time of 15.6934 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 = -409.454579 -409.456285064 -409.456285064 Force two-norm initial, final = 0.891078 2.21575e-05 Force max component initial, final = 0.63992 1.23318e-05 Final line search alpha, max atom move = 1 1.23318e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.321 | 14.321 | 14.321 | 0.0 | 91.25 Neigh | 0.49174 | 0.49174 | 0.49174 | 0.0 | 3.13 Comm | 0.27581 | 0.27581 | 0.27581 | 0.0 | 1.76 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Other | | 0.604 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 611406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611406 -409.38459 -409.38459 136.8831 -512.62992 261.54714 661.73208 -409.38459 0 611500 -409.38588 -409.38588 -10.922001 -28.257341 -8.3603685 3.8517065 -409.38588 0 611600 -409.38588 -409.38588 -1.1432601 -1.7631346 -2.2097797 0.54313409 -409.38588 0 611700 -409.38588 -409.38588 0.01997418 1.0410963 -1.5703008 0.58912704 -409.38588 0 611800 -409.38588 -409.38588 0.0064728114 -0.041832278 0.15860002 -0.097349304 -409.38588 0 611900 -409.38588 -409.38588 0.0012135169 0.035119028 -0.0087229807 -0.022755497 -409.38588 0 612000 -409.38588 -409.38588 6.02225e-05 -8.1313579e-05 0.0017500784 -0.0014880973 -409.38588 0 612100 -409.38588 -409.38588 0.00075637857 0.0010851646 0.00048027858 0.00070369251 -409.38588 0 612200 -409.38588 -409.38588 -2.3505286e-08 -6.6484305e-08 1.5638913e-08 -1.9670467e-08 -409.38588 0 612300 -409.38588 -409.38588 -1.7971706e-09 -1.3078653e-08 -1.1118213e-08 1.8805354e-08 -409.38588 0 612376 -409.38588 -409.38588 -9.066708e-10 1.5044259e-10 -3.260883e-09 3.9042801e-10 -409.38588 0 Loop time of 44.5816 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.384585146 -409.385883917 -409.385883917 Force two-norm initial, final = 0.768234 4.04226e-12 Force max component initial, final = 0.562745 2.77304e-12 Final line search alpha, max atom move = 1 2.77304e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.52 | 41.52 | 41.52 | 0.0 | 93.13 Neigh | 0.67904 | 0.67904 | 0.67904 | 0.0 | 1.52 Comm | 0.73895 | 0.73895 | 0.73895 | 0.0 | 1.66 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.01 Other | | 1.641 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612376 -409.32947 -409.32947 110.33381 -391.51559 197.25235 525.26467 -409.32947 0 612400 -409.33021 -409.33021 -10.619182 10.274673 -30.017634 -12.114583 -409.33021 0 612500 -409.33028 -409.33028 0.27304986 1.5781 0.10087258 -0.85982298 -409.33028 0 612600 -409.33028 -409.33028 -0.4002299 -1.1135357 -0.95689746 0.86974346 -409.33028 0 612700 -409.33028 -409.33028 -0.87692595 -1.656947 -0.28443197 -0.68939887 -409.33028 0 612800 -409.33028 -409.33028 0.075676265 -0.041411594 0.26024122 0.0081991657 -409.33028 0 612900 -409.33028 -409.33028 0.0018794065 0.00055406584 0.0029966868 0.0020874668 -409.33028 0 612907 -409.33028 -409.33028 -0.0083677686 -0.01310145 -0.0005986363 -0.01140322 -409.33028 0 Loop time of 24.5818 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 = -409.329470584 -409.33027785 -409.33027785 Force two-norm initial, final = 0.599822 1.70371e-05 Force max component initial, final = 0.446742 1.11458e-05 Final line search alpha, max atom move = 1 1.11458e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.874 | 22.874 | 22.874 | 0.0 | 93.05 Neigh | 0.45898 | 0.45898 | 0.45898 | 0.0 | 1.87 Comm | 0.31668 | 0.31668 | 0.31668 | 0.0 | 1.29 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.01 Other | | 0.9306 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 612907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612907 -409.2926 -409.2926 72.245175 -259.83777 126.726 349.8473 -409.2926 0 613000 -409.29297 -409.29297 6.8361994 9.4629941 4.0029304 7.0426736 -409.29297 0 613100 -409.29297 -409.29297 0.24612097 0.15712424 -0.35512562 0.9363643 -409.29297 0 613200 -409.29297 -409.29297 -0.12359516 -0.087658298 -0.37864653 0.095519346 -409.29297 0 613300 -409.29297 -409.29297 0.0042005053 -0.0017342892 0.0064384496 0.0078973555 -409.29297 0 613400 -409.29297 -409.29297 7.0556965e-08 -3.638891e-07 -1.4763414e-06 2.0519014e-06 -409.29297 0 613441 -409.29297 -409.29297 9.03198e-12 4.3357453e-09 4.2874811e-09 -8.5961304e-09 -409.29297 0 Loop time of 24.5234 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 = -409.292602181 -409.292966872 -409.292966872 Force two-norm initial, final = 0.398248 1.27158e-11 Force max component initial, final = 0.297575 7.3114e-12 Final line search alpha, max atom move = 1 7.3114e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.09 | 23.09 | 23.09 | 0.0 | 94.15 Neigh | 0.3208 | 0.3208 | 0.3208 | 0.0 | 1.31 Comm | 0.26221 | 0.26221 | 0.26221 | 0.0 | 1.07 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.849 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 613441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613441 -409.27603 -409.27603 34.364126 -115.13878 56.313611 161.91755 -409.27603 0 613500 -409.27611 -409.27611 -0.95780209 -0.4514219 -2.759061 0.33707662 -409.27611 0 613600 -409.27611 -409.27611 -0.61674239 1.0388445 -1.6789923 -1.2100793 -409.27611 0 613700 -409.27611 -409.27611 -0.082569263 -0.035487053 -0.15429496 -0.057925774 -409.27611 0 613800 -409.27611 -409.27611 -0.00017732538 0.00012907243 0.00010162968 -0.00076267824 -409.27611 0 613863 -409.27611 -409.27611 5.3529255e-08 9.7772894e-07 -1.2754717e-06 4.5833055e-07 -409.27611 0 Loop time of 19.1591 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 = -409.276025123 -409.276106885 -409.276106885 Force two-norm initial, final = 0.181635 2.3099e-09 Force max component initial, final = 0.137733 1.08497e-09 Final line search alpha, max atom move = 1 1.08497e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.104 | 18.104 | 18.104 | 0.0 | 94.49 Neigh | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.74 Comm | 0.21159 | 0.21159 | 0.21159 | 0.0 | 1.10 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.01 Other | | 0.701 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 613863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613863 -409.28056 -409.28056 -9.3310123 31.37131 -15.208858 -44.15549 -409.28056 0 613900 -409.28057 -409.28057 -3.5803875 -9.4591654 -3.1726547 1.8906574 -409.28057 0 614000 -409.28057 -409.28057 -2.0388483 -3.0939465 -1.6882649 -1.3343334 -409.28057 0 614100 -409.28057 -409.28057 -0.50460869 -1.0588226 0.63696317 -1.0919666 -409.28057 0 614200 -409.28057 -409.28057 -0.50280133 0.38531504 -0.21331139 -1.6804076 -409.28057 0 614300 -409.28057 -409.28057 0.10604052 0.040862511 0.16047336 0.11678569 -409.28057 0 614308 -409.28057 -409.28057 0.031601734 0.014190909 0.078945879 0.001668414 -409.28057 0 Loop time of 20.1746 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 = -409.280555018 -409.280568992 -409.280568992 Force two-norm initial, final = 0.0516345 8.64308e-05 Force max component initial, final = 0.0375615 6.71563e-05 Final line search alpha, max atom move = 1 6.71563e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 94.42 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.54 Comm | 0.32378 | 0.32378 | 0.32378 | 0.0 | 1.60 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.6919 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614308 -409.30595 -409.30595 -47.755221 176.99111 -83.725921 -236.53085 -409.30595 0 614400 -409.30612 -409.30612 -4.7556803 -5.0535188 -9.4689154 0.25539336 -409.30612 0 614500 -409.30613 -409.30613 0.1056573 0.55931987 -0.75187712 0.50952916 -409.30613 0 614600 -409.30613 -409.30613 0.042817078 0.051145177 0.040134219 0.037171838 -409.30613 0 614676 -409.30613 -409.30613 -0.01812712 -0.025589655 -0.029608373 0.00081666921 -409.30613 0 Loop time of 16.9847 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.305951271 -409.306125806 -409.306125806 Force two-norm initial, final = 0.269718 3.58151e-05 Force max component initial, final = 0.201207 2.51866e-05 Final line search alpha, max atom move = 1 2.51866e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 93.44 Neigh | 0.30388 | 0.30388 | 0.30388 | 0.0 | 1.79 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.94 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.01 Other | | 0.6492 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614676 -409.35084 -409.35084 -83.799253 315.57825 -151.81751 -415.1585 -409.35084 0 614700 -409.3513 -409.3513 -22.81655 -113.02314 -59.840659 104.41415 -409.3513 0 614800 -409.35136 -409.35136 2.1100906 2.1812922 0.068931787 4.0800478 -409.35136 0 614900 -409.35136 -409.35136 -1.1625933 -0.84822612 0.67667555 -3.3162292 -409.35136 0 615000 -409.35136 -409.35136 0.44009185 0.78526348 1.0402829 -0.50527085 -409.35136 0 615100 -409.35136 -409.35136 -0.0053274167 0.030670416 -0.0087306674 -0.037921999 -409.35136 0 615200 -409.35136 -409.35136 -0.0023320143 -0.0065075303 -0.0021048045 0.0016162921 -409.35136 0 615300 -409.35136 -409.35136 -1.4530582e-05 -1.9959209e-05 -7.1182934e-07 -2.2920707e-05 -409.35136 0 615400 -409.35136 -409.35136 3.014497e-07 5.1928019e-07 5.7513802e-07 -1.9006912e-07 -409.35136 0 615500 -409.35136 -409.35136 -7.2137406e-08 -1.1765542e-07 -1.2374707e-10 -9.8633056e-08 -409.35136 0 615546 -409.35136 -409.35136 -9.0204355e-09 -9.8608727e-09 -5.2064938e-09 -1.199394e-08 -409.35136 0 Loop time of 40.004 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 = -409.350838949 -409.351364314 -409.351364314 Force two-norm initial, final = 0.47635 1.58634e-11 Force max component initial, final = 0.353143 1.02029e-11 Final line search alpha, max atom move = 1 1.02029e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.442 | 37.442 | 37.442 | 0.0 | 93.60 Neigh | 0.40537 | 0.40537 | 0.40537 | 0.0 | 1.01 Comm | 0.55218 | 0.55218 | 0.55218 | 0.0 | 1.38 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.05 Modify | 0.0025537 | 0.0025537 | 0.0025537 | 0.0 | 0.01 Other | | 1.581 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 615546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615546 -409.4126 -409.4126 -117.40242 434.1239 -216.87579 -569.45536 -409.4126 0 615600 -409.41355 -409.41355 -12.253549 -24.469036 -6.2306454 -6.0609662 -409.41355 0 615700 -409.41359 -409.41359 -0.2266605 -1.6273578 -1.4712767 2.4186531 -409.41359 0 615800 -409.41359 -409.41359 -1.19585 -0.49255211 -1.135302 -1.959696 -409.41359 0 615900 -409.41359 -409.41359 -0.074133723 -0.056726396 -0.029960065 -0.13571471 -409.41359 0 616000 -409.41359 -409.41359 0.0044128034 -0.00028262534 -0.0026394348 0.01616047 -409.41359 0 616100 -409.41359 -409.41359 0.00107854 0.0039898594 -0.00090640872 0.0001521694 -409.41359 0 616200 -409.41359 -409.41359 1.793779e-06 3.3568785e-06 -7.1313276e-06 9.1557862e-06 -409.41359 0 616300 -409.41359 -409.41359 3.6883804e-08 3.1042127e-08 6.4561729e-08 1.5047555e-08 -409.41359 0 616318 -409.41359 -409.41359 4.018147e-07 1.0248102e-07 2.117329e-06 -1.0143659e-06 -409.41359 0 Loop time of 35.546 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 = -409.412597337 -409.413587153 -409.413587153 Force two-norm initial, final = 0.655741 2.00882e-09 Force max component initial, final = 0.484356 1.80094e-09 Final line search alpha, max atom move = 1 1.80094e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.136 | 33.136 | 33.136 | 0.0 | 93.22 Neigh | 0.59885 | 0.59885 | 0.59885 | 0.0 | 1.68 Comm | 0.52608 | 0.52608 | 0.52608 | 0.0 | 1.48 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.01 Other | | 1.283 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616318 -409.48726 -409.48726 -142.53919 534.01848 -277.53324 -684.10281 -409.48726 0 616400 -409.48869 -409.48869 -4.2172178 1.1121218 -11.715666 -2.0481097 -409.48869 0 616500 -409.48871 -409.48871 -0.52345656 -0.22485188 -0.90192908 -0.4435887 -409.48871 0 616600 -409.48871 -409.48871 0.037330428 0.029050267 0.099165226 -0.01622421 -409.48871 0 616700 -409.48871 -409.48871 0.003240992 0.0022613531 0.0012649373 0.0061966856 -409.48871 0 616790 -409.48871 -409.48871 2.7263453e-05 -3.5229168e-05 8.6924329e-05 3.0095199e-05 -409.48871 0 Loop time of 21.8453 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.487259795 -409.488710606 -409.488710606 Force two-norm initial, final = 0.797833 8.68785e-08 Force max component initial, final = 0.581812 7.39288e-08 Final line search alpha, max atom move = 1 7.39288e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.178 | 20.178 | 20.178 | 0.0 | 92.37 Neigh | 0.60616 | 0.60616 | 0.60616 | 0.0 | 2.77 Comm | 0.26643 | 0.26643 | 0.26643 | 0.0 | 1.22 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.01 Other | | 0.7937 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 51 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616790 -409.56931 -409.56931 -149.08133 619.97276 -326.9682 -740.24854 -409.56931 0 616800 -409.57062 -409.57062 172.14135 523.41974 19.057019 -26.052725 -409.57062 0 616900 -409.57105 -409.57105 -5.2732959 6.8132767 -12.586497 -10.046668 -409.57105 0 617000 -409.57107 -409.57107 -1.4076543 -1.017683 0.1405364 -3.3458162 -409.57107 0 617100 -409.57107 -409.57107 0.17570956 -0.25493234 0.16899043 0.61307058 -409.57107 0 617200 -409.57107 -409.57107 0.018267951 0.026548462 0.014460018 0.013795374 -409.57107 0 617231 -409.57107 -409.57107 -0.0050778733 -0.010569907 0.0013400172 -0.0060037302 -409.57107 0 Loop time of 21.0504 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569312979 -409.571065732 -409.571065732 Force two-norm initial, final = 0.891286 1.43709e-05 Force max component initial, final = 0.629486 8.98447e-06 Final line search alpha, max atom move = 1 8.98447e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.917 | 18.917 | 18.917 | 0.0 | 89.87 Neigh | 1.1064 | 1.1064 | 1.1064 | 0.0 | 5.26 Comm | 0.33012 | 0.33012 | 0.33012 | 0.0 | 1.57 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.00 Other | | 0.6955 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617231 -409.65159 -409.65159 -156.6551 648.71825 -375.57084 -743.1127 -409.65159 0 617300 -409.65334 -409.65334 -13.218345 -16.538192 -7.6593311 -15.457511 -409.65334 0 617400 -409.65338 -409.65338 -2.6360545 -5.9926177 1.5021045 -3.4176502 -409.65338 0 617500 -409.65339 -409.65339 0.35956623 1.2173324 -1.0485713 0.90993762 -409.65339 0 617600 -409.65339 -409.65339 0.31756282 0.28433166 0.57924209 0.089114707 -409.65339 0 617700 -409.65339 -409.65339 0.0036091923 0.0068623581 -0.00010273103 0.0040679497 -409.65339 0 617800 -409.65339 -409.65339 9.1712124e-05 0.00022058046 -6.3225372e-05 0.00011778128 -409.65339 0 617845 -409.65339 -409.65339 -2.3355791e-05 -1.9809246e-05 -2.4930135e-05 -2.5327991e-05 -409.65339 0 Loop time of 28.4669 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 = -409.651590738 -409.653385894 -409.653385894 Force two-norm initial, final = 0.921019 3.88333e-08 Force max component initial, final = 0.631843 2.15383e-08 Final line search alpha, max atom move = 1 2.15383e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.288 | 26.288 | 26.288 | 0.0 | 92.35 Neigh | 0.71993 | 0.71993 | 0.71993 | 0.0 | 2.53 Comm | 0.40147 | 0.40147 | 0.40147 | 0.0 | 1.41 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.00 Other | | 1.056 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 617845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617845 -409.72546 -409.72546 -135.45529 652.71877 -400.9304 -658.15426 -409.72546 0 617900 -409.72689 -409.72689 -44.005342 -85.194234 -38.869708 -7.9520832 -409.72689 0 618000 -409.72694 -409.72694 1.2317181 -4.0248697 7.379048 0.34097616 -409.72694 0 618100 -409.72694 -409.72694 -1.773666 -1.6663862 -0.80216712 -2.8524446 -409.72694 0 618200 -409.72694 -409.72694 -0.36438608 -0.5230418 -0.46547921 -0.10463723 -409.72694 0 618300 -409.72694 -409.72694 0.0026077699 -0.024167736 0.004110763 0.027880282 -409.72694 0 618400 -409.72694 -409.72694 -1.1637377e-05 -0.00071732705 0.00039438719 0.00028802773 -409.72694 0 618500 -409.72694 -409.72694 2.050944e-05 1.1091316e-05 4.2216225e-05 8.2207788e-06 -409.72694 0 618600 -409.72694 -409.72694 -1.5889912e-06 -1.4289194e-06 -1.625872e-06 -1.7121821e-06 -409.72694 0 618700 -409.72694 -409.72694 1.6451111e-09 2.7546935e-09 4.1405109e-09 -1.959871e-09 -409.72694 0 618800 -409.72694 -409.72694 -1.1295879e-08 -4.627594e-09 -1.4356246e-08 -1.4903796e-08 -409.72694 0 618869 -409.72694 -409.72694 -5.356487e-10 -1.2603477e-09 1.3505859e-09 -1.6971843e-09 -409.72694 0 Loop time of 46.7324 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 = -409.725459615 -409.726941973 -409.726941973 Force two-norm initial, final = 0.878352 2.7339e-12 Force max component initial, final = 0.559534 1.44305e-12 Final line search alpha, max atom move = 1 1.44305e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.662 | 43.662 | 43.662 | 0.0 | 93.43 Neigh | 0.64048 | 0.64048 | 0.64048 | 0.0 | 1.37 Comm | 0.71429 | 0.71429 | 0.71429 | 0.0 | 1.53 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.043136 | 0.043136 | 0.043136 | 0.0 | 0.09 Other | | 1.671 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618869 -409.78129 -409.78129 -103.43896 601.55968 -415.79087 -496.08569 -409.78129 0 618900 -409.78215 -409.78215 9.1621389 25.151364 50.167075 -47.832022 -409.78215 0 619000 -409.7822 -409.7822 1.2376708 -2.6213663 1.8553686 4.4790103 -409.7822 0 619100 -409.7822 -409.7822 -0.47100572 -1.3100852 0.5827809 -0.68571283 -409.7822 0 619200 -409.7822 -409.7822 -0.31460979 -0.031239152 -0.4512095 -0.46138072 -409.7822 0 619300 -409.7822 -409.7822 0.11225556 0.26496693 0.071056482 0.00074324918 -409.7822 0 619400 -409.7822 -409.7822 0.0019850065 0.0035363196 -0.0015840868 0.0040027865 -409.7822 0 619427 -409.7822 -409.7822 -0.01027151 0.0015180163 -0.030241321 -0.0020912268 -409.7822 0 Loop time of 25.8091 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.781288538 -409.782197888 -409.782197888 Force two-norm initial, final = 0.764235 2.66646e-05 Force max component initial, final = 0.511364 2.57111e-05 Final line search alpha, max atom move = 1 2.57111e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.864 | 23.864 | 23.864 | 0.0 | 92.46 Neigh | 0.55514 | 0.55514 | 0.55514 | 0.0 | 2.15 Comm | 0.29177 | 0.29177 | 0.29177 | 0.0 | 1.13 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.00 Other | | 1.097 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 619427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619427 -409.80965 -409.80965 -50.729183 508.29083 -408.31731 -252.16107 -409.80965 0 619500 -409.80996 -409.80996 -0.39435082 -6.4404124 3.7411829 1.516177 -409.80996 0 619600 -409.80997 -409.80997 -2.0491485 -2.2642636 -1.0978556 -2.7853262 -409.80997 0 619700 -409.80997 -409.80997 0.31042669 -0.7722391 1.3003197 0.40319946 -409.80997 0 619800 -409.80997 -409.80997 -0.052211171 0.022209661 -0.20953318 0.030690007 -409.80997 0 619900 -409.80997 -409.80997 -0.08601719 -0.13726324 -0.10318347 -0.017604861 -409.80997 0 620000 -409.80997 -409.80997 0.0025777975 0.002538697 0.0016298823 0.0035648131 -409.80997 0 620100 -409.80997 -409.80997 0.00027689349 0.0013989645 0.00048133221 -0.0010496162 -409.80997 0 620200 -409.80997 -409.80997 6.4996837e-09 -7.813533e-09 8.4953759e-08 -5.7641175e-08 -409.80997 0 620259 -409.80997 -409.80997 -1.0193714e-08 7.0525325e-09 -3.566398e-09 -3.4067276e-08 -409.80997 0 Loop time of 38.254 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809649289 -409.809972884 -409.809972884 Force two-norm initial, final = 0.598857 3.97826e-11 Force max component initial, final = 0.432044 2.89585e-11 Final line search alpha, max atom move = 1 2.89585e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.751 | 35.751 | 35.751 | 0.0 | 93.46 Neigh | 0.51521 | 0.51521 | 0.51521 | 0.0 | 1.35 Comm | 0.40068 | 0.40068 | 0.40068 | 0.0 | 1.05 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 0.01 Other | | 1.585 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 620259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620259 -409.80294 -409.80294 14.509419 370.63191 -385.69145 58.587795 -409.80294 0 620300 -409.80304 -409.80304 -1.9114782 -3.5670572 -1.9384792 -0.22889822 -409.80304 0 620400 -409.80304 -409.80304 2.0470664 2.0909736 6.0353478 -1.9851222 -409.80304 0 620500 -409.80304 -409.80304 0.36559593 -0.34344012 1.4766895 -0.036461527 -409.80304 0 620600 -409.80305 -409.80305 0.36895391 0.13620924 0.53732773 0.43332476 -409.80305 0 620700 -409.80305 -409.80305 0.001645857 -0.024290445 0.011386681 0.017841335 -409.80305 0 620800 -409.80305 -409.80305 -8.5628082e-05 -0.0010551226 0.00031710447 0.00048113392 -409.80305 0 620900 -409.80305 -409.80305 -4.5206695e-06 -0.00024488495 0.00010464204 0.0001266809 -409.80305 0 620945 -409.80305 -409.80305 -3.5343536e-06 -6.8843046e-05 -1.125565e-05 6.9495636e-05 -409.80305 0 Loop time of 31.0584 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 = -409.80294149 -409.803045224 -409.803045224 Force two-norm initial, final = 0.458466 1.16053e-07 Force max component initial, final = 0.327822 5.90681e-08 Final line search alpha, max atom move = 1 5.90681e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.382 | 29.382 | 29.382 | 0.0 | 94.60 Neigh | 0.097358 | 0.097358 | 0.097358 | 0.0 | 0.31 Comm | 0.36807 | 0.36807 | 0.36807 | 0.0 | 1.19 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.01 Other | | 1.209 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 620945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620945 -409.75725 -409.75725 86.536673 197.46205 -346.41525 408.56322 -409.75725 0 621000 -409.75781 -409.75781 -5.9938907 -1.5582418 -23.789534 7.3661042 -409.75781 0 621100 -409.75782 -409.75782 0.55025083 0.85380861 0.36909885 0.42784503 -409.75782 0 621200 -409.75782 -409.75782 -0.8638513 -0.98234746 -1.0188464 -0.59036008 -409.75782 0 621300 -409.75782 -409.75782 -0.0075216477 -0.0077641297 -0.0078858529 -0.0069149606 -409.75782 0 621400 -409.75782 -409.75782 1.0625153e-05 0.00013025986 1.4582472e-05 -0.00011296687 -409.75782 0 621500 -409.75782 -409.75782 6.3746663e-08 5.1960447e-08 7.9461672e-08 5.9817871e-08 -409.75782 0 621600 -409.75782 -409.75782 -6.3549163e-10 1.6102068e-09 -3.1183152e-09 -3.9836641e-10 -409.75782 0 621614 -409.75782 -409.75782 -1.5648672e-09 -1.9826157e-09 -1.7027225e-09 -1.0092636e-09 -409.75782 0 Loop time of 30.5712 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 = -409.757249424 -409.757819969 -409.757819969 Force two-norm initial, final = 0.49971 3.05007e-12 Force max component initial, final = 0.347266 1.68512e-12 Final line search alpha, max atom move = 1 1.68512e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.517 | 28.517 | 28.517 | 0.0 | 93.28 Neigh | 0.38007 | 0.38007 | 0.38007 | 0.0 | 1.24 Comm | 0.63487 | 0.63487 | 0.63487 | 0.0 | 2.08 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 1.038 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 621614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621614 -409.67338 -409.67338 158.62259 10.666483 -293.88034 759.08162 -409.67338 0 621700 -409.67513 -409.67513 -16.32146 -37.046499 1.1158471 -13.033727 -409.67513 0 621800 -409.67515 -409.67515 0.14306421 0.48510248 0.0034772544 -0.059387099 -409.67515 0 621900 -409.67515 -409.67515 -0.27014696 -0.66483503 -0.85886648 0.71326063 -409.67515 0 622000 -409.67515 -409.67515 0.25532782 0.63533049 -0.54331159 0.67396457 -409.67515 0 622100 -409.67515 -409.67515 -0.012595662 -0.080569844 0.024373894 0.018408963 -409.67515 0 622200 -409.67515 -409.67515 -0.0025332238 -0.0015256466 -0.0035947299 -0.002479295 -409.67515 0 622300 -409.67515 -409.67515 -5.300792e-06 3.1265663e-05 1.1182954e-05 -5.8350994e-05 -409.67515 0 622400 -409.67515 -409.67515 -3.2492828e-08 -2.9040401e-08 -4.0571427e-08 -2.7866657e-08 -409.67515 0 622428 -409.67515 -409.67515 -9.2816833e-08 -2.2749695e-08 -3.4766007e-07 9.1959268e-08 -409.67515 0 Loop time of 37.6509 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673379143 -409.675148624 -409.675148624 Force two-norm initial, final = 0.725164 3.08776e-10 Force max component initial, final = 0.645238 2.95589e-10 Final line search alpha, max atom move = 1 2.95589e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.156 | 35.156 | 35.156 | 0.0 | 93.37 Neigh | 0.65277 | 0.65277 | 0.65277 | 0.0 | 1.73 Comm | 0.35902 | 0.35902 | 0.35902 | 0.0 | 0.95 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 1.481 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 622428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622428 -409.55687 -409.55687 226.05309 -169.87039 -232.42118 1080.4508 -409.55687 0 622500 -409.56023 -409.56023 23.64493 -59.649296 29.058491 101.52559 -409.56023 0 622600 -409.56028 -409.56028 6.1077087 5.7556664 7.0234065 5.5440531 -409.56028 0 622700 -409.56028 -409.56028 -1.618681 -0.0010609579 -2.930435 -1.9245471 -409.56028 0 622800 -409.56029 -409.56029 1.2740241 0.62305144 1.8603723 1.3386487 -409.56029 0 622900 -409.56029 -409.56029 -0.01191797 -0.017858132 -0.029713719 0.01181794 -409.56029 0 623000 -409.56029 -409.56029 -0.0026234698 -0.0090637037 -0.012301201 0.013494496 -409.56029 0 623100 -409.56029 -409.56029 -0.00013816008 -0.00019325005 -0.00018143713 -3.9793047e-05 -409.56029 0 623200 -409.56029 -409.56029 -1.4121561e-08 -2.8300682e-07 -3.3586434e-07 5.7650648e-07 -409.56029 0 623243 -409.56029 -409.56029 -3.6174381e-08 -3.5247367e-08 -1.1891613e-08 -6.1384162e-08 -409.56029 0 Loop time of 38.3312 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 = -409.556867032 -409.5602852 -409.5602852 Force two-norm initial, final = 0.998054 7.34911e-11 Force max component initial, final = 0.918522 5.21749e-11 Final line search alpha, max atom move = 1 5.21749e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.95 | 34.95 | 34.95 | 0.0 | 91.18 Neigh | 1.4073 | 1.4073 | 1.4073 | 0.0 | 3.67 Comm | 0.57135 | 0.57135 | 0.57135 | 0.0 | 1.49 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.06 Other | | 1.38 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 623243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623243 -409.41645 -409.41645 271.08355 -331.44871 -178.16789 1322.8672 -409.41645 0 623300 -409.42133 -409.42133 35.946818 120.46718 2.5189799 -15.145708 -409.42133 0 623400 -409.42144 -409.42144 -5.5833743 -3.916077 -3.0525431 -9.7815027 -409.42144 0 623500 -409.42144 -409.42144 1.0580552 2.4315731 2.1563705 -1.413778 -409.42144 0 623600 -409.42144 -409.42144 0.026257123 0.087959357 -0.028665755 0.019477766 -409.42144 0 623700 -409.42144 -409.42144 -0.036346399 -0.047151023 -0.01111041 -0.050777763 -409.42144 0 623761 -409.42144 -409.42144 0.0045557025 0.0047535264 0.0071131656 0.0018004154 -409.42144 0 Loop time of 24.3714 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.416446983 -409.421439911 -409.421439911 Force two-norm initial, final = 1.22688 9.10686e-06 Force max component initial, final = 1.12481 6.04952e-06 Final line search alpha, max atom move = 1 6.04952e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.162 | 22.162 | 22.162 | 0.0 | 90.93 Neigh | 0.92663 | 0.92663 | 0.92663 | 0.0 | 3.80 Comm | 0.39703 | 0.39703 | 0.39703 | 0.0 | 1.63 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.00 Other | | 0.8848 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623761 -409.26221 -409.26221 299.83998 -454.86612 -128.97131 1483.3574 -409.26221 0 623800 -409.26793 -409.26793 26.744815 11.651219 65.385863 3.1973636 -409.26793 0 623900 -409.2683 -409.2683 -0.019331396 3.528549 0.61302546 -4.1995686 -409.2683 0 624000 -409.2683 -409.2683 1.1675528 0.079676312 1.2165588 2.2064233 -409.2683 0 624100 -409.2683 -409.2683 0.21650036 -0.64030008 1.1113275 0.17847372 -409.2683 0 624200 -409.2683 -409.2683 -0.0023542616 -0.0089346799 -0.0062084385 0.0080803336 -409.2683 0 624300 -409.2683 -409.2683 -0.00020253261 -0.00020779787 -0.000212543 -0.00018725695 -409.2683 0 624309 -409.2683 -409.2683 0.00021364889 -0.0021370075 0.0019177003 0.00086025393 -409.2683 0 Loop time of 25.5612 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 = -409.262210327 -409.268297992 -409.268297992 Force two-norm initial, final = 1.38689 2.6536e-06 Force max component initial, final = 1.26154 1.81836e-06 Final line search alpha, max atom move = 1 1.81836e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.494 | 23.494 | 23.494 | 0.0 | 91.91 Neigh | 0.76485 | 0.76485 | 0.76485 | 0.0 | 2.99 Comm | 0.31677 | 0.31677 | 0.31677 | 0.0 | 1.24 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.07 Other | | 0.968 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 624309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624309 -409.10389 -409.10389 313.06337 -528.91323 -86.471925 1554.5753 -409.10389 0 624400 -409.11034 -409.11034 4.1995081 4.1590064 4.1995261 4.2399918 -409.11034 0 624500 -409.11038 -409.11038 -0.16212168 -0.32353105 -0.27186833 0.10903432 -409.11038 0 624600 -409.11038 -409.11038 -0.12179499 -0.19366663 -0.023575007 -0.14814333 -409.11038 0 624700 -409.11038 -409.11038 -0.026813891 -0.020020669 -0.028597719 -0.031823286 -409.11038 0 624800 -409.11038 -409.11038 -0.00039936395 0.0004077806 -0.0023947218 0.00078884936 -409.11038 0 624900 -409.11038 -409.11038 -0.00017099205 0.00021100807 0.00015782182 -0.00088180605 -409.11038 0 625000 -409.11038 -409.11038 -6.2270916e-06 -2.9743492e-07 2.5118255e-05 -4.3502095e-05 -409.11038 0 625035 -409.11038 -409.11038 3.3236799e-08 7.8089796e-09 -2.991991e-08 1.2182133e-07 -409.11038 0 Loop time of 33.5152 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 = -409.103893179 -409.110379724 -409.110379724 Force two-norm initial, final = 1.4629 6.52115e-10 Force max component initial, final = 1.32244 1.32086e-10 Final line search alpha, max atom move = 1 1.32086e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.197 | 31.197 | 31.197 | 0.0 | 93.08 Neigh | 0.68479 | 0.68479 | 0.68479 | 0.0 | 2.04 Comm | 0.46498 | 0.46498 | 0.46498 | 0.0 | 1.39 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.00 Other | | 1.166 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625035 -409.06247 -409.06247 92.432297 -5.710845 -176.83823 459.84596 -409.06247 0 625100 -409.06303 -409.06303 -3.4896506 1.308565 -10.514284 -1.2632324 -409.06303 0 625200 -409.06304 -409.06304 0.26392461 -0.31333395 0.49493726 0.61017053 -409.06304 0 625300 -409.06304 -409.06304 0.11318985 0.31065303 0.070212452 -0.041295937 -409.06304 0 625400 -409.06304 -409.06304 0.077268296 0.066570475 0.080143542 0.085090871 -409.06304 0 625500 -409.06304 -409.06304 0.003705832 0.0026769197 0.0016409179 0.0067996583 -409.06304 0 625600 -409.06304 -409.06304 2.9914363e-05 2.3705153e-05 2.7161442e-05 3.8876494e-05 -409.06304 0 625700 -409.06304 -409.06304 1.9158514e-07 9.710031e-07 1.6480071e-06 -2.0442548e-06 -409.06304 0 625767 -409.06304 -409.06304 1.1999736e-08 1.1397695e-08 1.2212074e-08 1.2389439e-08 -409.06304 0 Loop time of 33.5575 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.062473255 -409.06304418 -409.06304418 Force two-norm initial, final = 0.43759 3.21168e-11 Force max component initial, final = 0.391284 1.05416e-11 Final line search alpha, max atom move = 1 1.05416e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 93.47 Neigh | 0.47369 | 0.47369 | 0.47369 | 0.0 | 1.41 Comm | 0.53229 | 0.53229 | 0.53229 | 0.0 | 1.59 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.042482 | 0.042482 | 0.042482 | 0.0 | 0.13 Other | | 1.143 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 625767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625767 -408.89727 -408.89727 317.2537 -557.54973 -86.332464 1595.6433 -408.89727 0 625800 -408.9034 -408.9034 -23.812385 -12.654232 -0.66425565 -58.118668 -408.9034 0 625900 -408.90385 -408.90385 1.5934362 -1.0349149 8.0543702 -2.2391468 -408.90385 0 626000 -408.90386 -408.90386 1.1283571 5.2136463 -3.5227282 1.6941532 -408.90386 0 626100 -408.90386 -408.90386 -0.40529472 -0.55958792 -1.4064286 0.75013231 -408.90386 0 626200 -408.90386 -408.90386 0.013740025 0.0059829644 0.01754903 0.017688081 -408.90386 0 626300 -408.90386 -408.90386 5.8906819e-05 -0.00019041291 -0.00016664378 0.00053377715 -408.90386 0 626400 -408.90386 -408.90386 1.8462987e-06 2.118818e-08 2.7841109e-06 2.7335969e-06 -408.90386 0 626470 -408.90386 -408.90386 6.8606232e-09 4.1080878e-08 -7.4582727e-09 -1.3040735e-08 -408.90386 0 Loop time of 32.4788 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 = -408.89726827 -408.903863051 -408.903863051 Force two-norm initial, final = 1.50434 4.00721e-11 Force max component initial, final = 1.35785 3.49775e-11 Final line search alpha, max atom move = 1 3.49775e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.293 | 30.293 | 30.293 | 0.0 | 93.27 Neigh | 0.62772 | 0.62772 | 0.62772 | 0.0 | 1.93 Comm | 0.31973 | 0.31973 | 0.31973 | 0.0 | 0.98 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.00 Other | | 1.236 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626470 -408.7511 -408.7511 295.60996 -546.41867 -56.757283 1490.0058 -408.7511 0 626500 -408.75636 -408.75636 -71.492636 92.528101 -167.21191 -139.7941 -408.75636 0 626600 -408.75673 -408.75673 -0.5707513 -5.8792224 3.7557228 0.41124575 -408.75673 0 626700 -408.75673 -408.75673 0.81373076 0.12057018 2.4325668 -0.11194467 -408.75673 0 626800 -408.75673 -408.75673 -0.013810549 -0.030004631 0.016230772 -0.027657787 -408.75673 0 626900 -408.75673 -408.75673 -0.0011618442 -5.6691687e-05 0.00010993035 -0.0035387712 -408.75673 0 627000 -408.75673 -408.75673 -6.1257375e-06 3.8364096e-05 3.7587798e-05 -9.4329107e-05 -408.75673 0 627019 -408.75673 -408.75673 1.1676246e-05 4.6729023e-05 1.2741242e-05 -2.4441528e-05 -408.75673 0 Loop time of 25.6915 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 = -408.751099285 -408.756733327 -408.756733327 Force two-norm initial, final = 1.41042 5.43343e-08 Force max component initial, final = 1.26831 3.97963e-08 Final line search alpha, max atom move = 1 3.97963e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.525 | 23.525 | 23.525 | 0.0 | 91.57 Neigh | 0.89865 | 0.89865 | 0.89865 | 0.0 | 3.50 Comm | 0.43269 | 0.43269 | 0.43269 | 0.0 | 1.68 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.08 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.00 Other | | 0.8132 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627019 -408.62232 -408.62232 262.542 -505.80555 -36.49962 1329.9312 -408.62232 0 627100 -408.62668 -408.62668 14.025378 25.121187 1.1441418 15.810804 -408.62668 0 627200 -408.62672 -408.62672 0.79563628 -0.6171038 -0.81399383 3.8180065 -408.62672 0 627300 -408.62672 -408.62672 0.21598117 1.131888 2.4979816 -2.9819261 -408.62672 0 627400 -408.62672 -408.62672 0.29750571 1.1104081 -0.44467746 0.22678653 -408.62672 0 627500 -408.62672 -408.62672 -0.013381404 -0.060695159 0.044768711 -0.024217766 -408.62672 0 627600 -408.62672 -408.62672 -0.0023745771 0.00023282731 -0.0026849843 -0.0046715744 -408.62672 0 627700 -408.62672 -408.62672 -2.0049872e-05 -3.7457361e-05 -5.3656832e-06 -1.7326571e-05 -408.62672 0 627800 -408.62672 -408.62672 -1.4298589e-07 -1.3461601e-07 -1.4222553e-07 -1.5211613e-07 -408.62672 0 627866 -408.62672 -408.62672 -5.4886272e-09 -1.3082993e-08 -6.0193519e-09 2.6364628e-09 -408.62672 0 Loop time of 38.9331 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.622316669 -408.626723926 -408.626723926 Force two-norm initial, final = 1.26306 1.98582e-11 Force max component initial, final = 1.13236 1.11444e-11 Final line search alpha, max atom move = 1 1.11444e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 92.82 Neigh | 0.73699 | 0.73699 | 0.73699 | 0.0 | 1.89 Comm | 0.61232 | 0.61232 | 0.61232 | 0.0 | 1.57 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.00 Other | | 1.445 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627866 -408.51444 -408.51444 220.45032 -439.26399 -21.158851 1121.7738 -408.51444 0 627900 -408.51734 -408.51734 33.01145 -49.382885 67.253768 81.163466 -408.51734 0 628000 -408.51754 -408.51754 -2.6717549 10.773874 -17.115788 -1.6733511 -408.51754 0 628100 -408.51755 -408.51755 3.4323131 6.6518591 4.7783602 -1.13328 -408.51755 0 628200 -408.51755 -408.51755 -1.0921615 -2.0983285 0.43686518 -1.615021 -408.51755 0 628300 -408.51755 -408.51755 0.011227356 -0.049661319 0.10100008 -0.017656689 -408.51755 0 628344 -408.51755 -408.51755 0.0061332286 0.013004086 0.00024175469 0.005153845 -408.51755 0 Loop time of 22.3083 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 = -408.514437665 -408.517549766 -408.517549766 Force two-norm initial, final = 1.06872 2.08248e-05 Force max component initial, final = 0.955361 1.10791e-05 Final line search alpha, max atom move = 1 1.10791e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.63 | 20.63 | 20.63 | 0.0 | 92.48 Neigh | 0.62122 | 0.62122 | 0.62122 | 0.0 | 2.78 Comm | 0.36148 | 0.36148 | 0.36148 | 0.0 | 1.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.6939 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628344 -408.42988 -408.42988 174.09577 -350.1768 -11.557992 884.0221 -408.42988 0 628400 -408.43176 -408.43176 -4.9958228 -51.9818 12.828072 24.16626 -408.43176 0 628500 -408.4318 -408.4318 -2.0462924 4.6482192 -4.6581479 -6.1289485 -408.4318 0 628600 -408.4318 -408.4318 -0.16161999 2.392483 -2.7311303 -0.14621265 -408.4318 0 628700 -408.4318 -408.4318 0.005470282 0.013485317 0.00070594591 0.0022195831 -408.4318 0 628800 -408.4318 -408.4318 1.1531754e-06 3.5344257e-05 1.0761813e-05 -4.2646543e-05 -408.4318 0 628900 -408.4318 -408.4318 4.9686379e-09 6.1447862e-09 -7.0078062e-09 1.5768934e-08 -408.4318 0 628916 -408.4318 -408.4318 1.9844962e-08 -8.4278749e-08 2.5760043e-07 -1.137868e-07 -408.4318 0 Loop time of 26.5191 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 = -408.429879632 -408.431801978 -408.431801978 Force two-norm initial, final = 0.843207 2.52718e-10 Force max component initial, final = 0.753039 2.19458e-10 Final line search alpha, max atom move = 1 2.19458e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.584 | 24.584 | 24.584 | 0.0 | 92.70 Neigh | 0.63319 | 0.63319 | 0.63319 | 0.0 | 2.39 Comm | 0.34265 | 0.34265 | 0.34265 | 0.0 | 1.29 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Other | | 0.9573 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 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 : 628916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628916 -408.37028 -408.37028 123.05081 -249.21936 -7.6239594 625.99575 -408.37028 0 629000 -408.37124 -408.37124 -5.61065 -12.531035 -1.5453994 -2.7555159 -408.37124 0 629100 -408.37125 -408.37125 0.86153885 -0.63948059 1.7807093 1.4433878 -408.37125 0 629200 -408.37125 -408.37125 0.11970894 0.03965636 -0.6661117 0.98558217 -408.37125 0 629300 -408.37125 -408.37125 0.10801803 -0.025492057 0.015915404 0.33363075 -408.37125 0 629400 -408.37125 -408.37125 0.00025395047 0.00094032056 0.00065187379 -0.00083034294 -408.37125 0 629486 -408.37125 -408.37125 -0.0003318259 -0.0008766082 8.4292352e-05 -0.00020316184 -408.37125 0 Loop time of 26.4096 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 = -408.370284439 -408.371250229 -408.371250229 Force two-norm initial, final = 0.597441 7.72693e-07 Force max component initial, final = 0.533335 7.47008e-07 Final line search alpha, max atom move = 1 7.47008e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.129 | 24.129 | 24.129 | 0.0 | 91.37 Neigh | 0.70191 | 0.70191 | 0.70191 | 0.0 | 2.66 Comm | 0.53091 | 0.53091 | 0.53091 | 0.0 | 2.01 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.00 Other | | 1.046 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 629486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629486 -408.33665 -408.33665 70.987203 -140.88909 -1.0237334 354.87443 -408.33665 0 629500 -408.33691 -408.33691 -11.299218 -8.2703212 -25.095936 -0.53139804 -408.33691 0 629600 -408.33696 -408.33696 -3.7654896 -3.2950233 -5.9349051 -2.0665405 -408.33696 0 629700 -408.33697 -408.33697 0.8854523 2.03537 1.0841038 -0.46311686 -408.33697 0 629800 -408.33697 -408.33697 1.1526331 0.83654776 0.90641983 1.7149316 -408.33697 0 629900 -408.33697 -408.33697 -0.04455553 -0.31354406 -0.16748645 0.34736392 -408.33697 0 630000 -408.33697 -408.33697 -0.033666594 -0.1906035 0.27674887 -0.18714515 -408.33697 0 630100 -408.33697 -408.33697 -0.038717466 -0.077446734 -0.10502803 0.066322362 -408.33697 0 630200 -408.33697 -408.33697 -0.0017183933 -0.052524571 -0.0086447751 0.056014166 -408.33697 0 630296 -408.33697 -408.33697 1.9582685e-06 -7.8022958e-07 5.9223463e-06 7.3268877e-07 -408.33697 0 Loop time of 37.143 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 = -408.336647779 -408.336967306 -408.336967306 Force two-norm initial, final = 0.338866 2.46557e-08 Force max component initial, final = 0.302382 5.37341e-09 Final line search alpha, max atom move = 1 5.37341e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.671 | 34.671 | 34.671 | 0.0 | 93.34 Neigh | 0.54766 | 0.54766 | 0.54766 | 0.0 | 1.47 Comm | 0.51251 | 0.51251 | 0.51251 | 0.0 | 1.38 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.01 Other | | 1.41 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630296 -408.32948 -408.32948 15.487119 -28.831802 -1.2952486 76.588408 -408.32948 0 630300 -408.3295 -408.3295 21.908153 41.750192 -10.60743 34.581698 -408.3295 0 630400 -408.32951 -408.32951 3.5659987 1.5168513 4.4141173 4.7670275 -408.32951 0 630500 -408.32951 -408.32951 0.43826715 0.70813049 -0.0084944168 0.61516536 -408.32951 0 630600 -408.32951 -408.32951 -0.31150716 -0.55260269 0.046569436 -0.42848822 -408.32951 0 630700 -408.32951 -408.32951 0.02260819 0.0082388274 0.0079263968 0.051659345 -408.32951 0 630800 -408.32951 -408.32951 0.00026337351 0.00052696804 0.00020838815 5.4764335e-05 -408.32951 0 630900 -408.32951 -408.32951 6.5780143e-05 0.00012249451 3.949273e-05 3.5353184e-05 -408.32951 0 631000 -408.32951 -408.32951 1.17395e-08 -6.4533059e-08 -1.193635e-07 2.1911506e-07 -408.32951 0 631053 -408.32951 -408.32951 -9.5714618e-08 -1.5114143e-07 1.4402708e-07 -2.8002951e-07 -408.32951 0 Loop time of 34.1016 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.329484353 -408.32951343 -408.32951343 Force two-norm initial, final = 0.0753928 2.99395e-10 Force max component initial, final = 0.0652643 2.38624e-10 Final line search alpha, max atom move = 1 2.38624e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.358 | 32.358 | 32.358 | 0.0 | 94.89 Neigh | 0.093067 | 0.093067 | 0.093067 | 0.0 | 0.27 Comm | 0.38348 | 0.38348 | 0.38348 | 0.0 | 1.12 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.018024 | 0.018024 | 0.018024 | 0.0 | 0.05 Other | | 1.249 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631053 -408.34891 -408.34891 -36.414812 84.000769 1.1766345 -194.42184 -408.34891 0 631100 -408.34901 -408.34901 1.772161 13.357546 -1.689847 -6.3512158 -408.34901 0 631200 -408.34901 -408.34901 -6.6936993 -7.6089455 -5.0770494 -7.3951029 -408.34901 0 631300 -408.34902 -408.34902 1.4205043 2.6541081 0.90044992 0.70695501 -408.34902 0 631400 -408.34902 -408.34902 -0.77430026 0.077369177 -2.1083077 -0.29196223 -408.34902 0 631500 -408.34902 -408.34902 -0.028347567 -0.068861984 -0.010821515 -0.0053592014 -408.34902 0 631508 -408.34902 -408.34902 -0.02389654 0.026764253 -0.081959744 -0.016494128 -408.34902 0 Loop time of 20.9772 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 = -408.348905679 -408.349015595 -408.349015595 Force two-norm initial, final = 0.188812 8.27638e-05 Force max component initial, final = 0.165678 6.98408e-05 Final line search alpha, max atom move = 1 6.98408e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.415 | 19.415 | 19.415 | 0.0 | 92.55 Neigh | 0.48786 | 0.48786 | 0.48786 | 0.0 | 2.33 Comm | 0.308 | 0.308 | 0.308 | 0.0 | 1.47 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.01 Other | | 0.7646 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 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 : 631508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631508 -408.39459 -408.39459 -91.251984 188.50266 3.2781659 -465.53677 -408.39459 0 631600 -408.39513 -408.39513 -0.44821776 26.285992 -14.228232 -13.402414 -408.39513 0 631700 -408.39514 -408.39514 -2.7633163 -5.6033217 -1.1733033 -1.5133239 -408.39514 0 631800 -408.39514 -408.39514 0.23528797 -0.32115573 1.0539418 -0.026922153 -408.39514 0 631900 -408.39514 -408.39514 -0.070102565 0.21315709 -0.073490775 -0.34997401 -408.39514 0 632000 -408.39514 -408.39514 -0.024306204 -0.055280444 -0.072287905 0.054649737 -408.39514 0 632100 -408.39514 -408.39514 0.0093904034 0.018763881 0.024591388 -0.015184059 -408.39514 0 632200 -408.39514 -408.39514 -0.007973336 -0.011160802 -0.0078950245 -0.0048641813 -408.39514 0 632300 -408.39514 -408.39514 -0.000380503 -0.00064568845 -0.0012436633 0.00074784275 -408.39514 0 632400 -408.39514 -408.39514 7.5629722e-05 -0.0001095037 -0.0001327551 0.00046914797 -408.39514 0 632500 -408.39514 -408.39514 0.00018080943 6.8624216e-05 0.00013038814 0.00034341592 -408.39514 0 632600 -408.39514 -408.39514 6.8471049e-07 1.7249995e-06 2.0881845e-06 -1.7590525e-06 -408.39514 0 632700 -408.39514 -408.39514 -2.8999977e-07 -1.3744466e-07 -1.6300443e-07 -5.6955021e-07 -408.39514 0 632781 -408.39514 -408.39514 1.2555876e-08 -1.0792557e-08 1.2036278e-08 3.6423905e-08 -408.39514 0 Loop time of 57.7362 on 1 procs for 1273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.394585185 -408.395140562 -408.395140562 Force two-norm initial, final = 0.445405 3.41294e-11 Force max component initial, final = 0.396695 3.10388e-11 Final line search alpha, max atom move = 1 3.10388e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.257 | 54.257 | 54.257 | 0.0 | 93.97 Neigh | 0.53916 | 0.53916 | 0.53916 | 0.0 | 0.93 Comm | 0.83191 | 0.83191 | 0.83191 | 0.0 | 1.44 Output | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.00 Modify | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 0.01 Other | | 2.104 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632781 -408.4658 -408.4658 -140.9978 287.31879 8.2063175 -718.51852 -408.4658 0 632800 -408.4669 -408.4669 -43.800286 -87.736576 -35.820078 -7.8442055 -408.4669 0 632900 -408.46711 -408.46711 11.487008 18.586212 10.968569 4.9062434 -408.46711 0 633000 -408.46712 -408.46712 -0.45631302 0.033844599 -1.8445093 0.44172564 -408.46712 0 633100 -408.46712 -408.46712 -0.067127388 1.0135097 0.25649133 -1.4713832 -408.46712 0 633200 -408.46712 -408.46712 0.065621198 -0.18805118 0.28231924 0.10259553 -408.46712 0 633300 -408.46712 -408.46712 0.0015569698 -0.0012071203 0.00062425206 0.0052537776 -408.46712 0 633400 -408.46712 -408.46712 3.8199717e-07 -1.377371e-06 2.6557224e-06 -1.3235995e-07 -408.46712 0 633500 -408.46712 -408.46712 4.6943353e-08 -2.2418754e-07 -8.8201512e-08 4.5321911e-07 -408.46712 0 633600 -408.46712 -408.46712 -1.1874011e-07 -2.3056848e-08 -1.8399619e-07 -1.4916729e-07 -408.46712 0 633700 -408.46712 -408.46712 -1.158459e-09 5.8834893e-09 -1.1568542e-09 -8.202012e-09 -408.46712 0 633747 -408.46712 -408.46712 -1.9276403e-09 -1.9360567e-09 -1.1536738e-09 -2.6931904e-09 -408.46712 0 Loop time of 44.3466 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 = -408.465796384 -408.467122162 -408.467122162 Force two-norm initial, final = 0.686046 4.38864e-12 Force max component initial, final = 0.61221 2.29485e-12 Final line search alpha, max atom move = 1 2.29485e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.134 | 41.134 | 41.134 | 0.0 | 92.76 Neigh | 0.82797 | 0.82797 | 0.82797 | 0.0 | 1.87 Comm | 0.78394 | 0.78394 | 0.78394 | 0.0 | 1.77 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.022681 | 0.022681 | 0.022681 | 0.0 | 0.05 Other | | 1.577 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 72 Dangerous builds = 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 : 633747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633747 -408.56125 -408.56125 -187.75309 375.6751 14.629356 -953.56374 -408.56125 0 633800 -408.56347 -408.56347 13.47092 -17.627416 86.691597 -28.651422 -408.56347 0 633900 -408.56359 -408.56359 6.3236807 -3.0839308 8.6499387 13.405034 -408.56359 0 634000 -408.5636 -408.5636 3.7970395 2.9697638 2.1651252 6.2562295 -408.5636 0 634100 -408.5636 -408.5636 0.12866657 -2.6275419 5.6517801 -2.6382385 -408.5636 0 634200 -408.5636 -408.5636 0.17322407 0.25952602 0.10735837 0.15278783 -408.5636 0 634300 -408.5636 -408.5636 0.0017056208 0.018752798 0.02710785 -0.040743786 -408.5636 0 634400 -408.5636 -408.5636 0.0015428929 0.00080424094 0.0087220262 -0.0048975886 -408.5636 0 634500 -408.5636 -408.5636 -0.0033445784 -0.0030658471 -0.0035299442 -0.0034379439 -408.5636 0 634594 -408.5636 -408.5636 -4.2366984e-08 -4.6220701e-08 -6.5717335e-08 -1.5162915e-08 -408.5636 0 Loop time of 39.2701 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 = -408.561247418 -408.563600528 -408.563600528 Force two-norm initial, final = 0.908624 1.25468e-10 Force max component initial, final = 0.812361 5.59787e-11 Final line search alpha, max atom move = 1 5.59787e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.013 | 36.013 | 36.013 | 0.0 | 91.71 Neigh | 1.2067 | 1.2067 | 1.2067 | 0.0 | 3.07 Comm | 0.65309 | 0.65309 | 0.65309 | 0.0 | 1.66 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.00 Other | | 1.395 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634594 -408.67897 -408.67897 -229.17154 444.46606 26.449804 -1158.4305 -408.67897 0 634600 -408.68134 -408.68134 -93.309201 -177.95902 -156.58552 54.616938 -408.68134 0 634700 -408.68247 -408.68247 -73.741548 -45.712241 -112.94695 -62.565457 -408.68247 0 634800 -408.68252 -408.68252 -1.493028 2.1147241 -0.99752506 -5.5962831 -408.68252 0 634900 -408.68252 -408.68252 -0.9943425 0.45363701 -2.4246421 -1.0120224 -408.68252 0 635000 -408.68252 -408.68252 -0.079020524 -0.23662192 -0.26622494 0.26578529 -408.68252 0 635100 -408.68252 -408.68252 -0.059149256 -0.022949378 -0.056573761 -0.09792463 -408.68252 0 635200 -408.68252 -408.68252 -0.03898925 -0.050769229 -0.032867256 -0.033331265 -408.68252 0 635300 -408.68252 -408.68252 0.0017685276 0.0017566897 0.0018176201 0.0017312731 -408.68252 0 635400 -408.68252 -408.68252 1.1336863e-07 -7.5785468e-06 6.8993579e-06 1.0192948e-06 -408.68252 0 635500 -408.68252 -408.68252 -9.2815128e-09 -3.3887286e-08 2.5255649e-08 -1.9212902e-08 -408.68252 0 635530 -408.68252 -408.68252 -1.4439236e-09 -2.4692642e-09 -2.1900592e-09 3.2755267e-10 -408.68252 0 Loop time of 43.5597 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 = -408.678973908 -408.68251966 -408.68251966 Force two-norm initial, final = 1.10063 4.8763e-12 Force max component initial, final = 0.986704 2.10236e-12 Final line search alpha, max atom move = 1 2.10236e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.184 | 40.184 | 40.184 | 0.0 | 92.25 Neigh | 1.2209 | 1.2209 | 1.2209 | 0.0 | 2.80 Comm | 0.62275 | 0.62275 | 0.62275 | 0.0 | 1.43 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.04 Other | | 1.513 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 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 : 635530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635530 -408.81605 -408.81605 -264.41279 490.54343 41.850296 -1325.6321 -408.81605 0 635600 -408.82064 -408.82064 -34.127781 40.608579 -70.128048 -72.863874 -408.82064 0 635700 -408.82079 -408.82079 -0.15766235 -0.35338507 1.7146577 -1.8342597 -408.82079 0 635800 -408.8208 -408.8208 0.051543867 -0.29216148 0.48375246 -0.036959385 -408.8208 0 635900 -408.8208 -408.8208 -0.015455796 0.18905086 -0.51316972 0.27775148 -408.8208 0 636000 -408.8208 -408.8208 -0.037879944 -0.041728422 -0.022499717 -0.049411691 -408.8208 0 636100 -408.8208 -408.8208 -0.00075477339 -0.00088301485 -0.0086298233 0.007248518 -408.8208 0 636200 -408.8208 -408.8208 -0.00014841857 -0.0027225864 0.0074545184 -0.0051771877 -408.8208 0 636300 -408.8208 -408.8208 -3.2205284e-05 0.000193245 -0.00028208704 -7.7738161e-06 -408.8208 0 636386 -408.8208 -408.8208 -3.8622916e-07 -5.8972491e-07 -2.372028e-07 -3.3175977e-07 -408.8208 0 Loop time of 39.5285 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 = -408.816049844 -408.820797607 -408.820797607 Force two-norm initial, final = 1.25495 6.37888e-10 Force max component initial, final = 1.12886 5.01951e-10 Final line search alpha, max atom move = 1 5.01951e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.342 | 36.342 | 36.342 | 0.0 | 91.94 Neigh | 1.1391 | 1.1391 | 1.1391 | 0.0 | 2.88 Comm | 0.661 | 0.661 | 0.661 | 0.0 | 1.67 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.06 Other | | 1.364 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 636386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636386 -408.96835 -408.96835 -289.31992 515.4111 64.699884 -1448.0708 -408.96835 0 636400 -408.97285 -408.97285 222.09211 322.44284 65.168613 278.66488 -408.97285 0 636500 -408.97407 -408.97407 -17.730955 -54.278872 -44.952648 46.038654 -408.97407 0 636600 -408.97416 -408.97416 -0.86962846 -4.4118399 -3.6706593 5.4736138 -408.97416 0 636700 -408.97416 -408.97416 1.1007434 0.73477086 1.7908597 0.77659973 -408.97416 0 636800 -408.97416 -408.97416 0.011588724 -0.10140804 0.19937462 -0.063200406 -408.97416 0 636900 -408.97416 -408.97416 0.00041113478 0.00043259279 4.4750571e-06 0.00079633648 -408.97416 0 637000 -408.97416 -408.97416 -4.9002917e-05 -4.8502785e-05 -8.2257162e-05 -1.6248803e-05 -408.97416 0 Loop time of 29.0394 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 = -408.968354281 -408.974159104 -408.974159104 Force two-norm initial, final = 1.36611 8.62527e-08 Force max component initial, final = 1.2328 7.00148e-08 Final line search alpha, max atom move = 1 7.00148e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.276 | 26.276 | 26.276 | 0.0 | 90.48 Neigh | 1.3063 | 1.3063 | 1.3063 | 0.0 | 4.50 Comm | 0.56226 | 0.56226 | 0.56226 | 0.0 | 1.94 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.00 Other | | 0.8933 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 115 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 : 637000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637000 -409.13032 -409.13032 -303.3146 507.74035 94.846684 -1512.5308 -409.13032 0 637100 -409.13672 -409.13672 30.761732 21.13991 35.884372 35.260914 -409.13672 0 637200 -409.13683 -409.13683 3.4893003 3.6952817 0.36297707 6.4096422 -409.13683 0 637300 -409.13683 -409.13683 -0.83156152 0.44460933 -0.23436939 -2.7049245 -409.13683 0 637400 -409.13683 -409.13683 0.0023271412 -0.032859622 0.014169643 0.025671402 -409.13683 0 637500 -409.13683 -409.13683 -0.0011201195 -0.00025321422 -0.0055338414 0.0024266971 -409.13683 0 637600 -409.13683 -409.13683 -7.4942756e-05 1.6529674e-05 -0.00017348258 -6.787536e-05 -409.13683 0 637700 -409.13683 -409.13683 -1.2124507e-05 -1.0479451e-05 -1.6619937e-05 -9.2741339e-06 -409.13683 0 637778 -409.13683 -409.13683 -1.3099735e-07 -1.1650398e-07 -1.3566795e-07 -1.4082013e-07 -409.13683 0 Loop time of 36.2985 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.130324574 -409.136827867 -409.136827867 Force two-norm initial, final = 1.42049 2.86988e-10 Force max component initial, final = 1.28732 1.19876e-10 Final line search alpha, max atom move = 1 1.19876e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.218 | 33.218 | 33.218 | 0.0 | 91.51 Neigh | 1.2055 | 1.2055 | 1.2055 | 0.0 | 3.32 Comm | 0.54438 | 0.54438 | 0.54438 | 0.0 | 1.50 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.042529 | 0.042529 | 0.042529 | 0.0 | 0.12 Other | | 1.288 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 637778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637778 -409.29481 -409.29481 -303.03961 462.15956 133.10166 -1504.3801 -409.29481 0 637800 -409.30043 -409.30043 -124.01842 38.751186 -228.81837 -181.98808 -409.30043 0 637900 -409.30137 -409.30137 -32.415175 -24.648015 -99.675641 27.07813 -409.30137 0 638000 -409.30145 -409.30145 -5.7969221 -12.477351 -1.5948532 -3.3185618 -409.30145 0 638100 -409.30145 -409.30145 0.17544095 0.33576903 0.44186979 -0.25131597 -409.30145 0 638200 -409.30145 -409.30145 -0.00058257006 0.29377524 -0.006846496 -0.28867646 -409.30145 0 638300 -409.30145 -409.30145 0.0020592826 0.014096764 -0.0038555744 -0.0040633421 -409.30145 0 638400 -409.30145 -409.30145 -1.1456374e-05 0.00011793294 -0.00014404623 -8.2558285e-06 -409.30145 0 638500 -409.30145 -409.30145 2.3341818e-06 2.1842777e-06 2.5207763e-06 2.2974912e-06 -409.30145 0 638600 -409.30145 -409.30145 3.2471174e-09 4.6292203e-10 -1.9231497e-08 2.8509927e-08 -409.30145 0 638619 -409.30145 -409.30145 -9.8461948e-10 7.598361e-10 3.3774817e-10 -4.0514427e-09 -409.30145 0 Loop time of 39.2285 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 = -409.294811393 -409.30145175 -409.30145175 Force two-norm initial, final = 1.40547 5.41423e-12 Force max component initial, final = 1.28002 3.44797e-12 Final line search alpha, max atom move = 1 3.44797e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.816 | 35.816 | 35.816 | 0.0 | 91.30 Neigh | 1.3168 | 1.3168 | 1.3168 | 0.0 | 3.36 Comm | 0.46235 | 0.46235 | 0.46235 | 0.0 | 1.18 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.022338 | 0.022338 | 0.022338 | 0.0 | 0.06 Other | | 1.61 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638619 -409.45314 -409.45314 -288.75784 376.31017 180.30811 -1422.8918 -409.45314 0 638700 -409.45916 -409.45916 74.4686 98.803266 99.71968 24.882855 -409.45916 0 638800 -409.45923 -409.45923 -11.348175 8.6203896 -11.520593 -31.144322 -409.45923 0 638900 -409.45924 -409.45924 -0.84028269 2.2601601 -2.3209624 -2.4600457 -409.45924 0 639000 -409.45924 -409.45924 -0.096278953 0.022102498 -0.18440557 -0.12653378 -409.45924 0 639100 -409.45924 -409.45924 -0.028879658 -0.0012752817 -0.046071035 -0.039292657 -409.45924 0 639200 -409.45924 -409.45924 -7.6740706e-05 -0.00075378644 -0.00019814978 0.0007217141 -409.45924 0 639300 -409.45924 -409.45924 -0.00011779344 0.00015755173 -0.00052319922 1.226716e-05 -409.45924 0 639400 -409.45924 -409.45924 3.2119554e-07 1.256371e-07 4.8555842e-07 3.5239108e-07 -409.45924 0 639500 -409.45924 -409.45924 -2.2325617e-10 -2.8300519e-09 3.3909929e-09 -1.2307095e-09 -409.45924 0 639532 -409.45924 -409.45924 -1.8239528e-09 4.3193586e-10 -3.2514774e-09 -2.6523168e-09 -409.45924 0 Loop time of 42.6563 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.453142813 -409.45923921 -409.45923921 Force two-norm initial, final = 1.32116 4.41201e-12 Force max component initial, final = 1.21035 2.76511e-12 Final line search alpha, max atom move = 1 2.76511e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.119 | 39.119 | 39.119 | 0.0 | 91.71 Neigh | 1.4036 | 1.4036 | 1.4036 | 0.0 | 3.29 Comm | 0.6142 | 0.6142 | 0.6142 | 0.0 | 1.44 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0021734 | 0.0021734 | 0.0021734 | 0.0 | 0.01 Other | | 1.516 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 123 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 : 639532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639532 -409.59561 -409.59561 -259.71292 248.06651 235.76168 -1262.967 -409.59561 0 639600 -409.60034 -409.60034 4.0130598 -1.2720679 20.388484 -7.0772363 -409.60034 0 639700 -409.6005 -409.6005 -3.3096669 1.1189835 -5.6593732 -5.3886112 -409.6005 0 639800 -409.60051 -409.60051 0.65781948 1.1176712 0.8770437 -0.021256484 -409.60051 0 639900 -409.60051 -409.60051 0.27393818 -0.38357599 0.67356572 0.53182481 -409.60051 0 640000 -409.60051 -409.60051 -0.071963734 -0.040562551 -0.14161404 -0.033714609 -409.60051 0 640100 -409.60051 -409.60051 7.1891656e-06 -8.1887073e-05 -4.8247959e-06 0.00010827937 -409.60051 0 640200 -409.60051 -409.60051 1.418277e-05 -1.5876257e-06 2.3935149e-05 2.0200787e-05 -409.60051 0 640300 -409.60051 -409.60051 -1.0208692e-07 2.1957383e-07 -7.5127282e-07 2.2543822e-07 -409.60051 0 640400 -409.60051 -409.60051 -1.615136e-09 -6.0673243e-09 -5.8950245e-10 1.8114187e-09 -409.60051 0 640402 -409.60051 -409.60051 8.1754916e-09 1.8220487e-08 3.656818e-09 2.64917e-09 -409.60051 0 Loop time of 40.551 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 = -409.595606653 -409.600507557 -409.600507557 Force two-norm initial, final = 1.16699 1.66896e-11 Force max component initial, final = 1.07404 1.54888e-11 Final line search alpha, max atom move = 1 1.54888e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.361 | 37.361 | 37.361 | 0.0 | 92.13 Neigh | 1.1836 | 1.1836 | 1.1836 | 0.0 | 2.92 Comm | 0.50998 | 0.50998 | 0.50998 | 0.0 | 1.26 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.01 Other | | 1.494 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640402 -409.71246 -409.71246 -212.50769 90.401722 296.28031 -1024.2051 -409.71246 0 640500 -409.71573 -409.71573 15.047908 10.834501 24.69648 9.6127425 -409.71573 0 640600 -409.71575 -409.71575 -3.6850824 0.3422378 -8.4108941 -2.986591 -409.71575 0 640700 -409.71575 -409.71575 -0.0017948828 -0.36325019 -0.9327929 1.2906584 -409.71575 0 640800 -409.71575 -409.71575 0.018990377 -0.0039571139 -0.10574018 0.16666842 -409.71575 0 640900 -409.71575 -409.71575 0.030638242 0.0010026458 0.10786635 -0.016954274 -409.71575 0 641000 -409.71575 -409.71575 0.004065115 -0.0031354091 0.031717328 -0.016386574 -409.71575 0 641100 -409.71575 -409.71575 0.00068373546 0.00019931359 0.0079526679 -0.0061007751 -409.71575 0 641111 -409.71575 -409.71575 8.8299055e-05 0.0024975959 -0.0061432812 0.0039105824 -409.71575 0 Loop time of 33.1118 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 = -409.7124619 -409.715750037 -409.715750037 Force two-norm initial, final = 0.954077 7.84943e-06 Force max component initial, final = 0.870805 5.22174e-06 Final line search alpha, max atom move = 1 5.22174e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.325 | 30.325 | 30.325 | 0.0 | 91.58 Neigh | 1.0171 | 1.0171 | 1.0171 | 0.0 | 3.07 Comm | 0.49137 | 0.49137 | 0.49137 | 0.0 | 1.48 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.00 Other | | 1.276 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 641111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641111 -409.79558 -409.79558 -150.38801 -90.273183 357.98617 -718.87701 -409.79558 0 641200 -409.79722 -409.79722 3.0471971 13.439104 -46.415943 42.11843 -409.79722 0 641300 -409.79725 -409.79725 -1.4865741 0.1357145 -3.0865342 -1.5089025 -409.79725 0 641400 -409.79725 -409.79725 -0.16974621 -0.050597165 -0.26383557 -0.1948059 -409.79725 0 641500 -409.79725 -409.79725 -0.057485002 0.0098847056 0.034377026 -0.21671674 -409.79725 0 641600 -409.79725 -409.79725 -0.0040541329 -0.012461794 -0.036749416 0.037048811 -409.79725 0 641700 -409.79725 -409.79725 -0.0051907217 -0.0083258812 -0.012576346 0.0053300617 -409.79725 0 641719 -409.79725 -409.79725 0.00042409185 0.0016113467 0.0013010114 -0.0016400825 -409.79725 0 Loop time of 28.4375 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 = -409.795579068 -409.797250958 -409.797250958 Force two-norm initial, final = 0.71678 6.94064e-06 Force max component initial, final = 0.6111 1.50563e-06 Final line search alpha, max atom move = 1 1.50563e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.813 | 25.813 | 25.813 | 0.0 | 90.77 Neigh | 1.028 | 1.028 | 1.028 | 0.0 | 3.62 Comm | 0.3906 | 0.3906 | 0.3906 | 0.0 | 1.37 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.01 Other | | 1.204 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 84 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641719 -409.84017 -409.84017 -82.375093 -280.47542 415.51422 -382.16408 -409.84017 0 641800 -409.8407 -409.8407 1.4474782 10.089637 -1.1954917 -4.5517109 -409.8407 0 641900 -409.84071 -409.84071 0.16916246 -1.3940927 -0.59742288 2.499003 -409.84071 0 642000 -409.84071 -409.84071 -0.024863714 -0.31350739 -0.016714386 0.25563063 -409.84071 0 642100 -409.84071 -409.84071 0.0079013415 0.013907348 -0.0028713888 0.012668065 -409.84071 0 642200 -409.84071 -409.84071 -0.00099083978 -0.0012471712 -0.0008671677 -0.00085818044 -409.84071 0 642300 -409.84071 -409.84071 -5.0973778e-05 -2.3112603e-05 -0.00012147324 -8.3354909e-06 -409.84071 0 642400 -409.84071 -409.84071 3.6328933e-07 2.6829061e-06 -5.4097334e-06 3.8166953e-06 -409.84071 0 642500 -409.84071 -409.84071 1.1493171e-07 1.0164846e-06 4.5618742e-07 -1.1278769e-06 -409.84071 0 642565 -409.84071 -409.84071 -8.2060214e-10 -2.5767549e-09 3.0653117e-10 -1.9158265e-10 -409.84071 0 Loop time of 38.5729 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840170603 -409.840712807 -409.840712807 Force two-norm initial, final = 0.547289 5.68294e-12 Force max component initial, final = 0.353177 2.19035e-12 Final line search alpha, max atom move = 1 2.19035e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.527 | 36.527 | 36.527 | 0.0 | 94.70 Neigh | 0.45187 | 0.45187 | 0.45187 | 0.0 | 1.17 Comm | 0.42069 | 0.42069 | 0.42069 | 0.0 | 1.09 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.00 Other | | 1.171 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642565 -409.84618 -409.84618 -13.046463 -447.70157 455.20568 -46.643503 -409.84618 0 642600 -409.8463 -409.8463 18.305656 24.65243 17.78625 12.478288 -409.8463 0 642700 -409.8463 -409.8463 -0.28716798 -0.4648689 -2.5049702 2.1083352 -409.8463 0 642800 -409.84631 -409.84631 -0.27289009 1.5712225 -0.66920719 -1.7206855 -409.84631 0 642900 -409.84631 -409.84631 0.45071938 0.59820895 0.5014647 0.2524845 -409.84631 0 643000 -409.84631 -409.84631 -0.2185383 0.11322424 -0.2518637 -0.51697543 -409.84631 0 643100 -409.84631 -409.84631 -0.0021707987 -0.0028284397 -0.0016214696 -0.0020624868 -409.84631 0 643200 -409.84631 -409.84631 -8.079172e-06 1.5006177e-06 -2.8598947e-05 2.8608129e-06 -409.84631 0 643300 -409.84631 -409.84631 -4.1141022e-08 -1.37225e-07 -1.9639789e-07 2.1019982e-07 -409.84631 0 643400 -409.84631 -409.84631 1.104882e-08 -2.4747037e-09 5.1425407e-08 -1.5804242e-08 -409.84631 0 643500 -409.84631 -409.84631 -3.2260174e-09 -1.4863629e-08 -5.3252668e-09 1.0510843e-08 -409.84631 0 643532 -409.84631 -409.84631 -5.3165257e-09 -5.8685438e-09 -6.4262806e-09 -3.6547527e-09 -409.84631 0 Loop time of 43.7588 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846178067 -409.846305749 -409.846305749 Force two-norm initial, final = 0.544875 8.3182e-12 Force max component initial, final = 0.386889 5.46041e-12 Final line search alpha, max atom move = 1 5.46041e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.407 | 41.407 | 41.407 | 0.0 | 94.63 Neigh | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.36 Comm | 0.65875 | 0.65875 | 0.65875 | 0.0 | 1.51 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.00 Other | | 1.532 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643532 -409.8182 -409.8182 52.864174 -577.45088 478.96858 257.07483 -409.8182 0 643600 -409.81855 -409.81855 -2.6710507 -2.9020722 -2.2774793 -2.8336008 -409.81855 0 643700 -409.81856 -409.81856 -0.044768395 -1.4655513 2.3792973 -1.0480512 -409.81856 0 643800 -409.81856 -409.81856 0.014780341 -0.61525165 -0.66349367 1.3230863 -409.81856 0 643900 -409.81856 -409.81856 0.34422472 0.15991662 0.49528079 0.37747674 -409.81856 0 644000 -409.81856 -409.81856 0.11206174 0.11526483 -0.084137941 0.30505833 -409.81856 0 644100 -409.81856 -409.81856 0.00091502258 -0.00091321414 -0.0057980347 0.0094563166 -409.81856 0 644108 -409.81856 -409.81856 -2.7713951e-05 -4.2041414e-05 -0.0008112458 0.00077014536 -409.81856 0 Loop time of 26.2801 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 = -409.818202613 -409.818557361 -409.818557361 Force two-norm initial, final = 0.678294 1.16181e-06 Force max component initial, final = 0.490783 6.89331e-07 Final line search alpha, max atom move = 1 6.89331e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.67 | 24.67 | 24.67 | 0.0 | 93.87 Neigh | 0.30418 | 0.30418 | 0.30418 | 0.0 | 1.16 Comm | 0.37594 | 0.37594 | 0.37594 | 0.0 | 1.43 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.00 Other | | 0.9284 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644108 -409.76433 -409.76433 101.2743 -663.16014 479.70396 487.27907 -409.76433 0 644200 -409.76522 -409.76522 -1.9246084 -2.304282 -0.9654432 -2.5041 -409.76522 0 644300 -409.76522 -409.76522 -0.017070022 -0.59021011 0.057010276 0.48198976 -409.76522 0 644400 -409.76522 -409.76522 -0.16415702 -0.030771914 -0.39334141 -0.068357724 -409.76522 0 644500 -409.76522 -409.76522 0.028250136 0.054085004 -0.024416127 0.055081531 -409.76522 0 644600 -409.76522 -409.76522 9.7936304e-05 -6.9535942e-06 0.00018625035 0.00011451215 -409.76522 0 644700 -409.76522 -409.76522 1.5143355e-07 4.9789742e-07 -1.6886496e-07 1.2526818e-07 -409.76522 0 644752 -409.76522 -409.76522 6.6462868e-08 1.6749055e-07 1.3275436e-08 1.8622621e-08 -409.76522 0 Loop time of 29.6101 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 = -409.764330012 -409.765222169 -409.765222169 Force two-norm initial, final = 0.821569 1.47417e-10 Force max component initial, final = 0.563651 1.4242e-10 Final line search alpha, max atom move = 1 1.4242e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.681 | 27.681 | 27.681 | 0.0 | 93.48 Neigh | 0.56941 | 0.56941 | 0.56941 | 0.0 | 1.92 Comm | 0.41837 | 0.41837 | 0.41837 | 0.0 | 1.41 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.00 Other | | 0.9401 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644752 -409.69426 -409.69426 134.49139 -695.35798 457.59923 641.2329 -409.69426 0 644800 -409.6956 -409.6956 0.67787661 14.875657 -10.842441 -1.9995861 -409.6956 0 644900 -409.69564 -409.69564 1.3889713 2.5063333 2.2854521 -0.62487154 -409.69564 0 645000 -409.69564 -409.69564 0.58451374 -0.38820366 0.59804732 1.5436976 -409.69564 0 645100 -409.69564 -409.69564 -0.21964338 -0.17158625 -0.46982549 -0.017518398 -409.69564 0 645200 -409.69564 -409.69564 0.016042166 0.026706453 0.0034657115 0.017954334 -409.69564 0 645300 -409.69564 -409.69564 0.0001736242 0.00023050511 0.00040115859 -0.00011079109 -409.69564 0 645400 -409.69564 -409.69564 2.2334525e-05 1.8591686e-06 -2.5083293e-05 9.02277e-05 -409.69564 0 645404 -409.69564 -409.69564 5.5157021e-07 -2.8863517e-06 1.345502e-07 4.4065121e-06 -409.69564 0 Loop time of 29.626 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694258235 -409.695644538 -409.695644538 Force two-norm initial, final = 0.91139 9.90684e-09 Force max component initial, final = 0.591063 3.74515e-09 Final line search alpha, max atom move = 1 3.74515e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.826 | 27.826 | 27.826 | 0.0 | 93.93 Neigh | 0.33299 | 0.33299 | 0.33299 | 0.0 | 1.12 Comm | 0.40852 | 0.40852 | 0.40852 | 0.0 | 1.38 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.00 Other | | 1.056 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645404 -409.61762 -409.61762 146.89129 -681.6044 414.16965 708.10862 -409.61762 0 645500 -409.61921 -409.61921 -11.484684 -8.2259365 -13.856441 -12.371673 -409.61921 0 645600 -409.61922 -409.61922 -0.42087164 -0.89954241 0.2150487 -0.5781212 -409.61922 0 645700 -409.61922 -409.61922 0.015633166 0.70000486 -0.87354043 0.22043507 -409.61922 0 645800 -409.61922 -409.61922 -0.0067905972 -0.0028964935 -0.01335061 -0.0041246877 -409.61922 0 645900 -409.61922 -409.61922 -0.0031219902 -0.00067105925 -0.0018855924 -0.0068093189 -409.61922 0 646000 -409.61922 -409.61922 -1.6841111e-06 1.298236e-06 1.5964977e-07 -6.5102192e-06 -409.61922 0 646100 -409.61922 -409.61922 4.8190019e-08 6.5944327e-08 1.2312868e-07 -4.4502956e-08 -409.61922 0 646200 -409.61922 -409.61922 -4.3203246e-09 -6.9997966e-09 -7.1269451e-09 1.1657678e-09 -409.61922 0 646300 -409.61922 -409.61922 5.6267198e-09 1.124467e-08 3.7481772e-09 1.8873118e-09 -409.61922 0 646318 -409.61922 -409.61922 -1.4265158e-09 4.7883795e-09 -4.6794866e-09 -4.3884402e-09 -409.61922 0 Loop time of 41.4951 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 = -409.617621005 -409.619223721 -409.619223721 Force two-norm initial, final = 0.928282 7.17851e-12 Force max component initial, final = 0.601963 4.07245e-12 Final line search alpha, max atom move = 1 4.07245e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.981 | 38.981 | 38.981 | 0.0 | 93.94 Neigh | 0.38873 | 0.38873 | 0.38873 | 0.0 | 0.94 Comm | 0.66791 | 0.66791 | 0.66791 | 0.0 | 1.61 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0020666 | 0.0020666 | 0.0020666 | 0.0 | 0.00 Other | | 1.455 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 646318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646318 -409.54284 -409.54284 144.1171 -621.67922 358.09065 695.93988 -409.54284 0 646400 -409.54433 -409.54433 -2.1544311 8.0092304 -11.24513 -3.2273939 -409.54433 0 646500 -409.54434 -409.54434 0.047798696 -2.7267987 4.2436261 -1.3734313 -409.54434 0 646600 -409.54435 -409.54435 0.50193498 -0.78205452 2.640884 -0.35302453 -409.54435 0 646700 -409.54435 -409.54435 -0.36475154 -0.44535784 -0.63379382 -0.015102963 -409.54435 0 646800 -409.54435 -409.54435 0.00076407462 0.0018245811 0.0014744258 -0.001006783 -409.54435 0 646900 -409.54435 -409.54435 1.1721292e-05 1.2915621e-05 7.943709e-07 2.1453886e-05 -409.54435 0 647000 -409.54435 -409.54435 -1.4613364e-08 -6.2026169e-08 2.4372471e-08 -6.1863918e-09 -409.54435 0 647006 -409.54435 -409.54435 -9.4884119e-09 3.5449843e-09 -7.359187e-09 -2.4651033e-08 -409.54435 0 Loop time of 32.0717 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 = -409.542841852 -409.544346366 -409.544346366 Force two-norm initial, final = 0.871881 2.69151e-11 Force max component initial, final = 0.591686 2.09558e-11 Final line search alpha, max atom move = 1 2.09558e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.724 | 29.724 | 29.724 | 0.0 | 92.68 Neigh | 0.8446 | 0.8446 | 0.8446 | 0.0 | 2.63 Comm | 0.46759 | 0.46759 | 0.46759 | 0.0 | 1.46 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.01 Other | | 1.033 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 647006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647006 -409.47672 -409.47672 129.22389 -523.31653 292.41283 618.57535 -409.47672 0 647100 -409.47788 -409.47788 -5.7308806 -25.314837 16.629839 -8.5076436 -409.47788 0 647200 -409.47789 -409.47789 0.59726969 -0.30728511 -0.56814545 2.6672396 -409.47789 0 647300 -409.47789 -409.47789 -0.12661786 0.096384901 -0.050279098 -0.42595937 -409.47789 0 647400 -409.47789 -409.47789 -0.0060312968 -0.0052209782 -0.0013592731 -0.011513639 -409.47789 0 647500 -409.47789 -409.47789 -4.6200364e-05 -3.8063841e-05 -2.7767738e-05 -7.2769513e-05 -409.47789 0 647600 -409.47789 -409.47789 -4.9524596e-07 7.8987722e-07 -1.8811828e-06 -3.9443231e-07 -409.47789 0 647662 -409.47789 -409.47789 -1.0361849e-07 -3.4951864e-07 5.3451863e-07 -4.9585547e-07 -409.47789 0 Loop time of 30.095 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476720991 -409.477886132 -409.477886132 Force two-norm initial, final = 0.752586 7.08936e-10 Force max component initial, final = 0.525972 4.54481e-10 Final line search alpha, max atom move = 1 4.54481e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 92.71 Neigh | 0.69782 | 0.69782 | 0.69782 | 0.0 | 2.32 Comm | 0.4616 | 0.4616 | 0.4616 | 0.0 | 1.53 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 1.033 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647662 -409.42436 -409.42436 103.10332 -402.80068 220.23828 491.87235 -409.42436 0 647700 -409.42505 -409.42505 -8.1991074 -0.75030951 -12.687932 -11.15908 -409.42505 0 647800 -409.42509 -409.42509 -0.76959634 0.070098392 -2.9944696 0.61558225 -409.42509 0 647900 -409.42509 -409.42509 -0.92472018 -1.2675201 -1.3664254 -0.14021502 -409.42509 0 647967 -409.42509 -409.42509 0.052246689 0.13371554 0.047540669 -0.024516136 -409.42509 0 Loop time of 14.3076 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.424356158 -409.425086062 -409.425086062 Force two-norm initial, final = 0.588407 0.00014199 Force max component initial, final = 0.418281 0.00011374 Final line search alpha, max atom move = 1 0.00011374 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 91.67 Neigh | 0.52773 | 0.52773 | 0.52773 | 0.0 | 3.69 Comm | 0.21203 | 0.21203 | 0.21203 | 0.0 | 1.48 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.01 Other | | 0.4514 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 647967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647967 -409.38931 -409.38931 69.244759 -263.13207 142.19362 328.67273 -409.38931 0 648000 -409.38962 -409.38962 -7.1727096 -12.295962 -6.3135332 -2.908634 -409.38962 0 648100 -409.38964 -409.38964 0.59406907 0.31765414 -1.5134032 2.9779562 -409.38964 0 648200 -409.38964 -409.38964 0.053926237 0.37971079 -0.25851064 0.040578562 -409.38964 0 648300 -409.38964 -409.38964 -0.01446064 0.020071142 -0.0039490571 -0.059504006 -409.38964 0 648400 -409.38964 -409.38964 -9.0872562e-05 -0.00012387163 8.1988149e-05 -0.00023073421 -409.38964 0 648500 -409.38964 -409.38964 1.249043e-06 -1.1239737e-05 1.1791448e-05 3.195418e-06 -409.38964 0 648555 -409.38964 -409.38964 1.4199978e-08 -4.7346832e-09 -1.1021413e-08 5.8356028e-08 -409.38964 0 Loop time of 26.9965 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 = -409.389310564 -409.389640809 -409.389640809 Force two-norm initial, final = 0.389086 6.65995e-11 Force max component initial, final = 0.279522 4.96269e-11 Final line search alpha, max atom move = 1 4.96269e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.232 | 25.232 | 25.232 | 0.0 | 93.46 Neigh | 0.34058 | 0.34058 | 0.34058 | 0.0 | 1.26 Comm | 0.4269 | 0.4269 | 0.4269 | 0.0 | 1.58 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.00 Other | | 0.9953 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 648555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648555 -409.37375 -409.37375 31.956459 -115.92373 61.31675 150.47636 -409.37375 0 648600 -409.37381 -409.37381 -7.3749294 -12.256469 -11.735045 1.8667255 -409.37381 0 648700 -409.37382 -409.37382 -2.1620081 -1.8055092 -4.007694 -0.67282108 -409.37382 0 648800 -409.37382 -409.37382 -0.047293535 -0.10707294 -0.10890242 0.074094759 -409.37382 0 648900 -409.37382 -409.37382 -0.0061532427 0.0012991862 0.0038036495 -0.023562564 -409.37382 0 649000 -409.37382 -409.37382 1.860362e-06 2.1558288e-06 2.1401804e-06 1.2850769e-06 -409.37382 0 649063 -409.37382 -409.37382 1.7383816e-08 4.3358562e-08 1.0285786e-07 -9.4064969e-08 -409.37382 0 Loop time of 23.0672 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 = -409.37374506 -409.373817603 -409.373817603 Force two-norm initial, final = 0.175175 1.50635e-10 Force max component initial, final = 0.127981 8.7481e-11 Final line search alpha, max atom move = 1 8.7481e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.719 | 21.719 | 21.719 | 0.0 | 94.16 Neigh | 0.18255 | 0.18255 | 0.18255 | 0.0 | 0.79 Comm | 0.32294 | 0.32294 | 0.32294 | 0.0 | 1.40 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.00 Other | | 0.841 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649063 -409.37852 -409.37852 -8.6297576 36.429648 -17.976368 -44.342552 -409.37852 0 649100 -409.37854 -409.37854 -4.1720812 -2.6890797 -10.801084 0.97392013 -409.37854 0 649200 -409.37854 -409.37854 0.99339976 3.6930711 0.26702881 -0.97990065 -409.37854 0 649300 -409.37854 -409.37854 -1.020918 -0.11151247 -1.6835733 -1.2676683 -409.37854 0 649400 -409.37854 -409.37854 -0.3398313 -0.86543426 -0.60791498 0.45385535 -409.37854 0 649428 -409.37854 -409.37854 -0.070245819 -0.026898733 -0.12287787 -0.060960852 -409.37854 0 Loop time of 16.6239 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 = -409.378524268 -409.378538192 -409.378538192 Force two-norm initial, final = 0.0546434 0.000160667 Force max component initial, final = 0.0377146 0.000104511 Final line search alpha, max atom move = 1 0.000104511 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.666 | 15.666 | 15.666 | 0.0 | 94.24 Neigh | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.83 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 1.05 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.13 Other | | 0.6244 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649428 -409.40337 -409.40337 -46.996675 184.48193 -96.758798 -228.71316 -409.40337 0 649500 -409.40354 -409.40354 8.5877739 12.381551 3.8166333 9.5651373 -409.40354 0 649600 -409.40354 -409.40354 -1.1234935 0.91304707 -1.750142 -2.5333856 -409.40354 0 649700 -409.40354 -409.40354 0.08941124 0.055602726 0.72784965 -0.51521866 -409.40354 0 649800 -409.40354 -409.40354 -0.012111288 -0.033097266 0.017005476 -0.020242075 -409.40354 0 649900 -409.40354 -409.40354 -0.00019852953 -0.0043413919 -0.0019437532 0.0056895566 -409.40354 0 649926 -409.40354 -409.40354 0.00054025438 0.0017006394 0.00084326436 -0.00092314064 -409.40354 0 Loop time of 22.7679 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 = -409.40337197 -409.403538797 -409.403538797 Force two-norm initial, final = 0.271115 7.55307e-06 Force max component initial, final = 0.194525 1.44626e-06 Final line search alpha, max atom move = 1 1.44626e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 94.79 Neigh | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.80 Comm | 0.28144 | 0.28144 | 0.28144 | 0.0 | 1.24 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.01 Other | | 0.721 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649926 -409.44677 -409.44677 -82.466037 325.8914 -173.8137 -399.47581 -409.44677 0 650000 -409.44725 -409.44725 -6.0894842 -14.970466 -7.7883909 4.4904047 -409.44725 0 650100 -409.44726 -409.44726 -1.1544781 -2.7997997 0.050399253 -0.71403384 -409.44726 0 650200 -409.44726 -409.44726 0.37637615 0.32147673 0.83517576 -0.027524033 -409.44726 0 650300 -409.44726 -409.44726 0.011883303 0.035062689 -0.081811044 0.082398265 -409.44726 0 650400 -409.44726 -409.44726 0.0014459707 -0.00039345063 0.0026173879 0.002113975 -409.44726 0 650433 -409.44726 -409.44726 -0.0003045772 -0.00012017303 -0.0005770309 -0.00021652768 -409.44726 0 Loop time of 23.5098 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 = -409.446765811 -409.447259849 -409.447259849 Force two-norm initial, final = 0.475988 1.65811e-06 Force max component initial, final = 0.339749 4.90765e-07 Final line search alpha, max atom move = 1 4.90765e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.75 | 21.75 | 21.75 | 0.0 | 92.51 Neigh | 0.50025 | 0.50025 | 0.50025 | 0.0 | 2.13 Comm | 0.39592 | 0.39592 | 0.39592 | 0.0 | 1.68 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.037855 | 0.037855 | 0.037855 | 0.0 | 0.16 Other | | 0.826 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 650433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650433 -409.50588 -409.50588 -112.72032 448.96651 -247.69823 -539.42925 -409.50588 0 650500 -409.50678 -409.50678 6.9999858 9.6791633 1.6754966 9.6452977 -409.50678 0 650600 -409.50679 -409.50679 0.83514933 0.72142977 0.84428559 0.93973264 -409.50679 0 650700 -409.50679 -409.50679 -0.0075306695 -0.035695951 -0.046707371 0.059811314 -409.50679 0 650800 -409.50679 -409.50679 0.00022805564 0.0049238966 -0.0043221954 8.2465756e-05 -409.50679 0 650900 -409.50679 -409.50679 7.4437277e-06 -0.00016714595 5.0201116e-05 0.00013927602 -409.50679 0 651000 -409.50679 -409.50679 -6.992181e-08 -7.6286345e-08 -7.3333167e-08 -6.0145918e-08 -409.50679 0 651100 -409.50679 -409.50679 3.7379689e-09 -9.6858468e-10 -1.2936015e-08 2.5118506e-08 -409.50679 0 651124 -409.50679 -409.50679 2.8278644e-08 1.6349023e-08 2.7887342e-08 4.0599566e-08 -409.50679 0 Loop time of 31.6621 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 = -409.50588114 -409.506793486 -409.506793486 Force two-norm initial, final = 0.650623 4.50974e-11 Force max component initial, final = 0.458746 3.45299e-11 Final line search alpha, max atom move = 1 3.45299e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.557 | 29.557 | 29.557 | 0.0 | 93.35 Neigh | 0.39848 | 0.39848 | 0.39848 | 0.0 | 1.26 Comm | 0.5848 | 0.5848 | 0.5848 | 0.0 | 1.85 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 1.12 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 651124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651124 -409.57646 -409.57646 -131.8037 555.13712 -313.05432 -637.49389 -409.57646 0 651200 -409.57773 -409.57773 -3.2740709 40.742917 -48.092567 -2.4725629 -409.57773 0 651300 -409.57776 -409.57776 0.18170316 -2.4411359 -0.81667184 3.8029173 -409.57776 0 651400 -409.57777 -409.57777 -0.68819774 1.2771775 -1.1448318 -2.1969389 -409.57777 0 651500 -409.57777 -409.57777 0.50543056 0.15811582 0.27072682 1.087449 -409.57777 0 651600 -409.57777 -409.57777 -0.064407378 0.042784422 -0.010951682 -0.22505487 -409.57777 0 651606 -409.57777 -409.57777 -0.014011417 -0.01507499 -0.011657389 -0.015301873 -409.57777 0 Loop time of 23.136 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 = -409.576458927 -409.577766023 -409.577766023 Force two-norm initial, final = 0.787052 2.4341e-05 Force max component initial, final = 0.542092 1.30133e-05 Final line search alpha, max atom move = 1 1.30133e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.726 | 20.726 | 20.726 | 0.0 | 89.58 Neigh | 1.1161 | 1.1161 | 1.1161 | 0.0 | 4.82 Comm | 0.47399 | 0.47399 | 0.47399 | 0.0 | 2.05 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.09 Other | | 0.7981 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 651606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651606 -409.65266 -409.65266 -140.02322 636.56648 -375.61621 -681.01992 -409.65266 0 651700 -409.65417 -409.65417 1.899357 12.452756 3.3218271 -10.076512 -409.65417 0 651800 -409.65419 -409.65419 -0.48628105 -3.0429298 -0.8761225 2.4602092 -409.65419 0 651900 -409.65419 -409.65419 -0.013458036 -0.045450299 -0.43212887 0.43720506 -409.65419 0 652000 -409.65419 -409.65419 0.0026927331 0.0079604097 -0.0015641887 0.0016819784 -409.65419 0 652100 -409.65419 -409.65419 -1.1841923e-06 -6.9281513e-06 4.5922821e-06 -1.2167078e-06 -409.65419 0 652192 -409.65419 -409.65419 -1.5971321e-07 -1.3794382e-07 -1.577887e-07 -1.8340711e-07 -409.65419 0 Loop time of 27.4037 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 = -409.652660923 -409.654193702 -409.654193702 Force two-norm initial, final = 0.875748 2.91464e-10 Force max component initial, final = 0.57904 1.55961e-10 Final line search alpha, max atom move = 1 1.55961e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.239 | 25.239 | 25.239 | 0.0 | 92.10 Neigh | 0.84694 | 0.84694 | 0.84694 | 0.0 | 3.09 Comm | 0.34651 | 0.34651 | 0.34651 | 0.0 | 1.26 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.9696 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 652192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652192 -409.72695 -409.72695 -140.44173 666.62309 -422.07678 -665.8715 -409.72695 0 652200 -409.72797 -409.72797 -22.81411 -68.055688 -59.21956 58.832917 -409.72797 0 652300 -409.72845 -409.72845 1.3998146 1.308533 5.0151681 -2.1242574 -409.72845 0 652400 -409.72845 -409.72845 -1.3555331 -0.48300689 0.1636265 -3.7472188 -409.72845 0 652500 -409.72845 -409.72845 0.20003297 0.486023 -0.2305097 0.34458561 -409.72845 0 652600 -409.72845 -409.72845 0.0028889053 0.0059580456 -0.0037365491 0.0064452194 -409.72845 0 652700 -409.72845 -409.72845 -0.019503434 -0.0056426209 0.0064251675 -0.059292849 -409.72845 0 652718 -409.72845 -409.72845 0.0053125837 0.0040696874 0.011171845 0.00069621844 -409.72845 0 Loop time of 24.5914 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 = -409.726954393 -409.728453693 -409.728453693 Force two-norm initial, final = 0.897282 1.41347e-05 Force max component initial, final = 0.566734 9.49894e-06 Final line search alpha, max atom move = 1 9.49894e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.552 | 22.552 | 22.552 | 0.0 | 91.71 Neigh | 0.75025 | 0.75025 | 0.75025 | 0.0 | 3.05 Comm | 0.26215 | 0.26215 | 0.26215 | 0.0 | 1.07 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.01 Other | | 1.026 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 63 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 : 652718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652718 -409.79047 -409.79047 -114.79781 669.75814 -455.12051 -559.03107 -409.79047 0 652800 -409.7916 -409.7916 -0.63848101 3.8662534 -2.6597054 -3.121991 -409.7916 0 652900 -409.79161 -409.79161 -4.2351931 -4.8803824 -1.0538597 -6.7713372 -409.79161 0 653000 -409.79161 -409.79161 -0.034797585 -0.018238089 0.022454834 -0.1086095 -409.79161 0 653100 -409.79161 -409.79161 -0.00045344824 -0.0029261329 0.0017134527 -0.00014766446 -409.79161 0 653189 -409.79161 -409.79161 1.60164e-05 1.3835098e-05 1.7371901e-05 1.6842201e-05 -409.79161 0 Loop time of 21.9516 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 = -409.7904658 -409.791608036 -409.791608036 Force two-norm initial, final = 0.851413 2.37826e-08 Force max component initial, final = 0.569335 1.47696e-08 Final line search alpha, max atom move = 1 1.47696e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.157 | 20.157 | 20.157 | 0.0 | 91.82 Neigh | 0.60715 | 0.60715 | 0.60715 | 0.0 | 2.77 Comm | 0.35169 | 0.35169 | 0.35169 | 0.0 | 1.60 Output | 0.020616 | 0.020616 | 0.020616 | 0.0 | 0.09 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.00 Other | | 0.8144 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 653189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653189 -409.83347 -409.83347 -80.280026 613.36432 -471.83512 -382.36928 -409.83347 0 653200 -409.83397 -409.83397 -11.536405 7.0383952 -25.78822 -15.859388 -409.83397 0 653300 -409.83408 -409.83408 -8.6323631 -9.0825051 14.444805 -31.259389 -409.83408 0 653400 -409.83408 -409.83408 -0.28975886 0.3855353 -0.45110204 -0.80370985 -409.83408 0 653500 -409.83408 -409.83408 0.0014741703 0.010313317 -0.10663501 0.1007442 -409.83408 0 653600 -409.83408 -409.83408 2.9827495e-05 7.0714376e-05 -0.00033225618 0.00035102429 -409.83408 0 653700 -409.83408 -409.83408 -3.4173599e-07 -1.089369e-06 -7.9672111e-07 8.6088214e-07 -409.83408 0 653800 -409.83408 -409.83408 -1.2273062e-08 -1.2602364e-08 1.5759259e-08 -3.9976082e-08 -409.83408 0 653856 -409.83408 -409.83408 -1.4058644e-08 1.1697594e-08 -2.2351722e-08 -3.1521804e-08 -409.83408 0 Loop time of 30.8516 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.833465044 -409.834078818 -409.834078818 Force two-norm initial, final = 0.74173 3.47835e-11 Force max component initial, final = 0.521349 2.6795e-11 Final line search alpha, max atom move = 1 2.6795e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.734 | 28.734 | 28.734 | 0.0 | 93.14 Neigh | 0.48218 | 0.48218 | 0.48218 | 0.0 | 1.56 Comm | 0.44558 | 0.44558 | 0.44558 | 0.0 | 1.44 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Other | | 1.188 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653856 -409.84689 -409.84689 -23.820208 515.91556 -468.46964 -118.90654 -409.84689 0 653900 -409.84706 -409.84706 1.4243074 1.2575016 2.0146357 1.0007849 -409.84706 0 654000 -409.84707 -409.84707 -4.4406443 -4.9597297 -4.5119274 -3.8502758 -409.84707 0 654100 -409.84707 -409.84707 0.40432284 0.4416504 0.71834371 0.052974406 -409.84707 0 654200 -409.84707 -409.84707 0.1321019 0.40335772 0.042588711 -0.04964074 -409.84707 0 654278 -409.84707 -409.84707 -0.051104431 -0.071660132 -0.0457361 -0.035917062 -409.84707 0 Loop time of 19.5435 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 = -409.846886404 -409.847070072 -409.847070072 Force two-norm initial, final = 0.602274 7.94305e-05 Force max component initial, final = 0.438492 6.08874e-05 Final line search alpha, max atom move = 1 6.08874e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.174 | 18.174 | 18.174 | 0.0 | 92.99 Neigh | 0.30471 | 0.30471 | 0.30471 | 0.0 | 1.56 Comm | 0.23993 | 0.23993 | 0.23993 | 0.0 | 1.23 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.01 Other | | 0.8234 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 654278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654278 -409.82387 -409.82387 45.532729 373.45222 -441.94716 205.09312 -409.82387 0 654300 -409.82408 -409.82408 -34.135282 -47.635486 -70.81062 16.04026 -409.82408 0 654400 -409.8241 -409.8241 0.82830776 -0.24924565 -0.73825804 3.472427 -409.8241 0 654500 -409.8241 -409.8241 0.0066680521 0.048646607 0.068384516 -0.097026967 -409.8241 0 654600 -409.8241 -409.8241 0.0035184059 -0.021747604 0.052664533 -0.020361712 -409.8241 0 654688 -409.8241 -409.8241 0.0049613332 0.0031770307 0.006871701 0.0048352679 -409.8241 0 Loop time of 19.0083 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823869702 -409.824100882 -409.824100882 Force two-norm initial, final = 0.525675 8.20481e-06 Force max component initial, final = 0.375617 5.84193e-06 Final line search alpha, max atom move = 1 5.84193e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.651 | 17.651 | 17.651 | 0.0 | 92.86 Neigh | 0.38136 | 0.38136 | 0.38136 | 0.0 | 2.01 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 1.06 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.7727 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 654688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654688 -409.76163 -409.76163 116.30777 195.50425 -400.49795 553.91701 -409.76163 0 654700 -409.76244 -409.76244 -153.69367 -304.95889 -126.83789 -29.284216 -409.76244 0 654800 -409.76263 -409.76263 8.7805424 26.70765 -9.2294036 8.8633808 -409.76263 0 654900 -409.76264 -409.76264 0.087444956 -0.17842808 0.49927302 -0.058510076 -409.76264 0 655000 -409.76264 -409.76264 -0.014126213 0.11173003 -0.083843397 -0.070265269 -409.76264 0 655100 -409.76264 -409.76264 -0.0091480046 -0.013714757 -0.0059366475 -0.0077926091 -409.76264 0 655200 -409.76264 -409.76264 1.270705e-06 4.8319001e-06 7.9067221e-07 -1.8104574e-06 -409.76264 0 655266 -409.76264 -409.76264 2.7666461e-07 3.2628999e-07 3.5469605e-07 1.4900778e-07 -409.76264 0 Loop time of 26.7379 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 = -409.761629464 -409.762639204 -409.762639204 Force two-norm initial, final = 0.625281 4.31395e-10 Force max component initial, final = 0.470798 3.01555e-10 Final line search alpha, max atom move = 1 3.01555e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 92.65 Neigh | 0.54686 | 0.54686 | 0.54686 | 0.0 | 2.05 Comm | 0.55018 | 0.55018 | 0.55018 | 0.0 | 2.06 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.08 Other | | 0.846 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655266 -409.66218 -409.66218 190.63424 8.2142974 -343.49684 907.18526 -409.66218 0 655300 -409.66448 -409.66448 2.5324708 -16.991277 45.484556 -20.895866 -409.66448 0 655400 -409.66466 -409.66466 -3.9064832 -2.3571142 -2.24449 -7.1178453 -409.66466 0 655500 -409.66466 -409.66466 0.22923378 -0.2750963 0.39869133 0.56410631 -409.66466 0 655600 -409.66466 -409.66466 0.093649109 -0.0063610187 0.084746708 0.20256164 -409.66466 0 655700 -409.66466 -409.66466 -0.018662818 -0.047202098 0.022949646 -0.031736001 -409.66466 0 655800 -409.66466 -409.66466 0.0013290373 0.0011046545 0.0016069649 0.0012754925 -409.66466 0 655900 -409.66466 -409.66466 -2.2708357e-05 -0.00017778569 1.5379181e-05 9.4281441e-05 -409.66466 0 655937 -409.66466 -409.66466 6.536213e-05 0.00021884119 1.2593676e-05 -3.5348481e-05 -409.66466 0 Loop time of 31.113 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 = -409.66217891 -409.664661976 -409.664661976 Force two-norm initial, final = 0.863849 2.01411e-07 Force max component initial, final = 0.771124 1.86052e-07 Final line search alpha, max atom move = 1 1.86052e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.811 | 28.811 | 28.811 | 0.0 | 92.60 Neigh | 0.65276 | 0.65276 | 0.65276 | 0.0 | 2.10 Comm | 0.51632 | 0.51632 | 0.51632 | 0.0 | 1.66 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.07 Other | | 1.11 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 655937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655937 -409.53201 -409.53201 250.17689 -174.7574 -282.48578 1207.7739 -409.53201 0 656000 -409.5361 -409.5361 11.456031 13.082014 1.2126299 20.073448 -409.5361 0 656100 -409.53626 -409.53626 5.6687542 7.48033 5.433683 4.0922497 -409.53626 0 656200 -409.53626 -409.53626 -1.4477646 -2.3051312 -1.2194852 -0.81867723 -409.53626 0 656300 -409.53626 -409.53626 0.24205859 -0.078888665 0.14638373 0.65868069 -409.53626 0 656400 -409.53626 -409.53626 0.00051056818 -0.026916425 0.01788211 0.01056602 -409.53626 0 656401 -409.53626 -409.53626 0.0018925236 0.0028920083 0.0055386428 -0.0027530803 -409.53626 0 Loop time of 22.049 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 = -409.532009376 -409.536263432 -409.536263432 Force two-norm initial, final = 1.11811 7.24677e-06 Force max component initial, final = 1.02678 4.7099e-06 Final line search alpha, max atom move = 1 4.7099e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 90.87 Neigh | 0.90425 | 0.90425 | 0.90425 | 0.0 | 4.10 Comm | 0.31198 | 0.31198 | 0.31198 | 0.0 | 1.41 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.10 Other | | 0.7747 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 656401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656401 -409.38034 -409.38034 293.92095 -332.29715 -222.3072 1436.3672 -409.38034 0 656500 -409.38616 -409.38616 -6.5142473 -4.0827985 -10.346471 -5.1134721 -409.38616 0 656600 -409.38617 -409.38617 0.10233557 -2.1246327 0.18492457 2.2467148 -409.38617 0 656700 -409.38617 -409.38617 0.074554454 0.49558879 0.29317045 -0.56509587 -409.38617 0 656800 -409.38617 -409.38617 -0.0037379801 -0.028258599 0.010765928 0.0062787304 -409.38617 0 656900 -409.38617 -409.38617 -0.00099883898 -0.00028257299 -0.00062390096 -0.002090043 -409.38617 0 656949 -409.38617 -409.38617 0.00055421811 0.00080874178 0.00071246637 0.00014144618 -409.38617 0 Loop time of 25.6583 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 = -409.380340492 -409.386167538 -409.386167538 Force two-norm initial, final = 1.33008 1.80767e-06 Force max component initial, final = 1.22136 6.87986e-07 Final line search alpha, max atom move = 1 6.87986e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.335 | 23.335 | 23.335 | 0.0 | 90.95 Neigh | 0.72035 | 0.72035 | 0.72035 | 0.0 | 2.81 Comm | 0.63998 | 0.63998 | 0.63998 | 0.0 | 2.49 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.021872 | 0.021872 | 0.021872 | 0.0 | 0.09 Other | | 0.9408 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656949 -409.21735 -409.21735 319.12403 -453.14117 -166.73781 1577.2511 -409.21735 0 657000 -409.22391 -409.22391 -47.006349 -91.760444 -15.18702 -34.071584 -409.22391 0 657100 -409.22415 -409.22415 -2.1735256 -0.99104763 -8.266929 2.7373998 -409.22415 0 657200 -409.22415 -409.22415 0.43932857 1.6243921 1.0848232 -1.3912297 -409.22415 0 657300 -409.22415 -409.22415 -0.33651243 -0.39418273 -0.2465088 -0.36884576 -409.22415 0 657400 -409.22415 -409.22415 -0.030925429 -0.011399209 0.034577717 -0.11595479 -409.22415 0 657500 -409.22415 -409.22415 -0.064109273 -0.064352063 -0.057078708 -0.070897049 -409.22415 0 657600 -409.22415 -409.22415 0.0163035 0.016574753 0.018823624 0.013512122 -409.22415 0 657700 -409.22415 -409.22415 -0.012441069 -0.024655748 -0.00046377239 -0.012203686 -409.22415 0 657708 -409.22415 -409.22415 0.00024169588 0.002960108 -6.3884388e-05 -0.002171136 -409.22415 0 Loop time of 35.2476 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.217346332 -409.224154264 -409.224154264 Force two-norm initial, final = 1.46966 4.12418e-06 Force max component initial, final = 1.34147 2.5189e-06 Final line search alpha, max atom move = 1 2.5189e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.566 | 32.566 | 32.566 | 0.0 | 92.39 Neigh | 0.87801 | 0.87801 | 0.87801 | 0.0 | 2.49 Comm | 0.47095 | 0.47095 | 0.47095 | 0.0 | 1.34 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.01 Other | | 1.331 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 657708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657708 -409.05254 -409.05254 327.71718 -524.35871 -121.50073 1629.011 -409.05254 0 657800 -409.05949 -409.05949 7.414891 -3.0494982 18.104227 7.1899443 -409.05949 0 657900 -409.05958 -409.05958 -0.29825537 -0.5984246 -0.55882163 0.26248012 -409.05958 0 658000 -409.05958 -409.05958 -0.96344981 -0.99859464 -0.41755703 -1.4741978 -409.05958 0 658100 -409.05958 -409.05958 0.082391722 -0.056574339 0.063854923 0.23989458 -409.05958 0 658200 -409.05958 -409.05958 -0.0013374796 0.019507841 -0.02438571 0.00086542961 -409.05958 0 658231 -409.05958 -409.05958 -0.00041319974 -0.00063250823 -0.00019252421 -0.00041456678 -409.05958 0 Loop time of 24.6851 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 = -409.052538609 -409.059579956 -409.059579956 Force two-norm initial, final = 1.52662 1.14744e-06 Force max component initial, final = 1.38586 5.38391e-07 Final line search alpha, max atom move = 1 5.38391e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.56 | 22.56 | 22.56 | 0.0 | 91.39 Neigh | 0.91241 | 0.91241 | 0.91241 | 0.0 | 3.70 Comm | 0.34634 | 0.34634 | 0.34634 | 0.0 | 1.40 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.01 Other | | 0.8648 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 658231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658231 -409.0177 -409.0177 81.38 -5.4856819 -154.42094 404.04662 -409.0177 0 658300 -409.01813 -409.01813 -7.5635305 -1.6687165 -6.6497381 -14.372137 -409.01813 0 658400 -409.01814 -409.01814 1.4443328 4.1235271 0.26798836 -0.058516997 -409.01814 0 658500 -409.01814 -409.01814 0.59579534 1.215387 0.99608027 -0.42408129 -409.01814 0 658600 -409.01814 -409.01814 -0.018496091 -0.020517299 -0.0089376025 -0.026033371 -409.01814 0 658700 -409.01814 -409.01814 0.0052394502 -0.0059578257 -0.0040943626 0.025770539 -409.01814 0 658800 -409.01814 -409.01814 -0.00052727211 -0.00052229667 0.0001364983 -0.0011960179 -409.01814 0 658900 -409.01814 -409.01814 5.005205e-06 1.629796e-05 -9.7340309e-06 8.4516859e-06 -409.01814 0 659000 -409.01814 -409.01814 7.3946851e-08 5.189436e-07 7.5921865e-07 -1.0563217e-06 -409.01814 0 659100 -409.01814 -409.01814 -8.1802132e-09 -1.2542263e-08 -4.4729501e-09 -7.5254269e-09 -409.01814 0 659177 -409.01814 -409.01814 1.3232064e-09 5.3098566e-10 2.1435565e-09 1.2950771e-09 -409.01814 0 Loop time of 43.3687 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 = -409.017704638 -409.018142139 -409.018142139 Force two-norm initial, final = 0.384144 3.21555e-12 Force max component initial, final = 0.343835 1.82435e-12 Final line search alpha, max atom move = 1 1.82435e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.652 | 40.652 | 40.652 | 0.0 | 93.74 Neigh | 0.58739 | 0.58739 | 0.58739 | 0.0 | 1.35 Comm | 0.47462 | 0.47462 | 0.47462 | 0.0 | 1.09 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.03915 | 0.03915 | 0.03915 | 0.0 | 0.09 Other | | 1.615 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 659177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659177 -408.84804 -408.84804 326.83189 -551.03416 -112.96498 1644.4948 -408.84804 0 659200 -408.85434 -408.85434 -33.706195 -35.930493 -42.030177 -23.157914 -408.85434 0 659300 -408.85497 -408.85497 17.974786 22.697697 11.39557 19.831092 -408.85497 0 659400 -408.85497 -408.85497 0.68517597 -0.54038676 0.33805865 2.257856 -408.85497 0 659500 -408.85497 -408.85497 -0.77472376 -1.2406763 -0.2276913 -0.8558037 -408.85497 0 659600 -408.85497 -408.85497 0.065858278 0.24260406 -0.21830646 0.17327723 -408.85497 0 659700 -408.85497 -408.85497 -0.0029390936 -0.0049671041 0.00064950891 -0.0044996857 -408.85497 0 659757 -408.85497 -408.85497 0.0032081003 0.0039944435 0.0012190983 0.0044107592 -408.85497 0 Loop time of 27.1048 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 = -408.848042186 -408.854974259 -408.854974259 Force two-norm initial, final = 1.54503 9.38072e-06 Force max component initial, final = 1.39953 3.75305e-06 Final line search alpha, max atom move = 1 3.75305e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 92.06 Neigh | 0.86212 | 0.86212 | 0.86212 | 0.0 | 3.18 Comm | 0.33022 | 0.33022 | 0.33022 | 0.0 | 1.22 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.021813 | 0.021813 | 0.021813 | 0.0 | 0.08 Other | | 0.9365 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 659757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659757 -408.69931 -408.69931 302.11758 -538.92751 -78.999285 1524.2795 -408.69931 0 659800 -408.70492 -408.70492 -23.429743 -14.161367 -5.451113 -50.67675 -408.70492 0 659900 -408.70515 -408.70515 -6.036623 -8.9543877 -5.1261055 -4.0293757 -408.70515 0 660000 -408.70516 -408.70516 -0.82108313 -1.7789631 1.7205354 -2.4048217 -408.70516 0 660100 -408.70516 -408.70516 -0.44018896 -0.017606601 -0.54340464 -0.75955563 -408.70516 0 660200 -408.70516 -408.70516 -0.014242581 -0.090107635 -0.00096200283 0.048341895 -408.70516 0 660300 -408.70516 -408.70516 -0.011152701 -0.0066162705 0.013730596 -0.040572429 -408.70516 0 660400 -408.70516 -408.70516 0.002816211 0.0096503679 0.0043632345 -0.0055649693 -408.70516 0 660471 -408.70516 -408.70516 1.7956775e-06 0.00057370584 0.00068168011 -0.0012499989 -408.70516 0 Loop time of 33.1169 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 = -408.699310497 -408.705158219 -408.705158219 Force two-norm initial, final = 1.43787 1.4161e-06 Force max component initial, final = 1.2976 1.06395e-06 Final line search alpha, max atom move = 1 1.06395e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.584 | 30.584 | 30.584 | 0.0 | 92.35 Neigh | 0.78783 | 0.78783 | 0.78783 | 0.0 | 2.38 Comm | 0.4659 | 0.4659 | 0.4659 | 0.0 | 1.41 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.06 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.01 Other | | 1.257 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 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 : 660471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660471 -408.56894 -408.56894 266.82527 -497.35892 -54.278636 1352.1134 -408.56894 0 660500 -408.57311 -408.57311 -44.542508 53.80085 -160.66491 -26.763468 -408.57311 0 660600 -408.57346 -408.57346 0.45716216 1.3821544 -0.43713236 0.42646444 -408.57346 0 660700 -408.57347 -408.57347 1.4988301 4.3652082 -3.9796054 4.1108874 -408.57347 0 660800 -408.57347 -408.57347 0.90137434 1.2982082 0.083911059 1.3220038 -408.57347 0 660900 -408.57347 -408.57347 -0.061334004 -0.0096247977 0.078356251 -0.25273347 -408.57347 0 661000 -408.57347 -408.57347 -0.00028737957 0.0031824485 -0.0011870749 -0.0028575124 -408.57347 0 661100 -408.57347 -408.57347 -9.6338696e-05 -5.6295471e-05 -0.00011422832 -0.0001184923 -408.57347 0 661200 -408.57347 -408.57347 5.2209843e-08 -2.5418512e-07 -2.1443577e-07 6.2525042e-07 -408.57347 0 661300 -408.57347 -408.57347 4.2833913e-09 2.2085444e-09 6.1351037e-09 4.5065258e-09 -408.57347 0 661307 -408.57347 -408.57347 -2.8148858e-09 -6.7237549e-10 5.2806334e-09 -1.3052915e-08 -408.57347 0 Loop time of 38.4974 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 = -408.568944133 -408.573466637 -408.573466637 Force two-norm initial, final = 1.27969 1.62109e-11 Force max component initial, final = 1.15136 1.11135e-11 Final line search alpha, max atom move = 1 1.11135e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.756 | 35.756 | 35.756 | 0.0 | 92.88 Neigh | 0.66317 | 0.66317 | 0.66317 | 0.0 | 1.72 Comm | 0.57059 | 0.57059 | 0.57059 | 0.0 | 1.48 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.01 Other | | 1.505 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 661307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661307 -408.46017 -408.46017 222.73209 -431.93272 -37.069057 1137.198 -408.46017 0 661400 -408.46332 -408.46332 2.2990355 -6.2681142 9.4552484 3.7099722 -408.46332 0 661500 -408.46334 -408.46334 1.3156774 4.7522683 1.0521895 -1.8574257 -408.46334 0 661600 -408.46334 -408.46334 1.086407 3.1251937 2.1120864 -1.9780593 -408.46334 0 661700 -408.46334 -408.46334 0.13233192 -0.28862746 1.0809102 -0.39528695 -408.46334 0 661800 -408.46334 -408.46334 -0.12038311 -0.20700643 -0.096414933 -0.057727986 -408.46334 0 661900 -408.46334 -408.46334 0.0017623552 0.0033906478 0.00075729946 0.0011391183 -408.46334 0 662000 -408.46334 -408.46334 -0.0004555357 -0.00075150769 -0.00032490149 -0.00029019794 -408.46334 0 662100 -408.46334 -408.46334 -9.7458909e-09 -2.6536214e-08 3.3571277e-08 -3.6272736e-08 -408.46334 0 662165 -408.46334 -408.46334 1.4075995e-08 -1.5673629e-08 3.2768907e-08 2.5132708e-08 -408.46334 0 Loop time of 39.6591 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 = -408.46016958 -408.463337167 -408.463337167 Force two-norm initial, final = 1.07962 3.80414e-11 Force max component initial, final = 0.968598 2.79149e-11 Final line search alpha, max atom move = 1 2.79149e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.835 | 36.835 | 36.835 | 0.0 | 92.88 Neigh | 0.74216 | 0.74216 | 0.74216 | 0.0 | 1.87 Comm | 0.62342 | 0.62342 | 0.62342 | 0.0 | 1.57 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.01 Other | | 1.456 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 662165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662165 -408.37526 -408.37526 174.59532 -344.28247 -23.945364 892.01379 -408.37526 0 662200 -408.37707 -408.37707 -6.5786011 -8.7872744 -22.87011 11.921581 -408.37707 0 662300 -408.3772 -408.3772 -3.5861846 -1.9740627 -7.1787314 -1.6057596 -408.3772 0 662400 -408.3772 -408.3772 0.59635671 2.1014357 -0.88346424 0.57109865 -408.3772 0 662500 -408.3772 -408.3772 0.7196226 1.042165 0.66961722 0.44708562 -408.3772 0 662600 -408.3772 -408.3772 -0.00094363349 -0.0038789829 -0.0047818302 0.0058299126 -408.3772 0 662700 -408.3772 -408.3772 -0.00011665387 -0.00011410377 -0.00015069355 -8.5164295e-05 -408.3772 0 662800 -408.3772 -408.3772 -3.2929725e-07 2.7036016e-06 -2.7640764e-06 -9.2741688e-07 -408.3772 0 662890 -408.3772 -408.3772 -9.4380777e-09 -9.5619151e-09 -9.2706836e-09 -9.4816345e-09 -408.3772 0 Loop time of 33.514 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 = -408.375255408 -408.377197351 -408.377197351 Force two-norm initial, final = 0.848254 1.90629e-11 Force max component initial, final = 0.759929 8.14843e-12 Final line search alpha, max atom move = 1 8.14843e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.125 | 31.125 | 31.125 | 0.0 | 92.87 Neigh | 0.71798 | 0.71798 | 0.71798 | 0.0 | 2.14 Comm | 0.38845 | 0.38845 | 0.38845 | 0.0 | 1.16 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.05 Other | | 1.264 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 62 Dangerous builds = 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 : 662890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662890 -408.31565 -408.31565 125.30109 -241.61047 -13.605674 631.11941 -408.31565 0 662900 -408.31642 -408.31642 21.937805 24.610054 10.677007 30.526356 -408.31642 0 663000 -408.31662 -408.31662 -14.649634 -9.9842647 2.2615612 -36.226198 -408.31662 0 663100 -408.31662 -408.31662 1.2395653 0.53541273 3.334981 -0.15169783 -408.31662 0 663200 -408.31662 -408.31662 -0.70680352 -1.2400062 -0.60938032 -0.27102403 -408.31662 0 663300 -408.31662 -408.31662 0.089110635 0.081118924 0.13560444 0.050608543 -408.31662 0 663400 -408.31662 -408.31662 0.0033050492 0.0050760756 0.0013194041 0.0035196679 -408.31662 0 663500 -408.31662 -408.31662 8.8108199e-06 3.038669e-06 3.1856097e-05 -8.4623064e-06 -408.31662 0 663600 -408.31662 -408.31662 1.188031e-08 -6.7896549e-07 7.5421354e-07 -3.9607118e-08 -408.31662 0 663700 -408.31662 -408.31662 1.8486008e-08 1.5598909e-08 4.5810911e-08 -5.9517963e-09 -408.31662 0 663716 -408.31662 -408.31662 1.527525e-08 2.8876774e-08 2.3877303e-08 -6.9283279e-09 -408.31662 0 Loop time of 38.0916 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 = -408.31565357 -408.316622951 -408.316622951 Force two-norm initial, final = 0.599343 3.7833e-11 Force max component initial, final = 0.537759 2.46102e-11 Final line search alpha, max atom move = 1 2.46102e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.598 | 35.598 | 35.598 | 0.0 | 93.45 Neigh | 0.64892 | 0.64892 | 0.64892 | 0.0 | 1.70 Comm | 0.43896 | 0.43896 | 0.43896 | 0.0 | 1.15 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 0.01 Other | | 1.403 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 58 Dangerous builds = 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 : 663716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663716 -408.28231 -408.28231 66.875869 -139.46022 -9.2010544 349.28888 -408.28231 0 663800 -408.28261 -408.28261 2.2817114 -3.3978439 4.7625704 5.4804079 -408.28261 0 663900 -408.28262 -408.28262 0.019164316 -0.17371575 1.8442629 -1.6130542 -408.28262 0 664000 -408.28262 -408.28262 -0.15648906 0.20316241 -0.18995076 -0.48267884 -408.28262 0 664100 -408.28262 -408.28262 4.0006843e-05 0.00066270185 -0.00086168748 0.00031900616 -408.28262 0 664200 -408.28262 -408.28262 -1.5792176e-09 -5.5038259e-09 -2.1060954e-08 2.1827127e-08 -408.28262 0 664300 -408.28262 -408.28262 3.067694e-08 6.3782195e-08 -5.8020385e-09 3.4050663e-08 -408.28262 0 664400 -408.28262 -408.28262 -1.1172193e-08 -1.4680794e-08 -1.5585315e-08 -3.2504716e-09 -408.28262 0 664449 -408.28262 -408.28262 1.2796977e-09 -1.122782e-09 3.1827822e-11 4.9300472e-09 -408.28262 0 Loop time of 33.6384 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 = -408.282305612 -408.282618652 -408.282618652 Force two-norm initial, final = 0.334128 7.39578e-12 Force max component initial, final = 0.297656 4.20117e-12 Final line search alpha, max atom move = 1 4.20117e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.506 | 31.506 | 31.506 | 0.0 | 93.66 Neigh | 0.43481 | 0.43481 | 0.43481 | 0.0 | 1.29 Comm | 0.30503 | 0.30503 | 0.30503 | 0.0 | 0.91 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0019505 | 0.0019505 | 0.0019505 | 0.0 | 0.01 Other | | 1.39 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664449 -408.27565 -408.27565 14.120566 -26.870075 -2.4479748 71.679749 -408.27565 0 664500 -408.27567 -408.27567 1.5391736 0.48792463 6.1179218 -1.9883256 -408.27567 0 664600 -408.27567 -408.27567 -0.028620844 -0.054789023 -0.79247849 0.76140498 -408.27567 0 664700 -408.27567 -408.27567 0.071630377 -0.074646197 0.3581938 -0.068656475 -408.27567 0 664800 -408.27567 -408.27567 0.10866358 0.15775226 0.16148703 0.0067514342 -408.27567 0 664900 -408.27567 -408.27567 -0.0084610367 0.0018648331 0.0079098368 -0.03515778 -408.27567 0 665000 -408.27567 -408.27567 -0.00015862403 -8.8771523e-05 -0.00022807295 -0.00015902762 -408.27567 0 665046 -408.27567 -408.27567 1.432663e-06 1.8928168e-07 -2.9820781e-05 3.3929488e-05 -408.27567 0 Loop time of 27.0848 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 = -408.275646277 -408.275673582 -408.275673582 Force two-norm initial, final = 0.0709524 4.2849e-08 Force max component initial, final = 0.0610881 2.89158e-08 Final line search alpha, max atom move = 1 2.89158e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.594 | 25.594 | 25.594 | 0.0 | 94.50 Neigh | 0.089162 | 0.089162 | 0.089162 | 0.0 | 0.33 Comm | 0.35642 | 0.35642 | 0.35642 | 0.0 | 1.32 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.01 Other | | 1.043 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665046 -408.29579 -408.29579 -37.653888 85.609937 4.3228998 -202.8945 -408.29579 0 665100 -408.29591 -408.29591 5.7411758 19.812394 2.8037303 -5.3925965 -408.29591 0 665200 -408.29591 -408.29591 -1.4086869 0.5403352 -2.9438547 -1.8225413 -408.29591 0 665300 -408.29591 -408.29591 1.2434377 2.4197086 0.30539209 1.0052123 -408.29591 0 665400 -408.29591 -408.29591 -0.063322048 -0.080667845 -0.044653994 -0.064644306 -408.29591 0 665450 -408.29591 -408.29591 -0.015272235 -0.027767697 0.032499089 -0.050548096 -408.29591 0 Loop time of 18.7719 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.295794201 -408.29591192 -408.29591192 Force two-norm initial, final = 0.196294 6.44684e-05 Force max component initial, final = 0.172917 4.30803e-05 Final line search alpha, max atom move = 1 4.30803e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 92.43 Neigh | 0.42652 | 0.42652 | 0.42652 | 0.0 | 2.27 Comm | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.01 Other | | 0.702 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 38 Dangerous builds = 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 : 665450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665450 -408.34243 -408.34243 -93.453502 189.02222 9.0816938 -478.46442 -408.34243 0 665500 -408.34298 -408.34298 -6.7808171 -11.049975 -6.9587047 -2.333771 -408.34298 0 665600 -408.34301 -408.34301 -0.39620477 -0.4334025 0.30973513 -1.0649469 -408.34301 0 665700 -408.34301 -408.34301 0.4013062 0.16877429 1.4461257 -0.41098142 -408.34301 0 665800 -408.34301 -408.34301 0.10356607 0.61543448 0.27941281 -0.58414907 -408.34301 0 665900 -408.34301 -408.34301 0.090949221 0.07169544 0.14344825 0.057703974 -408.34301 0 666000 -408.34301 -408.34301 -0.0016025705 0.0065453873 -0.0034233397 -0.0079297591 -408.34301 0 666100 -408.34301 -408.34301 -5.148456e-05 -0.00011734106 -4.9298085e-05 1.2185468e-05 -408.34301 0 666200 -408.34301 -408.34301 5.9200522e-07 3.6355463e-06 3.4421277e-06 -5.3016584e-06 -408.34301 0 666300 -408.34301 -408.34301 8.3230847e-09 1.7904944e-08 6.2503792e-09 8.1393097e-10 -408.34301 0 666307 -408.34301 -408.34301 -1.913538e-08 1.0114741e-08 -9.2432008e-08 2.4911126e-08 -408.34301 0 Loop time of 39.3565 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 = -408.342433393 -408.343014506 -408.343014506 Force two-norm initial, final = 0.456259 8.39616e-11 Force max component initial, final = 0.407755 7.87668e-11 Final line search alpha, max atom move = 1 7.87668e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.71 | 36.71 | 36.71 | 0.0 | 93.28 Neigh | 0.53862 | 0.53862 | 0.53862 | 0.0 | 1.37 Comm | 0.56595 | 0.56595 | 0.56595 | 0.0 | 1.44 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.01 Other | | 1.539 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666307 -408.41489 -408.41489 -143.85485 284.46447 18.333248 -734.36226 -408.41489 0 666400 -408.41624 -408.41624 11.853996 10.521187 1.0811031 23.959699 -408.41624 0 666500 -408.41626 -408.41626 -0.16379575 -1.147244 1.7792454 -1.1233887 -408.41626 0 666600 -408.41626 -408.41626 0.14393635 -1.3119248 0.82507076 0.91866314 -408.41626 0 666700 -408.41626 -408.41626 0.098423559 0.91036374 -0.52203869 -0.093054375 -408.41626 0 666800 -408.41626 -408.41626 0.0068161777 0.017123707 0.0035446296 -0.00021980407 -408.41626 0 666821 -408.41626 -408.41626 -0.010263464 0.038694355 -0.075576177 0.0060914304 -408.41626 0 Loop time of 24.1387 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 = -408.414887213 -408.416260676 -408.416260676 Force two-norm initial, final = 0.698476 7.38809e-05 Force max component initial, final = 0.625774 6.43943e-05 Final line search alpha, max atom move = 1 6.43943e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.133 | 22.133 | 22.133 | 0.0 | 91.69 Neigh | 0.77958 | 0.77958 | 0.77958 | 0.0 | 3.23 Comm | 0.3189 | 0.3189 | 0.3189 | 0.0 | 1.32 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.01 Other | | 0.9056 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666821 -408.51197 -408.51197 -191.52323 371.79395 27.457871 -973.82151 -408.51197 0 666900 -408.51433 -408.51433 -16.631717 -39.090902 -31.009518 20.205269 -408.51433 0 667000 -408.5144 -408.5144 0.84997637 -1.7293532 -3.4123311 7.6916133 -408.5144 0 667100 -408.5144 -408.5144 -2.0110034 -1.059223 -1.0268068 -3.9469803 -408.5144 0 667200 -408.5144 -408.5144 -0.15458284 -0.11070464 -0.30996948 -0.043074394 -408.5144 0 667300 -408.5144 -408.5144 -0.0053243432 0.039770998 -0.037913864 -0.017830164 -408.5144 0 667388 -408.5144 -408.5144 -0.001729952 -0.016477923 0.0082226064 0.0030654604 -408.5144 0 Loop time of 27.0078 on 1 procs for 567 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 = -408.511968721 -408.514404332 -408.514404332 Force two-norm initial, final = 0.924504 1.65737e-05 Force max component initial, final = 0.829703 1.40346e-05 Final line search alpha, max atom move = 1 1.40346e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.305 | 24.305 | 24.305 | 0.0 | 89.99 Neigh | 1.1001 | 1.1001 | 1.1001 | 0.0 | 4.07 Comm | 0.47509 | 0.47509 | 0.47509 | 0.0 | 1.76 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 1.126 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 667388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667388 -408.63183 -408.63183 -233.1999 439.8541 42.991474 -1182.4453 -408.63183 0 667400 -408.63464 -408.63464 -127.88861 -181.67899 -32.735803 -169.25104 -408.63464 0 667500 -408.63549 -408.63549 2.3129685 0.325441 5.0122081 1.6012565 -408.63549 0 667600 -408.6355 -408.6355 -0.077760747 -0.29092813 -0.49976418 0.55741007 -408.6355 0 667700 -408.6355 -408.6355 -0.0405219 0.050754839 0.00961268 -0.18193322 -408.6355 0 667800 -408.6355 -408.6355 -0.0012507018 0.0021964614 -0.010497452 0.004548885 -408.6355 0 667900 -408.6355 -408.6355 -8.9178436e-06 -9.481395e-06 -1.2018125e-05 -5.2540114e-06 -408.6355 0 667992 -408.6355 -408.6355 -1.4345537e-07 -1.4204799e-08 -2.3307547e-07 -1.8308583e-07 -408.6355 0 Loop time of 28.0317 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.6318281 -408.63549805 -408.63549805 Force two-norm initial, final = 1.11977 2.59703e-10 Force max component initial, final = 1.00726 1.9851e-10 Final line search alpha, max atom move = 1 1.9851e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.888 | 25.888 | 25.888 | 0.0 | 92.35 Neigh | 0.58467 | 0.58467 | 0.58467 | 0.0 | 2.09 Comm | 0.55034 | 0.55034 | 0.55034 | 0.0 | 1.96 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 1.006 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667992 -408.77171 -408.77171 -271.63277 483.08005 61.401975 -1359.3803 -408.77171 0 668000 -408.77506 -408.77506 -28.846648 23.795756 175.17409 -285.50979 -408.77506 0 668100 -408.7766 -408.7766 2.646976 25.609525 -37.757 20.088403 -408.7766 0 668200 -408.77666 -408.77666 -0.52909771 -0.4908945 -0.12469163 -0.971707 -408.77666 0 668300 -408.77666 -408.77666 1.2029676 0.25182305 2.4259771 0.93110254 -408.77666 0 668400 -408.77666 -408.77666 -0.00025383853 -0.00064174112 -0.00025766327 0.00013788881 -408.77666 0 668500 -408.77666 -408.77666 -1.9582873e-05 -3.2490088e-05 4.1926118e-06 -3.0451145e-05 -408.77666 0 668600 -408.77666 -408.77666 -2.0260002e-08 -3.4869401e-08 -3.5103504e-08 9.1928987e-09 -408.77666 0 668669 -408.77666 -408.77666 2.1617249e-09 -3.1650203e-09 -9.165669e-10 1.0566762e-08 -408.77666 0 Loop time of 32.0557 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 = -408.771713716 -408.776664073 -408.776664073 Force two-norm initial, final = 1.28159 1.57066e-11 Force max component initial, final = 1.1577 9.00031e-12 Final line search alpha, max atom move = 1 9.00031e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.171 | 29.171 | 29.171 | 0.0 | 91.00 Neigh | 1.2583 | 1.2583 | 1.2583 | 0.0 | 3.93 Comm | 0.37903 | 0.37903 | 0.37903 | 0.0 | 1.18 Output | 0.016714 | 0.016714 | 0.016714 | 0.0 | 0.05 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.07 Other | | 1.208 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668669 -408.92774 -408.92774 -297.78292 508.351 88.006994 -1489.7068 -408.92774 0 668700 -408.93308 -408.93308 24.497435 17.412675 -114.79454 170.87417 -408.93308 0 668800 -408.93381 -408.93381 -87.519457 -65.902639 -92.110051 -104.54568 -408.93381 0 668900 -408.93383 -408.93383 -2.5890435 -2.0094454 -2.508192 -3.2494931 -408.93383 0 669000 -408.93383 -408.93383 -2.5384861 -2.3176752 -1.4981732 -3.7996098 -408.93383 0 669100 -408.93383 -408.93383 -0.025933308 0.010973071 -0.0025261895 -0.086246805 -408.93383 0 669200 -408.93383 -408.93383 -0.061394302 -0.071150889 -0.053819291 -0.059212727 -408.93383 0 669205 -408.93383 -408.93383 0.039161747 0.056518486 0.016495809 0.044470945 -408.93383 0 Loop time of 25.6386 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 = -408.927739269 -408.933834295 -408.933834295 Force two-norm initial, final = 1.40009 6.48755e-05 Force max component initial, final = 1.26835 4.80953e-05 Final line search alpha, max atom move = 1 4.80953e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.165 | 23.165 | 23.165 | 0.0 | 90.35 Neigh | 1.2343 | 1.2343 | 1.2343 | 0.0 | 4.81 Comm | 0.39232 | 0.39232 | 0.39232 | 0.0 | 1.53 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 0.8446 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669205 -409.0946 -409.0946 -311.93031 502.23268 122.69874 -1560.7224 -409.0946 0 669300 -409.10137 -409.10137 34.871868 25.43095 18.819855 60.364799 -409.10137 0 669400 -409.10149 -409.10149 -2.5503411 -5.9886969 -0.014282535 -1.6480438 -409.10149 0 669500 -409.1015 -409.1015 -1.0729669 -2.3326501 -2.1205267 1.2342762 -409.1015 0 669600 -409.1015 -409.1015 0.038686057 -0.039375559 0.078191712 0.077242017 -409.1015 0 669700 -409.1015 -409.1015 0.17949109 0.30345114 0.031900044 0.20312209 -409.1015 0 669800 -409.1015 -409.1015 0.017153847 0.0032651797 0.024341255 0.023855105 -409.1015 0 669900 -409.1015 -409.1015 0.0012621468 0.0011954695 0.00028219606 0.0023087748 -409.1015 0 670000 -409.1015 -409.1015 6.2228718e-06 4.2517982e-06 6.8033241e-06 7.613493e-06 -409.1015 0 670100 -409.1015 -409.1015 -7.4408613e-08 -1.6695288e-07 -9.48982e-08 3.8625245e-08 -409.1015 0 670200 -409.1015 -409.1015 5.589708e-09 2.8572639e-10 2.4219393e-09 1.4061458e-08 -409.1015 0 670264 -409.1015 -409.1015 2.9058744e-09 8.8410315e-10 4.9157477e-09 2.9177723e-09 -409.1015 0 Loop time of 49.4805 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 = -409.094603672 -409.101499939 -409.101499939 Force two-norm initial, final = 1.46153 5.27479e-12 Force max component initial, final = 1.32844 4.18313e-12 Final line search alpha, max atom move = 1 4.18313e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.454 | 45.454 | 45.454 | 0.0 | 91.86 Neigh | 1.5067 | 1.5067 | 1.5067 | 0.0 | 3.05 Comm | 0.62349 | 0.62349 | 0.62349 | 0.0 | 1.26 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.023328 | 0.023328 | 0.023328 | 0.0 | 0.05 Other | | 1.872 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 128 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 : 670264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670264 -409.26545 -409.26545 -315.3371 455.7469 163.98584 -1565.744 -409.26545 0 670300 -409.27198 -409.27198 76.375996 -5.8933889 59.653937 175.36744 -409.27198 0 670400 -409.27259 -409.27259 4.4444097 7.8015804 2.9652243 2.5664244 -409.27259 0 670500 -409.2726 -409.2726 2.0604297 -1.1358218 3.7495742 3.5675368 -409.2726 0 670600 -409.2726 -409.2726 -0.0051260718 1.2751893 1.0013185 -2.291886 -409.2726 0 670700 -409.2726 -409.2726 -0.014286979 -0.017426853 -0.01184697 -0.013587114 -409.2726 0 670800 -409.2726 -409.2726 0.00015296295 -0.00080638298 -0.0034931084 0.0047583803 -409.2726 0 670900 -409.2726 -409.2726 0.0001093929 0.00020310948 -2.9066008e-06 0.00012797584 -409.2726 0 671000 -409.2726 -409.2726 1.3983281e-06 1.3735412e-06 1.3952287e-06 1.4262143e-06 -409.2726 0 671100 -409.2726 -409.2726 -2.0081096e-07 -3.0738721e-07 -1.5960735e-07 -1.3543831e-07 -409.2726 0 671176 -409.2726 -409.2726 5.6510733e-09 4.7540351e-09 -1.5159399e-09 1.3715125e-08 -409.2726 0 Loop time of 42.5058 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 = -409.265446696 -409.272599205 -409.272599205 Force two-norm initial, final = 1.45864 1.2787e-11 Force max component initial, final = 1.33232 1.1673e-11 Final line search alpha, max atom move = 1 1.1673e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.402 | 39.402 | 39.402 | 0.0 | 92.70 Neigh | 1.0966 | 1.0966 | 1.0966 | 0.0 | 2.58 Comm | 0.47452 | 0.47452 | 0.47452 | 0.0 | 1.12 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 0.01 Other | | 1.529 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 671176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671176 -409.43182 -409.43182 -304.92781 369.39681 214.97129 -1499.1515 -409.43182 0 671200 -409.43782 -409.43782 -49.902735 -31.289426 -82.324682 -36.094097 -409.43782 0 671300 -409.43854 -409.43854 14.644519 16.07214 -0.30091615 28.162332 -409.43854 0 671400 -409.43854 -409.43854 0.53023953 0.7347061 0.36121141 0.49480106 -409.43854 0 671500 -409.43854 -409.43854 -0.013459315 -0.095719739 -0.057229463 0.11257126 -409.43854 0 671600 -409.43854 -409.43854 -0.17221338 0.0036496164 -0.069018812 -0.45127095 -409.43854 0 671700 -409.43854 -409.43854 -0.023438642 -0.022551477 -0.05943793 0.011673482 -409.43854 0 671800 -409.43854 -409.43854 -9.6552789e-05 -0.00135498 0.0039094976 -0.0028441759 -409.43854 0 671900 -409.43854 -409.43854 3.0879301e-05 3.1730473e-05 2.8569594e-05 3.2337837e-05 -409.43854 0 672000 -409.43854 -409.43854 2.4724845e-07 1.6747537e-07 2.0586803e-07 3.6840195e-07 -409.43854 0 672100 -409.43854 -409.43854 -4.2881384e-09 -7.0654719e-09 -2.7360212e-09 -3.062922e-09 -409.43854 0 672183 -409.43854 -409.43854 -4.0396369e-09 -7.3586225e-09 -5.413098e-09 6.5280966e-10 -409.43854 0 Loop time of 46.6757 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.431818294 -409.438544895 -409.438544895 Force two-norm initial, final = 1.38887 8.08635e-12 Force max component initial, final = 1.27528 6.25663e-12 Final line search alpha, max atom move = 1 6.25663e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.103 | 43.103 | 43.103 | 0.0 | 92.34 Neigh | 0.99383 | 0.99383 | 0.99383 | 0.0 | 2.13 Comm | 0.73614 | 0.73614 | 0.73614 | 0.0 | 1.58 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.01 Other | | 1.839 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 672183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672183 -409.58414 -409.58414 -279.53046 242.74318 271.87562 -1353.2102 -409.58414 0 672200 -409.58879 -409.58879 -35.870247 -101.07464 -115.35869 108.82258 -409.58879 0 672300 -409.58972 -409.58972 -1.4086561 -25.260158 -0.26791196 21.302102 -409.58972 0 672400 -409.58974 -409.58974 -0.83628163 -1.6831141 -1.3955953 0.56986446 -409.58974 0 672500 -409.58974 -409.58974 -0.25788476 -0.36053933 -0.51693929 0.10382433 -409.58974 0 672600 -409.58974 -409.58974 -0.617152 -0.14494253 -0.60792426 -1.0985892 -409.58974 0 672700 -409.58974 -409.58974 -0.085764308 0.050778275 -0.13288628 -0.17518492 -409.58974 0 672800 -409.58974 -409.58974 -0.05112308 0.00025230446 -0.061494487 -0.092127056 -409.58974 0 672900 -409.58974 -409.58974 0.00011385055 0.0015503386 0.00064958821 -0.0018583751 -409.58974 0 673000 -409.58974 -409.58974 3.4773343e-06 -0.00011452255 -0.00019072057 0.00031567512 -409.58974 0 673010 -409.58974 -409.58974 1.4229628e-06 -1.6923787e-05 -1.7466744e-05 3.8659419e-05 -409.58974 0 Loop time of 38.5666 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584142955 -409.589743659 -409.589743659 Force two-norm initial, final = 1.24958 7.15081e-08 Force max component initial, final = 1.15082 3.2885e-08 Final line search alpha, max atom move = 1 3.2885e-08 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.677 | 35.677 | 35.677 | 0.0 | 92.51 Neigh | 0.91715 | 0.91715 | 0.91715 | 0.0 | 2.38 Comm | 0.58248 | 0.58248 | 0.58248 | 0.0 | 1.51 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.018855 | 0.018855 | 0.018855 | 0.0 | 0.05 Other | | 1.371 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 673010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673010 -409.71258 -409.71258 -232.87887 87.951266 337.64226 -1124.2301 -409.71258 0 673100 -409.71649 -409.71649 9.9328996 -1.977564 48.545779 -16.769516 -409.71649 0 673200 -409.71654 -409.71654 -1.3401081 -4.0874663 -3.0024756 3.0696177 -409.71654 0 673300 -409.71655 -409.71655 -0.010679899 0.5400323 -0.38305541 -0.18901659 -409.71655 0 673400 -409.71655 -409.71655 0.091064395 -0.0027772318 0.30311693 -0.027146511 -409.71655 0 673500 -409.71655 -409.71655 0.006554095 0.0063809299 0.0047835829 0.0084977723 -409.71655 0 673600 -409.71655 -409.71655 0.00024822272 0.00038062744 0.00022042727 0.00014361346 -409.71655 0 673700 -409.71655 -409.71655 -0.00010588755 -0.00017258047 0.00022967876 -0.00037476095 -409.71655 0 673800 -409.71655 -409.71655 -9.9110085e-08 4.783052e-08 -4.8350623e-08 -2.9681015e-07 -409.71655 0 673900 -409.71655 -409.71655 -7.9318176e-09 9.1165661e-10 1.2025607e-08 -3.6732717e-08 -409.71655 0 Loop time of 41.3981 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 = -409.712583507 -409.716545274 -409.716545274 Force two-norm initial, final = 1.04927 3.34314e-11 Force max component initial, final = 0.955862 3.12379e-11 Final line search alpha, max atom move = 1 3.12379e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.339 | 38.339 | 38.339 | 0.0 | 92.61 Neigh | 0.99496 | 0.99496 | 0.99496 | 0.0 | 2.40 Comm | 0.50239 | 0.50239 | 0.50239 | 0.0 | 1.21 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 0.01 Other | | 1.559 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673900 -409.80856 -409.80856 -173.59639 -94.051017 403.12361 -829.86178 -409.80856 0 674000 -409.81075 -409.81075 -7.8112056 -5.1674437 -9.3975289 -8.8686443 -409.81075 0 674100 -409.81078 -409.81078 -0.19482819 0.81536772 -0.51954195 -0.88031033 -409.81078 0 674200 -409.81078 -409.81078 0.0044209384 -0.053258664 0.10197708 -0.035455604 -409.81078 0 674300 -409.81078 -409.81078 0.011044568 0.064471522 0.010431528 -0.041769346 -409.81078 0 674400 -409.81078 -409.81078 7.0129574e-05 0.00015376634 -0.00013949112 0.0001961135 -409.81078 0 674500 -409.81078 -409.81078 -1.6419743e-05 -5.107096e-05 -2.3326924e-05 2.5138654e-05 -409.81078 0 674600 -409.81078 -409.81078 2.4538033e-08 3.452678e-07 -5.7300745e-08 -2.1435296e-07 -409.81078 0 674700 -409.81078 -409.81078 1.392869e-07 2.2477248e-07 4.9118331e-08 1.439699e-07 -409.81078 0 674800 -409.81078 -409.81078 -2.0471176e-08 5.7861559e-09 -1.0714869e-08 -5.6484814e-08 -409.81078 0 674870 -409.81078 -409.81078 -4.7892119e-10 1.6895003e-09 3.0904941e-09 -6.216758e-09 -409.81078 0 Loop time of 44.7825 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 = -409.808562112 -409.810784888 -409.810784888 Force two-norm initial, final = 0.822708 7.80115e-12 Force max component initial, final = 0.705443 5.28554e-12 Final line search alpha, max atom move = 1 5.28554e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.667 | 41.667 | 41.667 | 0.0 | 93.04 Neigh | 0.77259 | 0.77259 | 0.77259 | 0.0 | 1.73 Comm | 0.56897 | 0.56897 | 0.56897 | 0.0 | 1.27 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.0023696 | 0.0023696 | 0.0023696 | 0.0 | 0.01 Other | | 1.771 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674870 -409.86661 -409.86661 -106.0071 -285.69895 461.89815 -494.22051 -409.86661 0 674900 -409.86741 -409.86741 -43.940733 -11.061397 -82.756872 -38.003929 -409.86741 0 675000 -409.86748 -409.86748 3.1306509 -0.90803615 5.6128649 4.6871241 -409.86748 0 675100 -409.86748 -409.86748 0.71665919 -0.073722103 0.99215656 1.2315431 -409.86748 0 675200 -409.86748 -409.86748 0.065210036 -0.036910337 0.75697012 -0.52442967 -409.86748 0 675300 -409.86748 -409.86748 -0.018621268 0.084260787 -0.17430632 0.034181728 -409.86748 0 675363 -409.86748 -409.86748 0.0014774058 0.0014615746 0.0036931931 -0.00072255035 -409.86748 0 Loop time of 22.8731 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86660787 -409.867477183 -409.867477183 Force two-norm initial, final = 0.640404 1.28184e-05 Force max component initial, final = 0.420066 3.13806e-06 Final line search alpha, max atom move = 1 3.13806e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.245 | 21.245 | 21.245 | 0.0 | 92.88 Neigh | 0.50825 | 0.50825 | 0.50825 | 0.0 | 2.22 Comm | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.85 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.9232 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 675363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675363 -409.88571 -409.88571 -38.485987 -456.71334 504.1702 -162.91483 -409.88571 0 675400 -409.88591 -409.88591 3.283365 -9.7191824 6.9025821 12.666695 -409.88591 0 675500 -409.88593 -409.88593 1.5379943 1.6331669 -0.44027505 3.4210911 -409.88593 0 675600 -409.88593 -409.88593 -1.175911 0.8132978 -2.8756291 -1.4654017 -409.88593 0 675700 -409.88593 -409.88593 -0.06677238 0.010721619 0.13041457 -0.34145333 -409.88593 0 675800 -409.88593 -409.88593 -0.001666997 -0.0078914348 0.0055776385 -0.0026871946 -409.88593 0 675900 -409.88593 -409.88593 -0.00014667736 -8.8569806e-05 -0.00018320534 -0.00016825693 -409.88593 0 676000 -409.88593 -409.88593 -7.0543728e-07 8.3153285e-07 3.6919073e-07 -3.3170354e-06 -409.88593 0 676100 -409.88593 -409.88593 -1.5796491e-07 -5.3752383e-07 1.7438261e-07 -1.1075352e-07 -409.88593 0 676185 -409.88593 -409.88593 1.8640206e-08 5.743722e-10 3.007456e-08 2.5271687e-08 -409.88593 0 Loop time of 37.7131 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 = -409.885712777 -409.88592726 -409.88592726 Force two-norm initial, final = 0.596812 3.42423e-11 Force max component initial, final = 0.428488 2.55522e-11 Final line search alpha, max atom move = 1 2.55522e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.368 | 35.368 | 35.368 | 0.0 | 93.78 Neigh | 0.47852 | 0.47852 | 0.47852 | 0.0 | 1.27 Comm | 0.57737 | 0.57737 | 0.57737 | 0.0 | 1.53 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.06 Other | | 1.267 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 676185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676185 -409.86969 -409.86969 30.605147 -588.02443 529.7124 150.12747 -409.86969 0 676200 -409.86991 -409.86991 9.3457973 43.256624 -59.850942 44.63171 -409.86991 0 676300 -409.86992 -409.86992 -6.6049308 -7.550993 0.51773767 -12.781537 -409.86992 0 676400 -409.86993 -409.86993 -1.1984926 -2.4071228 -0.51568147 -0.67267352 -409.86993 0 676500 -409.86993 -409.86993 -0.078347027 -0.13835256 -0.048411738 -0.048276782 -409.86993 0 676600 -409.86993 -409.86993 6.0337984e-08 0.00012565313 0.00014841035 -0.00027388246 -409.86993 0 676652 -409.86993 -409.86993 -1.6102789e-06 3.2062977e-06 -5.8392476e-06 -2.1978867e-06 -409.86993 0 Loop time of 21.525 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 = -409.869689316 -409.869925549 -409.869925549 Force two-norm initial, final = 0.686282 7.47839e-09 Force max component initial, final = 0.49974 4.96122e-09 Final line search alpha, max atom move = 1 4.96122e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 93.47 Neigh | 0.28812 | 0.28812 | 0.28812 | 0.0 | 1.34 Comm | 0.36093 | 0.36093 | 0.36093 | 0.0 | 1.68 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.7555 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676652 -409.82609 -409.82609 82.772904 -676.98173 533.71778 391.58266 -409.82609 0 676700 -409.82673 -409.82673 0.33858523 -11.614802 17.275902 -4.645345 -409.82673 0 676800 -409.82674 -409.82674 -0.83911561 -1.7677278 -0.68486275 -0.064756319 -409.82674 0 676900 -409.82675 -409.82675 -0.21997308 -0.3218042 -0.14888174 -0.18923331 -409.82675 0 677000 -409.82675 -409.82675 -0.1218292 0.16334582 0.20784586 -0.73667928 -409.82675 0 677100 -409.82675 -409.82675 0.0022038459 0.0013992146 0.0021795357 0.0030327873 -409.82675 0 677200 -409.82675 -409.82675 -0.00053889441 -0.0014782389 -0.00045645188 0.00031800752 -409.82675 0 677300 -409.82675 -409.82675 -1.4057692e-06 -6.1736353e-06 4.9526999e-06 -2.9963722e-06 -409.82675 0 677317 -409.82675 -409.82675 3.6212667e-08 1.6336141e-07 4.5542029e-08 -1.0026543e-07 -409.82675 0 Loop time of 30.7281 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 = -409.826086236 -409.826745101 -409.826745101 Force two-norm initial, final = 0.812612 1.04327e-09 Force max component initial, final = 0.575355 2.41024e-10 Final line search alpha, max atom move = 1 2.41024e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.766 | 28.766 | 28.766 | 0.0 | 93.61 Neigh | 0.44238 | 0.44238 | 0.44238 | 0.0 | 1.44 Comm | 0.47727 | 0.47727 | 0.47727 | 0.0 | 1.55 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.01 Other | | 1.04 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 677317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677317 -409.76442 -409.76442 119.09731 -709.50738 508.75604 558.04326 -409.76442 0 677400 -409.76553 -409.76553 6.8064011 -1.8082565 11.97021 10.25725 -409.76553 0 677500 -409.76554 -409.76554 -1.8598667 -2.1353572 -1.2286084 -2.2156344 -409.76554 0 677600 -409.76554 -409.76554 0.23517526 0.2627309 0.2753239 0.16747097 -409.76554 0 677700 -409.76554 -409.76554 -0.027639477 -0.085813654 -0.080795341 0.083690565 -409.76554 0 677800 -409.76554 -409.76554 -0.0011693789 0.0068917503 0.001021127 -0.011421014 -409.76554 0 677900 -409.76554 -409.76554 -2.9217455e-05 -4.1881186e-05 -2.6271087e-05 -1.9500092e-05 -409.76554 0 678000 -409.76554 -409.76554 1.3417346e-06 9.7177202e-07 2.083351e-06 9.7008065e-07 -409.76554 0 678100 -409.76554 -409.76554 2.9444117e-07 6.2326954e-07 2.7552961e-07 -1.547564e-08 -409.76554 0 678141 -409.76554 -409.76554 -2.6713261e-09 1.2047815e-08 3.3464945e-09 -2.3408288e-08 -409.76554 0 Loop time of 37.8768 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 = -409.764417813 -409.765536997 -409.765536997 Force two-norm initial, final = 0.894878 2.4608e-11 Force max component initial, final = 0.603035 1.98935e-11 Final line search alpha, max atom move = 1 1.98935e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.356 | 35.356 | 35.356 | 0.0 | 93.34 Neigh | 0.4503 | 0.4503 | 0.4503 | 0.0 | 1.19 Comm | 0.62546 | 0.62546 | 0.62546 | 0.0 | 1.65 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0026243 | 0.0026243 | 0.0026243 | 0.0 | 0.01 Other | | 1.442 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 678141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678141 -409.69436 -409.69436 134.75582 -694.93254 459.26202 639.93799 -409.69436 0 678200 -409.69569 -409.69569 34.404886 25.673569 9.4917587 68.049331 -409.69569 0 678300 -409.69573 -409.69573 0.15516629 -0.1702537 -0.064377502 0.70013006 -409.69573 0 678400 -409.69573 -409.69573 0.20742131 -0.20107646 0.52318364 0.30015676 -409.69573 0 678500 -409.69573 -409.69573 0.30829763 0.23603873 0.36911208 0.31974208 -409.69573 0 678600 -409.69573 -409.69573 -0.011532541 0.0013007681 -0.003767102 -0.032131289 -409.69573 0 678700 -409.69573 -409.69573 -0.0099415411 -0.0074668597 -0.022472585 0.00011482173 -409.69573 0 678800 -409.69573 -409.69573 -0.00086499149 0.0014930168 -0.00083266857 -0.0032553227 -409.69573 0 678900 -409.69573 -409.69573 -0.00099623702 -0.0019172125 -0.0023349716 0.0012634731 -409.69573 0 679000 -409.69573 -409.69573 -0.0013554536 -0.0019162135 -0.00050597749 -0.0016441697 -409.69573 0 679100 -409.69573 -409.69573 -0.00017153318 -0.00071095455 0.00037650274 -0.00018014774 -409.69573 0 679200 -409.69573 -409.69573 3.0118943e-05 0.00073159129 -0.00095404102 0.00031280656 -409.69573 0 679300 -409.69573 -409.69573 -4.3478353e-07 -6.0823939e-07 -6.4931148e-07 -4.6799715e-08 -409.69573 0 679400 -409.69573 -409.69573 6.9298368e-09 1.0743762e-08 -8.7410891e-11 1.0133159e-08 -409.69573 0 679500 -409.69573 -409.69573 -1.106535e-09 -1.2109728e-09 -9.8940436e-10 -1.1192278e-09 -409.69573 0 679502 -409.69573 -409.69573 5.9425793e-09 2.9207326e-09 1.065012e-08 4.2568854e-09 -409.69573 0 Loop time of 62.4377 on 1 procs for 1361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694362202 -409.695728293 -409.695728293 Force two-norm initial, final = 0.910976 1.02406e-11 Force max component initial, final = 0.5907 9.05151e-12 Final line search alpha, max atom move = 1 9.05151e-12 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.5 | 58.5 | 58.5 | 0.0 | 93.69 Neigh | 0.65728 | 0.65728 | 0.65728 | 0.0 | 1.05 Comm | 0.77734 | 0.77734 | 0.77734 | 0.0 | 1.24 Output | 0.021105 | 0.021105 | 0.021105 | 0.0 | 0.03 Modify | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.04 Other | | 2.458 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679502 -409.6246 -409.6246 134.48959 -635.43243 396.89577 642.00543 -409.6246 0 679600 -409.62592 -409.62592 1.2758464 2.4532059 6.6326738 -5.2583407 -409.62592 0 679700 -409.62592 -409.62592 -0.19039888 -0.26382449 -0.16404721 -0.14332494 -409.62592 0 679800 -409.62592 -409.62592 -0.008470751 -0.013648602 0.015790042 -0.027553693 -409.62592 0 679900 -409.62592 -409.62592 -5.9324635e-05 0.00028150593 0.0001122019 -0.00057168174 -409.62592 0 680000 -409.62592 -409.62592 1.8720313e-07 2.7575159e-07 3.6683623e-07 -8.0978427e-08 -409.62592 0 680032 -409.62592 -409.62592 -9.3315869e-08 -1.1166764e-07 -5.260891e-08 -1.1567105e-07 -409.62592 0 Loop time of 24.6359 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.624597105 -409.625920901 -409.625920901 Force two-norm initial, final = 0.857972 1.76339e-10 Force max component initial, final = 0.545768 9.8321e-11 Final line search alpha, max atom move = 1 9.8321e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.807 | 22.807 | 22.807 | 0.0 | 92.58 Neigh | 0.57147 | 0.57147 | 0.57147 | 0.0 | 2.32 Comm | 0.37894 | 0.37894 | 0.37894 | 0.0 | 1.54 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 0.8765 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 680032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680032 -409.56218 -409.56218 123.21836 -534.79021 323.76277 580.68253 -409.56218 0 680100 -409.56321 -409.56321 -0.059955229 -0.69809842 -3.9624747 4.4807074 -409.56321 0 680200 -409.56323 -409.56323 -1.1843498 -2.1412534 0.21631628 -1.6281122 -409.56323 0 680300 -409.56323 -409.56323 -0.52018065 -0.75344068 -0.62955591 -0.17754536 -409.56323 0 680400 -409.56323 -409.56323 0.09561874 0.096420617 0.077338378 0.11309723 -409.56323 0 680500 -409.56323 -409.56323 -0.024788299 -0.023340283 -0.027983682 -0.023040932 -409.56323 0 680600 -409.56323 -409.56323 -0.0031820219 -0.0019359916 -0.0057937591 -0.0018163151 -409.56323 0 680700 -409.56323 -409.56323 3.4775838e-05 -0.00061547891 0.0005102126 0.00020959382 -409.56323 0 680800 -409.56323 -409.56323 -2.2804632e-05 -1.2034952e-05 -1.4842984e-05 -4.1535961e-05 -409.56323 0 680900 -409.56323 -409.56323 1.3075062e-09 1.6890232e-09 2.6168863e-09 -3.8339104e-10 -409.56323 0 680930 -409.56323 -409.56323 1.681913e-08 4.3210684e-09 2.1748657e-08 2.4387665e-08 -409.56323 0 Loop time of 41.2666 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 = -409.562181083 -409.563230088 -409.563230088 Force two-norm initial, final = 0.74332 3.0765e-11 Force max component initial, final = 0.493689 2.07322e-11 Final line search alpha, max atom move = 1 2.07322e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.539 | 38.539 | 38.539 | 0.0 | 93.39 Neigh | 0.48233 | 0.48233 | 0.48233 | 0.0 | 1.17 Comm | 0.63662 | 0.63662 | 0.63662 | 0.0 | 1.54 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.018976 | 0.018976 | 0.018976 | 0.0 | 0.05 Other | | 1.589 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 680930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680930 -409.51247 -409.51247 98.417527 -411.11595 242.12525 464.24329 -409.51247 0 681000 -409.51312 -409.51312 -1.3050494 2.6592462 -13.330554 6.7561596 -409.51312 0 681100 -409.51313 -409.51313 -1.2403595 -1.2660727 -2.9462401 0.49123416 -409.51313 0 681200 -409.51314 -409.51314 -0.30945151 -0.34241964 2.4250802 -3.0110151 -409.51314 0 681300 -409.51314 -409.51314 -0.0072299812 0.16390188 -0.00071849028 -0.18487333 -409.51314 0 681400 -409.51314 -409.51314 -0.0026487501 -0.0027527461 -0.019792252 0.014598748 -409.51314 0 681500 -409.51314 -409.51314 -0.0010150362 -0.0027632397 9.0654036e-05 -0.00037252288 -409.51314 0 681600 -409.51314 -409.51314 -6.5866777e-07 1.4356853e-05 -1.8101061e-06 -1.452275e-05 -409.51314 0 681700 -409.51314 -409.51314 -3.0495756e-07 -1.09553e-06 9.8778339e-07 -8.0712609e-07 -409.51314 0 681723 -409.51314 -409.51314 -1.8667702e-08 -2.0881725e-08 4.8980284e-09 -4.0019408e-08 -409.51314 0 Loop time of 36.6341 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 = -409.512473106 -409.51313586 -409.51313586 Force two-norm initial, final = 0.580658 3.90187e-11 Force max component initial, final = 0.394733 3.40249e-11 Final line search alpha, max atom move = 1 3.40249e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.97 | 33.97 | 33.97 | 0.0 | 92.73 Neigh | 0.66526 | 0.66526 | 0.66526 | 0.0 | 1.82 Comm | 0.46962 | 0.46962 | 0.46962 | 0.0 | 1.28 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.01 Other | | 1.527 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681723 -409.4792 -409.4792 65.572733 -267.60331 155.78699 308.53452 -409.4792 0 681800 -409.47949 -409.47949 0.14510094 -1.9889914 1.208228 1.2160662 -409.47949 0 681900 -409.4795 -409.4795 0.42646954 -0.032284953 1.1424344 0.16925922 -409.4795 0 682000 -409.4795 -409.4795 0.6814522 0.10700289 1.7791629 0.15819085 -409.4795 0 682100 -409.4795 -409.4795 -0.01303831 -0.024638915 -0.0053270234 -0.0091489907 -409.4795 0 682200 -409.4795 -409.4795 0.00016690176 -0.00011392875 0.00039770298 0.00021693104 -409.4795 0 682280 -409.4795 -409.4795 1.1175777e-07 -1.9676391e-05 3.1200445e-05 -1.1188781e-05 -409.4795 0 Loop time of 25.6472 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 = -409.479196509 -409.479495555 -409.479495555 Force two-norm initial, final = 0.381812 3.42632e-08 Force max component initial, final = 0.262359 2.65305e-08 Final line search alpha, max atom move = 1 2.65305e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.953 | 23.953 | 23.953 | 0.0 | 93.39 Neigh | 0.33665 | 0.33665 | 0.33665 | 0.0 | 1.31 Comm | 0.39938 | 0.39938 | 0.39938 | 0.0 | 1.56 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016477 | 0.0016477 | 0.0016477 | 0.0 | 0.01 Other | | 0.9562 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 682280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682280 -409.4646 -409.4646 30.401763 -115.41459 66.836348 139.78353 -409.4646 0 682300 -409.46466 -409.46466 5.8334973 7.9318539 7.2096382 2.3589997 -409.46466 0 682400 -409.46467 -409.46467 1.8147829 0.42633226 1.3740033 3.6440131 -409.46467 0 682500 -409.46467 -409.46467 -0.61544076 -1.8327439 -0.64551979 0.63194146 -409.46467 0 682600 -409.46467 -409.46467 -0.073812967 -0.46184005 0.4087316 -0.16833046 -409.46467 0 682700 -409.46467 -409.46467 0.0015381697 0.0039617492 -0.00061234917 0.0012651089 -409.46467 0 682800 -409.46467 -409.46467 3.6975929e-06 2.0797371e-07 -3.022803e-06 1.3907608e-05 -409.46467 0 682900 -409.46467 -409.46467 -7.4056967e-09 -7.3547242e-08 2.3115902e-09 4.9018562e-08 -409.46467 0 682920 -409.46467 -409.46467 1.3127511e-08 5.4951136e-08 3.4585909e-08 -5.0154514e-08 -409.46467 0 Loop time of 29.1602 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 = -409.464604091 -409.464668399 -409.464668399 Force two-norm initial, final = 0.169185 7.05325e-11 Force max component initial, final = 0.11887 4.67331e-11 Final line search alpha, max atom move = 1 4.67331e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.518 | 27.518 | 27.518 | 0.0 | 94.37 Neigh | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.57 Comm | 0.44235 | 0.44235 | 0.44235 | 0.0 | 1.52 Output | 0.020757 | 0.020757 | 0.020757 | 0.0 | 0.07 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.01 Other | | 1.011 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682920 -409.46961 -409.46961 -8.2667919 41.159449 -21.636417 -44.323408 -409.46961 0 683000 -409.46962 -409.46962 -0.17105138 -0.51044 -3.608359 3.6056448 -409.46962 0 683100 -409.46962 -409.46962 -0.9244572 -0.37883959 -2.8657477 0.47121565 -409.46962 0 683200 -409.46962 -409.46962 -1.0990341 -0.81147392 -1.9392357 -0.54639278 -409.46962 0 683300 -409.46962 -409.46962 -0.092299886 -0.15457915 -0.18637245 0.064051937 -409.46962 0 683400 -409.46962 -409.46962 0.00010254088 0.0020866918 -0.0014554257 -0.00032364344 -409.46962 0 683500 -409.46962 -409.46962 8.0063972e-07 6.3493605e-06 -2.0485903e-06 -1.898851e-06 -409.46962 0 683600 -409.46962 -409.46962 -4.9350013e-09 -3.0458304e-08 -4.9633354e-09 2.0616636e-08 -409.46962 0 683633 -409.46962 -409.46962 -7.5888045e-08 -3.60589e-09 5.3405957e-09 -2.2939884e-07 -409.46962 0 Loop time of 32.2765 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.469610071 -409.469623977 -409.469623977 Force two-norm initial, final = 0.0578721 1.99907e-10 Force max component initial, final = 0.0376928 1.95083e-10 Final line search alpha, max atom move = 1 1.95083e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.638 | 30.638 | 30.638 | 0.0 | 94.92 Neigh | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.36 Comm | 0.42937 | 0.42937 | 0.42937 | 0.0 | 1.33 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.01 Other | | 1.089 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683633 -409.49389 -409.49389 -46.80781 192.02215 -110.0873 -222.35828 -409.49389 0 683700 -409.49405 -409.49405 1.6502192 0.44189501 3.6592198 0.84954275 -409.49405 0 683800 -409.49405 -409.49405 0.11590612 -2.2734542 2.2237974 0.39737513 -409.49405 0 683900 -409.49405 -409.49405 0.019382473 -0.065251925 0.012712807 0.11068654 -409.49405 0 684000 -409.49405 -409.49405 6.9536128e-06 4.0522111e-05 3.2819334e-05 -5.2480607e-05 -409.49405 0 684100 -409.49405 -409.49405 -2.8806804e-08 -3.4265068e-08 -4.8854571e-08 -3.3007733e-09 -409.49405 0 684196 -409.49405 -409.49405 7.9655098e-09 3.5778309e-09 8.9816271e-09 1.1337071e-08 -409.49405 0 Loop time of 25.7584 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 = -409.493891903 -409.494052049 -409.494052049 Force two-norm initial, final = 0.274257 1.55365e-11 Force max component initial, final = 0.189093 9.64136e-12 Final line search alpha, max atom move = 1 9.64136e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.159 | 24.159 | 24.159 | 0.0 | 93.79 Neigh | 0.28796 | 0.28796 | 0.28796 | 0.0 | 1.12 Comm | 0.25288 | 0.25288 | 0.25288 | 0.0 | 0.98 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.01 Other | | 1.057 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 684196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684196 -409.53579 -409.53579 -79.365207 338.12397 -194.82847 -381.39113 -409.53579 0 684200 -409.53608 -409.53608 117.23468 137.43031 -31.957449 246.23119 -409.53608 0 684300 -409.53625 -409.53625 7.1081307 6.7143287 2.1978345 12.412229 -409.53625 0 684400 -409.53625 -409.53625 -0.6692691 -1.5473514 -0.74093188 0.28047601 -409.53625 0 684500 -409.53625 -409.53625 0.50693724 1.4221941 0.74235828 -0.64374069 -409.53625 0 684600 -409.53625 -409.53625 -1.9761689e-06 0.0072676131 0.0047337657 -0.012007307 -409.53625 0 684700 -409.53625 -409.53625 2.211353e-05 4.6204789e-05 2.5910663e-05 -5.7748612e-06 -409.53625 0 684762 -409.53625 -409.53625 1.0658682e-05 3.0327104e-05 -1.0027159e-05 1.1676101e-05 -409.53625 0 Loop time of 26.1612 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 = -409.535790533 -409.536253176 -409.536253176 Force two-norm initial, final = 0.476229 2.90774e-08 Force max component initial, final = 0.324322 2.57835e-08 Final line search alpha, max atom move = 1 2.57835e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.311 | 24.311 | 24.311 | 0.0 | 92.93 Neigh | 0.50908 | 0.50908 | 0.50908 | 0.0 | 1.95 Comm | 0.35744 | 0.35744 | 0.35744 | 0.0 | 1.37 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.01 Other | | 0.9813 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684762 -409.59229 -409.59229 -108.23635 465.11427 -277.1996 -512.62373 -409.59229 0 684800 -409.59304 -409.59304 -18.813055 -17.42769 -49.893615 10.88214 -409.59304 0 684900 -409.59313 -409.59313 1.2285519 2.9545866 -11.214567 11.945637 -409.59313 0 685000 -409.59313 -409.59313 1.1827755 2.7048636 1.044607 -0.20114414 -409.59313 0 685100 -409.59313 -409.59313 0.52550065 -0.70678276 2.201907 0.081377731 -409.59313 0 685200 -409.59313 -409.59313 -0.068716158 -0.051445639 0.39128902 -0.54599186 -409.59313 0 685300 -409.59313 -409.59313 0.002287761 0.0017438481 0.0029075281 0.0022119068 -409.59313 0 685324 -409.59313 -409.59313 0.0014398936 -0.0027980693 0.0072436513 -0.00012590112 -409.59313 0 Loop time of 26.3695 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 = -409.592289982 -409.593131398 -409.593131398 Force two-norm initial, final = 0.65 7.2258e-06 Force max component initial, final = 0.435889 6.15964e-06 Final line search alpha, max atom move = 1 6.15964e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.14 | 24.14 | 24.14 | 0.0 | 91.55 Neigh | 0.88222 | 0.88222 | 0.88222 | 0.0 | 3.35 Comm | 0.44217 | 0.44217 | 0.44217 | 0.0 | 1.68 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.9029 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 685324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685324 -409.65886 -409.65886 -127.34424 570.42896 -353.21204 -599.24963 -409.65886 0 685400 -409.66001 -409.66001 -0.094276359 2.6186846 0.94250152 -3.8440152 -409.66001 0 685500 -409.66004 -409.66004 -0.086862618 -0.59077374 0.34845098 -0.018265092 -409.66004 0 685600 -409.66004 -409.66004 0.50265411 -0.5712303 0.59137443 1.4878182 -409.66004 0 685700 -409.66004 -409.66004 -0.00201665 -0.058003103 0.0061971083 0.045756044 -409.66004 0 685800 -409.66004 -409.66004 -0.00018233977 -0.00031437817 -0.0017821938 0.0015495527 -409.66004 0 685900 -409.66004 -409.66004 -1.0204116e-05 -1.8534929e-05 -8.2770668e-06 -3.8003509e-06 -409.66004 0 685910 -409.66004 -409.66004 -3.0204175e-06 3.3373539e-06 -3.9831404e-06 -8.4154659e-06 -409.66004 0 Loop time of 27.2765 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 = -409.658860654 -409.660038617 -409.660038617 Force two-norm initial, final = 0.783025 8.45745e-09 Force max component initial, final = 0.509503 7.15585e-09 Final line search alpha, max atom move = 1 7.15585e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.022 | 25.022 | 25.022 | 0.0 | 91.73 Neigh | 0.80265 | 0.80265 | 0.80265 | 0.0 | 2.94 Comm | 0.47543 | 0.47543 | 0.47543 | 0.0 | 1.74 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.058494 | 0.058494 | 0.058494 | 0.0 | 0.21 Other | | 0.9178 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 685910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685910 -409.72933 -409.72933 -128.71985 652.76709 -415.37257 -623.55408 -409.72933 0 686000 -409.73066 -409.73066 0.8680776 -0.90749635 1.0735605 2.4381686 -409.73066 0 686100 -409.73067 -409.73067 0.92772044 -0.35466516 1.98857 1.1492565 -409.73067 0 686200 -409.73067 -409.73067 -0.15037017 0.11716544 -0.30353542 -0.26474055 -409.73067 0 686300 -409.73067 -409.73067 0.53953069 0.31215023 0.7584485 0.54799335 -409.73067 0 686400 -409.73067 -409.73067 0.051599757 0.057231021 0.030736545 0.066831703 -409.73067 0 686500 -409.73067 -409.73067 0.0015324679 -0.0022698788 -0.0010435294 0.0079108119 -409.73067 0 686502 -409.73067 -409.73067 0.00023685865 -0.00010064695 0.0012674148 -0.00045619187 -409.73067 0 Loop time of 27.6149 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 = -409.72933481 -409.730667885 -409.730667885 Force two-norm initial, final = 0.863018 3.67275e-06 Force max component initial, final = 0.554948 1.07761e-06 Final line search alpha, max atom move = 1 1.07761e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.419 | 25.419 | 25.419 | 0.0 | 92.05 Neigh | 0.75385 | 0.75385 | 0.75385 | 0.0 | 2.73 Comm | 0.44361 | 0.44361 | 0.44361 | 0.0 | 1.61 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.9967 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 686502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686502 -409.79589 -409.79589 -124.89751 685.63472 -470.76047 -589.56679 -409.79589 0 686600 -409.79712 -409.79712 -3.0449923 -2.5003044 -4.4207168 -2.2139556 -409.79712 0 686700 -409.79712 -409.79712 0.062198197 -0.11191085 0.069971147 0.22853429 -409.79712 0 686800 -409.79712 -409.79712 0.01313169 0.016484738 0.013601994 0.0093083374 -409.79712 0 686900 -409.79712 -409.79712 -0.00026607142 -0.0014126522 -0.00075524413 0.001369682 -409.79712 0 686984 -409.79712 -409.79712 -1.6008315e-07 -2.4494495e-07 -3.2765856e-07 9.2354066e-08 -409.79712 0 Loop time of 22.6095 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 = -409.795886367 -409.797124404 -409.797124404 Force two-norm initial, final = 0.882395 1.2796e-09 Force max component initial, final = 0.58283 2.78573e-10 Final line search alpha, max atom move = 1 2.78573e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 91.76 Neigh | 0.63952 | 0.63952 | 0.63952 | 0.0 | 2.83 Comm | 0.32562 | 0.32562 | 0.32562 | 0.0 | 1.44 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.01 Other | | 0.8965 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 686984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686984 -409.84939 -409.84939 -97.048377 684.55688 -508.75541 -466.9466 -409.84939 0 687000 -409.85012 -409.85012 -35.164765 -2.3494475 -72.430125 -30.714724 -409.85012 0 687100 -409.85026 -409.85026 4.1300699 3.9603541 -8.7111123 17.140968 -409.85026 0 687200 -409.85026 -409.85026 2.7434024 4.9705819 2.1894923 1.0701329 -409.85026 0 687300 -409.85026 -409.85026 -0.25340694 -0.17523728 -0.22790343 -0.35708011 -409.85026 0 687400 -409.85026 -409.85026 -0.13651244 -0.23398293 -0.036549376 -0.13900502 -409.85026 0 687500 -409.85026 -409.85026 -0.00072081951 -0.0069246087 0.0040911519 0.00067099823 -409.85026 0 687600 -409.85026 -409.85026 -7.8319118e-07 7.5168384e-06 -1.8630766e-05 8.7643539e-06 -409.85026 0 687700 -409.85026 -409.85026 1.8262013e-08 1.6874257e-07 2.707852e-07 -3.8474173e-07 -409.85026 0 687782 -409.85026 -409.85026 -8.1794758e-08 1.9828711e-07 4.0016275e-08 -4.8368765e-07 -409.85026 0 Loop time of 36.7309 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 = -409.849385208 -409.850258873 -409.850258873 Force two-norm initial, final = 0.837249 4.47991e-10 Force max component initial, final = 0.581857 4.11161e-10 Final line search alpha, max atom move = 1 4.11161e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.266 | 34.266 | 34.266 | 0.0 | 93.29 Neigh | 0.63286 | 0.63286 | 0.63286 | 0.0 | 1.72 Comm | 0.49631 | 0.49631 | 0.49631 | 0.0 | 1.35 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.06 Other | | 1.313 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 687782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687782 -409.88022 -409.88022 -58.091788 624.59478 -525.22691 -273.64323 -409.88022 0 687800 -409.88059 -409.88059 -6.2946066 -16.914797 -4.807045 2.8380223 -409.88059 0 687900 -409.88063 -409.88063 -1.6690849 -5.6476705 4.1704502 -3.5300344 -409.88063 0 688000 -409.88063 -409.88063 0.55477158 1.9677933 0.55822537 -0.86170395 -409.88063 0 688100 -409.88063 -409.88063 0.28973301 0.39693073 1.5507433 -1.078475 -409.88063 0 688200 -409.88063 -409.88063 -0.040395468 0.15787901 -0.41558785 0.13652244 -409.88063 0 688300 -409.88063 -409.88063 -0.00020188749 -0.0011414616 0.0004420273 9.3771888e-05 -409.88063 0 688364 -409.88063 -409.88063 -0.0013722637 -0.005167914 0.00089071315 0.00016040964 -409.88063 0 Loop time of 27.0286 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 = -409.8802183 -409.88062683 -409.88062683 Force two-norm initial, final = 0.735834 4.49308e-06 Force max component initial, final = 0.530851 4.39054e-06 Final line search alpha, max atom move = 1 4.39054e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.05 | 25.05 | 25.05 | 0.0 | 92.68 Neigh | 0.59941 | 0.59941 | 0.59941 | 0.0 | 2.22 Comm | 0.33572 | 0.33572 | 0.33572 | 0.0 | 1.24 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.038094 | 0.038094 | 0.038094 | 0.0 | 0.14 Other | | 1.005 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 688364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688364 -409.87966 -409.87966 3.9030542 523.41293 -519.11966 7.4159013 -409.87966 0 688400 -409.87981 -409.87981 1.153485 5.6134906 -0.28531202 -1.8677236 -409.87981 0 688500 -409.87981 -409.87981 -2.3032879 -5.0914972 1.8499602 -3.6683267 -409.87981 0 688600 -409.87981 -409.87981 -0.032037403 0.094619334 -0.14225776 -0.048473785 -409.87981 0 688681 -409.87981 -409.87981 0.015384905 0.073959854 -0.047101728 0.019296587 -409.87981 0 Loop time of 14.4646 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.879657575 -409.879809644 -409.879809644 Force two-norm initial, final = 0.627051 9.3535e-05 Force max component initial, final = 0.444835 6.28386e-05 Final line search alpha, max atom move = 1 6.28386e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.551 | 13.551 | 13.551 | 0.0 | 93.69 Neigh | 0.097458 | 0.097458 | 0.097458 | 0.0 | 0.67 Comm | 0.17224 | 0.17224 | 0.17224 | 0.0 | 1.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.01 Other | | 0.6426 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 688681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688681 -409.84165 -409.84165 69.821864 373.09507 -494.74928 331.1198 -409.84165 0 688700 -409.84206 -409.84206 -59.940481 3.8331247 -107.53201 -76.122554 -409.84206 0 688800 -409.8421 -409.8421 0.36116054 -3.8447592 -1.44557 6.3738109 -409.8421 0 688900 -409.84211 -409.84211 1.533756 0.04821471 4.5771844 -0.024131214 -409.84211 0 689000 -409.84211 -409.84211 -0.9641353 -1.371456 -2.1712827 0.65033279 -409.84211 0 689100 -409.84211 -409.84211 0.42749351 0.98363928 -0.40695199 0.70579326 -409.84211 0 689200 -409.84211 -409.84211 0.20145353 0.16058397 0.15464241 0.28913421 -409.84211 0 689300 -409.84211 -409.84211 0.01220145 0.044577393 -0.033034618 0.025061574 -409.84211 0 689400 -409.84211 -409.84211 -0.0026990009 -0.0020103547 -0.0036939952 -0.0023926528 -409.84211 0 689500 -409.84211 -409.84211 8.7400641e-07 4.2500605e-06 5.3277994e-06 -6.9558406e-06 -409.84211 0 689600 -409.84211 -409.84211 1.2979123e-08 9.4591196e-10 1.9100336e-08 1.8891121e-08 -409.84211 0 689627 -409.84211 -409.84211 -1.1871316e-08 -2.1118069e-08 4.4487165e-09 -1.8944596e-08 -409.84211 0 Loop time of 43.2671 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 = -409.841647727 -409.842106851 -409.842106851 Force two-norm initial, final = 0.60539 2.60795e-11 Force max component initial, final = 0.420476 1.79452e-11 Final line search alpha, max atom move = 1 1.79452e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.705 | 40.705 | 40.705 | 0.0 | 94.08 Neigh | 0.39639 | 0.39639 | 0.39639 | 0.0 | 0.92 Comm | 0.52533 | 0.52533 | 0.52533 | 0.0 | 1.21 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.022723 | 0.022723 | 0.022723 | 0.0 | 0.05 Other | | 1.617 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 689627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689627 -409.76444 -409.76444 146.23841 195.57379 -447.23368 690.37512 -409.76444 0 689700 -409.76596 -409.76596 6.805944 0.89260215 -10.1789 29.70413 -409.76596 0 689800 -409.76597 -409.76597 -0.99910634 1.9369877 -4.1264652 -0.80784147 -409.76597 0 689900 -409.76597 -409.76597 -0.080632243 -0.277265 0.95475821 -0.91938993 -409.76597 0 690000 -409.76597 -409.76597 -1.2933157 -0.77043349 -1.7699109 -1.3396028 -409.76597 0 690100 -409.76597 -409.76597 -0.0059580299 -0.0064308633 0.0024397893 -0.013883016 -409.76597 0 690200 -409.76597 -409.76597 0.001824343 0.0044031483 -0.00014336203 0.0012132426 -409.76597 0 690300 -409.76597 -409.76597 0.00021182511 -8.0762923e-05 -0.0004821083 0.0011983466 -409.76597 0 690400 -409.76597 -409.76597 1.6207199e-05 3.3276881e-05 1.3355179e-05 1.9895365e-06 -409.76597 0 690428 -409.76597 -409.76597 1.2502429e-07 -2.6888562e-07 3.359626e-07 3.079959e-07 -409.76597 0 Loop time of 36.9128 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 = -409.764438283 -409.765968039 -409.765968039 Force two-norm initial, final = 0.745629 5.2047e-10 Force max component initial, final = 0.586764 2.85632e-10 Final line search alpha, max atom move = 1 2.85632e-10 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.33 | 34.33 | 34.33 | 0.0 | 93.00 Neigh | 0.62269 | 0.62269 | 0.62269 | 0.0 | 1.69 Comm | 0.55002 | 0.55002 | 0.55002 | 0.0 | 1.49 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.408 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 690428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690428 -409.65116 -409.65116 218.43025 7.1083811 -386.56282 1034.7452 -409.65116 0 690500 -409.65431 -409.65431 19.371281 47.220582 -36.673351 47.566612 -409.65431 0 690600 -409.65437 -409.65437 1.4269323 1.948278 -6.1169953 8.449514 -409.65437 0 690700 -409.65437 -409.65437 -0.058201077 -0.06477443 0.038358335 -0.14818714 -409.65437 0 690800 -409.65437 -409.65437 -0.00069372066 -0.00045314726 -0.00046600827 -0.0011620064 -409.65437 0 690900 -409.65437 -409.65437 -1.4489666e-07 -8.1251286e-08 -5.790332e-08 -2.9553536e-07 -409.65437 0 691000 -409.65437 -409.65437 2.9791046e-09 1.7598792e-10 1.4234438e-08 -5.4731123e-09 -409.65437 0 691094 -409.65437 -409.65437 -6.9124894e-09 -2.0573184e-09 -1.1704346e-08 -6.9758038e-09 -409.65437 0 Loop time of 30.6427 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 = -409.65115939 -409.654374397 -409.654374397 Force two-norm initial, final = 0.983857 1.20615e-11 Force max component initial, final = 0.879549 9.95197e-12 Final line search alpha, max atom move = 1 9.95197e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.443 | 28.443 | 28.443 | 0.0 | 92.82 Neigh | 0.5145 | 0.5145 | 0.5145 | 0.0 | 1.68 Comm | 0.50235 | 0.50235 | 0.50235 | 0.0 | 1.64 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 1.181 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 691094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691094 -409.50904 -409.50904 273.40007 -178.96079 -324.48731 1323.6483 -409.50904 0 691100 -409.51236 -409.51236 77.215173 173.06425 90.841251 -32.259981 -409.51236 0 691200 -409.51409 -409.51409 2.2399772 2.6045862 -8.5120054 12.627351 -409.51409 0 691300 -409.51411 -409.51411 -2.1815427 -6.1189229 -3.3848904 2.9591853 -409.51411 0 691400 -409.51411 -409.51411 -0.59028623 0.64815752 -2.0145933 -0.4044229 -409.51411 0 691500 -409.51411 -409.51411 0.011575211 -0.080245552 0.18787269 -0.072901502 -409.51411 0 691593 -409.51411 -409.51411 0.0044415249 0.0025070784 0.0024567998 0.0083606963 -409.51411 0 Loop time of 23.5573 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 = -409.50904386 -409.514114887 -409.514114887 Force two-norm initial, final = 1.22672 8.39976e-06 Force max component initial, final = 1.12531 7.10634e-06 Final line search alpha, max atom move = 1 7.10634e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.479 | 21.479 | 21.479 | 0.0 | 91.18 Neigh | 0.92364 | 0.92364 | 0.92364 | 0.0 | 3.92 Comm | 0.30215 | 0.30215 | 0.30215 | 0.0 | 1.28 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.00 Other | | 0.851 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 691593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691593 -409.34769 -409.34769 314.92667 -333.5062 -258.50999 1536.7962 -409.34769 0 691600 -409.35217 -409.35217 98.472078 -278.83379 -39.829354 614.07938 -409.35217 0 691700 -409.35428 -409.35428 -15.921135 -46.063427 -15.269112 13.569133 -409.35428 0 691800 -409.3543 -409.3543 3.3440408 5.0506529 0.47200781 4.5094615 -409.3543 0 691900 -409.3543 -409.3543 -2.8163292 0.6608883 -5.8832727 -3.2266034 -409.3543 0 692000 -409.3543 -409.3543 0.33798215 0.31499937 0.57253105 0.12641603 -409.3543 0 692100 -409.3543 -409.3543 0.0084891657 0.00074392748 0.0079709642 0.016752606 -409.3543 0 692200 -409.3543 -409.3543 5.5401691e-06 1.4724275e-05 1.7437884e-05 -1.5541653e-05 -409.3543 0 692300 -409.3543 -409.3543 3.7862937e-07 -2.5526079e-06 1.1830341e-06 2.505462e-06 -409.3543 0 692400 -409.3543 -409.3543 -2.1018968e-08 -1.3240624e-08 -5.7649254e-08 7.8329757e-09 -409.3543 0 692457 -409.3543 -409.3543 7.6551625e-09 8.4053553e-09 8.3702602e-09 6.189872e-09 -409.3543 0 Loop time of 40.3864 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.347693065 -409.354304599 -409.354304599 Force two-norm initial, final = 1.4216 1.57156e-11 Force max component initial, final = 1.3068 7.1507e-12 Final line search alpha, max atom move = 1 7.1507e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.975 | 36.975 | 36.975 | 0.0 | 91.55 Neigh | 1.3374 | 1.3374 | 1.3374 | 0.0 | 3.31 Comm | 0.58007 | 0.58007 | 0.58007 | 0.0 | 1.44 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.05 Other | | 1.475 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 117 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 : 692457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692457 -409.17727 -409.17727 333.59005 -453.01075 -201.91739 1655.6983 -409.17727 0 692500 -409.18434 -409.18434 -51.174917 -17.793229 -51.593746 -84.137777 -409.18434 0 692600 -409.18471 -409.18471 18.139412 20.961668 26.425089 7.0314773 -409.18471 0 692700 -409.18472 -409.18472 -3.7038931 -8.5796317 -6.2781439 3.7460965 -409.18472 0 692800 -409.18472 -409.18472 -0.66661826 -0.44411245 -3.6362949 2.0805526 -409.18472 0 692900 -409.18472 -409.18472 -0.42282825 -0.030278158 -0.39143555 -0.84677106 -409.18472 0 693000 -409.18472 -409.18472 0.080968874 0.11198006 0.07629936 0.054627198 -409.18472 0 693100 -409.18472 -409.18472 -0.012255701 -0.014838915 -0.01798939 -0.0039387997 -409.18472 0 693200 -409.18472 -409.18472 0.00096351176 -0.013804753 0.015524665 0.0011706233 -409.18472 0 693300 -409.18472 -409.18472 2.6901029e-06 2.7066593e-06 2.4777302e-06 2.8859193e-06 -409.18472 0 693400 -409.18472 -409.18472 -2.9879394e-09 2.0380609e-09 -1.5556931e-08 4.5550519e-09 -409.18472 0 693499 -409.18472 -409.18472 -4.4649699e-09 -5.1910568e-09 -1.1933627e-08 3.7297743e-09 -409.18472 0 Loop time of 48.2131 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.177272183 -409.184720797 -409.184720797 Force two-norm initial, final = 1.54019 1.18933e-11 Force max component initial, final = 1.40827 1.01529e-11 Final line search alpha, max atom move = 1 1.01529e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.52 | 44.52 | 44.52 | 0.0 | 92.34 Neigh | 1.3386 | 1.3386 | 1.3386 | 0.0 | 2.78 Comm | 0.64631 | 0.64631 | 0.64631 | 0.0 | 1.34 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.022637 | 0.022637 | 0.022637 | 0.0 | 0.05 Other | | 1.685 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 693499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693499 -409.00702 -409.00702 339.4323 -521.75309 -152.39613 1692.4461 -409.00702 0 693500 -409.00762 -409.00762 -243.67887 -271.84088 -161.44533 -297.7504 -409.00762 0 693600 -409.01447 -409.01447 7.7601368 -25.686815 20.987222 27.980003 -409.01447 0 693700 -409.01455 -409.01455 -4.9387212 -3.8780512 -7.7952573 -3.1428552 -409.01455 0 693800 -409.01455 -409.01455 3.1719224 5.0653155 3.6883234 0.7621282 -409.01455 0 693900 -409.01455 -409.01455 0.14778616 0.3737813 0.050773989 0.018803183 -409.01455 0 694000 -409.01455 -409.01455 0.00095905347 0.0023283744 -0.0050701704 0.0056189565 -409.01455 0 694100 -409.01455 -409.01455 0.00014481685 0.00046332492 -0.00051094108 0.00048206671 -409.01455 0 694200 -409.01455 -409.01455 9.6820551e-05 0.00011632778 1.5394507e-05 0.00015873936 -409.01455 0 694300 -409.01455 -409.01455 -1.0618829e-08 -3.6802147e-08 3.1189995e-08 -2.6244334e-08 -409.01455 0 694368 -409.01455 -409.01455 8.0184789e-09 4.7097578e-09 4.3611701e-09 1.4984509e-08 -409.01455 0 Loop time of 40.5188 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 = -409.007024026 -409.014550689 -409.014550689 Force two-norm initial, final = 1.5819 1.50711e-11 Force max component initial, final = 1.43993 1.27461e-11 Final line search alpha, max atom move = 1 1.27461e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.2 | 37.2 | 37.2 | 0.0 | 91.81 Neigh | 1.2639 | 1.2639 | 1.2639 | 0.0 | 3.12 Comm | 0.66518 | 0.66518 | 0.66518 | 0.0 | 1.64 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.05 Modify | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.00 Other | | 1.367 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694368 -408.97911 -408.97911 68.733998 -5.4826308 -132.08285 343.76747 -408.97911 0 694400 -408.9794 -408.9794 -12.078793 8.0087338 -36.516984 -7.7281292 -408.9794 0 694500 -408.97942 -408.97942 -0.17095945 -0.81001387 0.62363937 -0.32650386 -408.97942 0 694600 -408.97942 -408.97942 -0.30273279 -0.92199752 -0.15155425 0.16535339 -408.97942 0 694700 -408.97942 -408.97942 -0.03672194 0.010757293 -0.077874908 -0.043048204 -408.97942 0 694800 -408.97942 -408.97942 -0.02490463 -0.068342295 -0.055599174 0.04922758 -408.97942 0 694900 -408.97942 -408.97942 -0.00036056876 0.00038340165 -0.0022463794 0.00078127148 -408.97942 0 695000 -408.97942 -408.97942 -4.9357101e-07 1.1315838e-06 -2.2270426e-06 -3.8525429e-07 -408.97942 0 695100 -408.97942 -408.97942 -6.7848494e-08 3.435069e-06 -1.8489921e-06 -1.7896224e-06 -408.97942 0 695200 -408.97942 -408.97942 -2.0464934e-08 -1.5893916e-08 -2.0594105e-08 -2.4906781e-08 -408.97942 0 695260 -408.97942 -408.97942 -3.8933881e-09 -1.334082e-08 2.8685434e-09 -1.2078878e-09 -408.97942 0 Loop time of 40.6288 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.979108205 -408.97942269 -408.97942269 Force two-norm initial, final = 0.326969 1.76982e-11 Force max component initial, final = 0.292562 1.13543e-11 Final line search alpha, max atom move = 1 1.13543e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.918 | 37.918 | 37.918 | 0.0 | 93.33 Neigh | 0.48178 | 0.48178 | 0.48178 | 0.0 | 1.19 Comm | 0.45086 | 0.45086 | 0.45086 | 0.0 | 1.11 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.022469 | 0.022469 | 0.022469 | 0.0 | 0.06 Other | | 1.755 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 695260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695260 -408.80586 -408.80586 334.24922 -545.86532 -134.68369 1683.2967 -408.80586 0 695300 -408.8127 -408.8127 12.861065 21.63885 5.740267 11.204079 -408.8127 0 695400 -408.81307 -408.81307 -10.682812 -10.610617 0.85658876 -22.294407 -408.81307 0 695500 -408.81307 -408.81307 1.660899 1.2541315 0.57904429 3.1495213 -408.81307 0 695600 -408.81307 -408.81307 0.47243222 0.24115167 0.80248556 0.37365942 -408.81307 0 695700 -408.81307 -408.81307 -1.3788949 -0.90054316 -1.9272409 -1.3089006 -408.81307 0 695800 -408.81307 -408.81307 -0.00073329408 0.013108753 -0.024626905 0.0093182701 -408.81307 0 695900 -408.81307 -408.81307 5.5604557e-05 9.7818252e-05 0.00011449331 -4.5497895e-05 -408.81307 0 696000 -408.81307 -408.81307 -2.5873552e-06 -1.1259039e-05 5.9695933e-06 -2.4726199e-06 -408.81307 0 696100 -408.81307 -408.81307 6.9034413e-09 1.9140201e-08 -1.9614532e-08 2.1184655e-08 -408.81307 0 696200 -408.81307 -408.81307 -1.6038628e-09 -1.4850255e-08 1.2568821e-08 -2.5301542e-09 -408.81307 0 696262 -408.81307 -408.81307 -4.8853582e-09 -5.5574414e-09 -5.7491109e-09 -3.3495222e-09 -408.81307 0 Loop time of 45.6794 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.805863508 -408.813069853 -408.813069853 Force two-norm initial, final = 1.5778 8.90969e-12 Force max component initial, final = 1.43265 4.89423e-12 Final line search alpha, max atom move = 1 4.89423e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.653 | 42.653 | 42.653 | 0.0 | 93.37 Neigh | 0.7241 | 0.7241 | 0.7241 | 0.0 | 1.59 Comm | 0.48503 | 0.48503 | 0.48503 | 0.0 | 1.06 Output | 0.037785 | 0.037785 | 0.037785 | 0.0 | 0.08 Modify | 0.018476 | 0.018476 | 0.018476 | 0.0 | 0.04 Other | | 1.761 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696262 -408.65514 -408.65514 309.50017 -531.51302 -96.626563 1556.6401 -408.65514 0 696300 -408.66085 -408.66085 24.782323 27.681396 20.320585 26.344988 -408.66085 0 696400 -408.66115 -408.66115 0.72325499 -14.254914 15.533931 0.89074785 -408.66115 0 696500 -408.66116 -408.66116 3.9369243 2.4381203 5.3109148 4.0617378 -408.66116 0 696600 -408.66116 -408.66116 3.7126689 3.507142 5.8162213 1.8146434 -408.66116 0 696700 -408.66116 -408.66116 0.16755413 0.83409773 -0.22250831 -0.10892702 -408.66116 0 696800 -408.66116 -408.66116 -0.00022264857 0.034598039 -0.023870568 -0.011395417 -408.66116 0 696900 -408.66116 -408.66116 0.0012150882 0.00078841728 0.0015895498 0.0012672976 -408.66116 0 697000 -408.66116 -408.66116 6.7686101e-07 7.5764028e-06 3.8651709e-06 -9.4109907e-06 -408.66116 0 697012 -408.66116 -408.66116 2.544382e-06 1.1706615e-06 2.364999e-06 4.0974856e-06 -408.66116 0 Loop time of 34.5102 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 = -408.655136769 -408.661160337 -408.661160337 Force two-norm initial, final = 1.46355 9.93213e-09 Force max component initial, final = 1.32525 3.48789e-09 Final line search alpha, max atom move = 1 3.48789e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.17 | 32.17 | 32.17 | 0.0 | 93.22 Neigh | 0.6424 | 0.6424 | 0.6424 | 0.0 | 1.86 Comm | 0.45518 | 0.45518 | 0.45518 | 0.0 | 1.32 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.018054 | 0.018054 | 0.018054 | 0.0 | 0.05 Other | | 1.224 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697012 -408.52358 -408.52358 270.55303 -490.29191 -69.036415 1370.9874 -408.52358 0 697100 -408.52812 -408.52812 19.832259 -6.0095539 34.333566 31.172765 -408.52812 0 697200 -408.5282 -408.5282 -1.225804 0.19616608 -2.4375596 -1.4360185 -408.5282 0 697300 -408.5282 -408.5282 -1.5655797 -1.537231 -0.56501394 -2.5944943 -408.5282 0 697400 -408.5282 -408.5282 -0.017200898 -0.3709283 0.11221067 0.20711494 -408.5282 0 697500 -408.5282 -408.5282 -0.13225434 0.24620286 -0.31366437 -0.32930152 -408.5282 0 697600 -408.5282 -408.5282 0.084279951 0.15203407 0.26324938 -0.1624436 -408.5282 0 697700 -408.5282 -408.5282 -0.02527186 -0.004615133 0.002453838 -0.073654286 -408.5282 0 697800 -408.5282 -408.5282 -2.5045284e-05 0.00035328174 -0.00053481851 0.00010640091 -408.5282 0 697900 -408.5282 -408.5282 -4.4528055e-09 1.1326522e-07 -1.1252256e-07 -1.4101076e-08 -408.5282 0 698000 -408.5282 -408.5282 1.1428478e-08 1.2384338e-08 3.6895952e-09 1.8211499e-08 -408.5282 0 698100 -408.5282 -408.5282 1.538046e-08 -1.0869098e-08 7.4219623e-09 4.9588515e-08 -408.5282 0 698156 -408.5282 -408.5282 6.0940185e-10 -1.5132985e-09 5.9199626e-09 -2.5784586e-09 -408.5282 0 Loop time of 52.6845 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.523581192 -408.528197082 -408.528197082 Force two-norm initial, final = 1.29398 8.124e-12 Force max component initial, final = 1.16753 5.04238e-12 Final line search alpha, max atom move = 1 5.04238e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.947 | 48.947 | 48.947 | 0.0 | 92.91 Neigh | 1.0784 | 1.0784 | 1.0784 | 0.0 | 2.05 Comm | 0.86651 | 0.86651 | 0.86651 | 0.0 | 1.64 Output | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.00 Modify | 0.0026145 | 0.0026145 | 0.0026145 | 0.0 | 0.00 Other | | 1.79 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 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 : 698156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698156 -408.41421 -408.41421 225.71838 -424.43207 -47.521267 1149.1085 -408.41421 0 698200 -408.41731 -408.41731 -3.1445905 -54.017558 39.448296 5.1354905 -408.41731 0 698300 -408.41742 -408.41742 0.23353186 0.67601256 -1.014203 1.038786 -408.41742 0 698400 -408.41743 -408.41743 -2.2913001 -1.8396092 -2.8698366 -2.1644545 -408.41743 0 698500 -408.41743 -408.41743 0.44477795 0.17720463 0.5750253 0.58210393 -408.41743 0 698600 -408.41743 -408.41743 -0.10123694 -0.077807382 -0.18458966 -0.041313765 -408.41743 0 698700 -408.41743 -408.41743 -0.042578184 0.02577229 -0.18382701 0.030320168 -408.41743 0 698800 -408.41743 -408.41743 -0.074795423 -0.11571413 0.011282359 -0.11995449 -408.41743 0 698900 -408.41743 -408.41743 -2.9139823e-05 5.7814583e-05 -0.00022891972 8.3685667e-05 -408.41743 0 699000 -408.41743 -408.41743 1.1473654e-07 7.2944751e-08 -1.3398684e-07 4.0525171e-07 -408.41743 0 699072 -408.41743 -408.41743 2.0767433e-08 7.757095e-09 3.0043908e-08 2.4501295e-08 -408.41743 0 Loop time of 41.8656 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 = -408.414214909 -408.41742593 -408.41742593 Force two-norm initial, final = 1.08764 4.78507e-11 Force max component initial, final = 0.97883 2.55959e-11 Final line search alpha, max atom move = 1 2.55959e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.831 | 38.831 | 38.831 | 0.0 | 92.75 Neigh | 0.72997 | 0.72997 | 0.72997 | 0.0 | 1.74 Comm | 0.67597 | 0.67597 | 0.67597 | 0.0 | 1.61 Output | 0.020826 | 0.020826 | 0.020826 | 0.0 | 0.05 Modify | 0.022445 | 0.022445 | 0.022445 | 0.0 | 0.05 Other | | 1.585 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 64 Dangerous builds = 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 : 699072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699072 -408.32911 -408.32911 175.12467 -338.68415 -34.062712 898.12085 -408.32911 0 699100 -408.33094 -408.33094 -8.4513157 5.3756894 -21.894436 -8.8352007 -408.33094 0 699200 -408.33107 -408.33107 2.1275022 -1.76942 4.7698527 3.3820739 -408.33107 0 699300 -408.33107 -408.33107 0.47110921 -0.76584468 0.47308993 1.7060824 -408.33107 0 699400 -408.33107 -408.33107 -1.1693713 -0.66142846 -0.84068557 -2.0059998 -408.33107 0 699500 -408.33107 -408.33107 0.00040495115 0.00068832965 0.0006574592 -0.00013093541 -408.33107 0 699600 -408.33107 -408.33107 1.642469e-06 1.320685e-06 1.8255815e-06 1.7811406e-06 -408.33107 0 699700 -408.33107 -408.33107 7.7995522e-10 1.6098538e-09 -1.1814994e-09 1.9115112e-09 -408.33107 0 699728 -408.33107 -408.33107 -9.7507804e-09 -7.0656152e-09 -1.57717e-09 -2.0609556e-08 -408.33107 0 Loop time of 30.2551 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.329113561 -408.331068425 -408.331068425 Force two-norm initial, final = 0.851873 1.87593e-11 Force max component initial, final = 0.765203 1.75582e-11 Final line search alpha, max atom move = 1 1.75582e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.205 | 28.205 | 28.205 | 0.0 | 93.22 Neigh | 0.51591 | 0.51591 | 0.51591 | 0.0 | 1.71 Comm | 0.37082 | 0.37082 | 0.37082 | 0.0 | 1.23 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.07 Other | | 1.141 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 44 Dangerous builds = 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 : 699728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699728 -408.26963 -408.26963 124.63331 -237.17696 -20.562778 631.63966 -408.26963 0 699800 -408.27059 -408.27059 5.0549444 19.985526 9.8080199 -14.628713 -408.27059 0 699900 -408.2706 -408.2706 -1.7437187 -2.7267837 -1.8102233 -0.694149 -408.2706 0 700000 -408.2706 -408.2706 -0.11161149 -0.18290651 0.34118374 -0.49311168 -408.2706 0 700100 -408.2706 -408.2706 0.08467755 -0.7753314 0.36341876 0.66594528 -408.2706 0 700173 -408.2706 -408.2706 0.0012362131 -0.011744578 -0.016103687 0.031556905 -408.2706 0 Loop time of 20.8268 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 = -408.269633048 -408.270599581 -408.270599581 Force two-norm initial, final = 0.598634 3.73049e-05 Force max component initial, final = 0.538253 2.68901e-05 Final line search alpha, max atom move = 1 2.68901e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.101 | 19.101 | 19.101 | 0.0 | 91.71 Neigh | 0.6699 | 0.6699 | 0.6699 | 0.0 | 3.22 Comm | 0.3337 | 0.3337 | 0.3337 | 0.0 | 1.60 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.00 Other | | 0.7208 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 56 Dangerous builds = 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 : 700173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700173 -408.23663 -408.23663 65.234367 -137.14435 -12.909291 345.75674 -408.23663 0 700200 -408.23691 -408.23691 -15.086303 -18.286906 -15.491006 -11.480998 -408.23691 0 700300 -408.23693 -408.23693 -8.4512954 -4.8911283 -10.380257 -10.082501 -408.23693 0 700400 -408.23693 -408.23693 0.14704786 0.1216149 0.60803977 -0.2885111 -408.23693 0 700500 -408.23693 -408.23693 0.0025750149 0.0042318003 0.0065260444 -0.0030328 -408.23693 0 700600 -408.23693 -408.23693 1.3773117e-05 -0.00027957027 0.00023074635 9.014327e-05 -408.23693 0 Loop time of 19.5105 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 = -408.236627468 -408.236933403 -408.236933403 Force two-norm initial, final = 0.33064 3.1948e-07 Force max component initial, final = 0.294674 2.38293e-07 Final line search alpha, max atom move = 1 2.38293e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.289 | 18.289 | 18.289 | 0.0 | 93.74 Neigh | 0.30015 | 0.30015 | 0.30015 | 0.0 | 1.54 Comm | 0.2584 | 0.2584 | 0.2584 | 0.0 | 1.32 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.021289 | 0.021289 | 0.021289 | 0.0 | 0.11 Other | | 0.6412 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700600 -408.2305 -408.2305 14.508012 -22.617455 -2.7268912 68.868383 -408.2305 0 700700 -408.23053 -408.23053 -1.9208997 -0.72589135 -1.5419854 -3.4948224 -408.23053 0 700800 -408.23053 -408.23053 -0.65012381 -0.65922065 -1.2950083 0.0038575631 -408.23053 0 700900 -408.23053 -408.23053 0.71372199 0.99326802 0.8875657 0.26033224 -408.23053 0 701000 -408.23053 -408.23053 0.0050488261 -0.018641904 0.0068767041 0.026911678 -408.23053 0 701100 -408.23053 -408.23053 1.6260749e-05 0.00095542626 0.00061186504 -0.0015185091 -408.23053 0 701200 -408.23053 -408.23053 -1.7397204e-06 -5.0919864e-06 -4.5167697e-06 4.3895948e-06 -408.23053 0 701300 -408.23053 -408.23053 -3.8180915e-08 3.5776839e-07 2.1046696e-07 -6.827781e-07 -408.23053 0 701394 -408.23053 -408.23053 7.4936791e-09 1.8230394e-08 7.351332e-09 -3.100689e-09 -408.23053 0 Loop time of 35.9543 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 = -408.230503388 -408.230529413 -408.230529413 Force two-norm initial, final = 0.0674659 2.28966e-11 Force max component initial, final = 0.0586976 1.55384e-11 Final line search alpha, max atom move = 1 1.55384e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.824 | 33.824 | 33.824 | 0.0 | 94.07 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 0.38 Comm | 0.5565 | 0.5565 | 0.5565 | 0.0 | 1.55 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.03442 | 0.03442 | 0.03442 | 0.0 | 0.10 Other | | 1.401 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701394 -408.25135 -408.25135 -39.900914 85.708685 6.4872275 -211.89865 -408.25135 0 701400 -408.25143 -408.25143 -23.025517 -42.261844 -28.473151 1.658443 -408.25143 0 701500 -408.25147 -408.25147 1.6732156 -1.0925024 -1.2793315 7.3914806 -408.25147 0 701600 -408.25148 -408.25148 0.48650115 -0.679255 1.9744189 0.16433955 -408.25148 0 701700 -408.25148 -408.25148 0.1590611 0.52683685 0.013318755 -0.062972318 -408.25148 0 701800 -408.25148 -408.25148 0.053714182 0.048317514 0.08181694 0.031008091 -408.25148 0 701900 -408.25148 -408.25148 0.018463287 0.068344787 0.027272859 -0.040227785 -408.25148 0 702000 -408.25148 -408.25148 0.020612737 0.016262721 0.011171305 0.034404186 -408.25148 0 702100 -408.25148 -408.25148 0.023004472 0.013982482 0.030932164 0.02409877 -408.25148 0 702200 -408.25148 -408.25148 0.001632317 -0.0051130756 0.014197565 -0.0041875383 -408.25148 0 702300 -408.25148 -408.25148 5.0786987e-05 2.4391644e-05 6.9815564e-05 5.8153754e-05 -408.25148 0 702400 -408.25148 -408.25148 1.0861193e-07 -3.1408479e-08 1.2783154e-07 2.2941273e-07 -408.25148 0 702488 -408.25148 -408.25148 -3.5219891e-08 -3.6152326e-08 -9.1671005e-08 2.2163658e-08 -408.25148 0 Loop time of 49.7011 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.251349369 -408.25147542 -408.25147542 Force two-norm initial, final = 0.203737 9.1855e-11 Force max component initial, final = 0.180607 7.81315e-11 Final line search alpha, max atom move = 1 7.81315e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.782 | 46.782 | 46.782 | 0.0 | 94.13 Neigh | 0.39863 | 0.39863 | 0.39863 | 0.0 | 0.80 Comm | 0.60851 | 0.60851 | 0.60851 | 0.0 | 1.22 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0026057 | 0.0026057 | 0.0026057 | 0.0 | 0.01 Other | | 1.909 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 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 : 702488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702488 -408.29889 -408.29889 -95.499778 188.84201 14.153125 -489.49447 -408.29889 0 702500 -408.29936 -408.29936 -60.373012 -80.450045 -18.754388 -81.914604 -408.29936 0 702600 -408.29949 -408.29949 0.095945738 0.13464215 0.53549989 -0.38230483 -408.29949 0 702700 -408.29949 -408.29949 -0.3869401 -1.1719968 1.1008537 -1.0896773 -408.29949 0 702800 -408.29949 -408.29949 -0.0041384601 0.74911741 -0.82989532 0.068362528 -408.29949 0 702900 -408.29949 -408.29949 -0.038944787 0.018948415 -0.03485136 -0.10093142 -408.29949 0 703000 -408.29949 -408.29949 -0.002514012 -0.0042695461 0.00067533287 -0.0039478228 -408.29949 0 703100 -408.29949 -408.29949 -2.1983763e-06 -1.6928941e-06 2.2237025e-06 -7.1259373e-06 -408.29949 0 703200 -408.29949 -408.29949 -3.6998616e-08 -8.8412955e-07 -8.8260188e-07 1.6557356e-06 -408.29949 0 703300 -408.29949 -408.29949 3.5936579e-09 3.9942133e-09 1.07201e-08 -3.9333395e-09 -408.29949 0 703368 -408.29949 -408.29949 -6.8739433e-10 -5.987221e-10 -4.6442303e-10 -9.9903786e-10 -408.29949 0 Loop time of 40.1679 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.298888615 -408.299492157 -408.299492157 Force two-norm initial, final = 0.465452 2.34393e-12 Force max component initial, final = 0.417192 8.51503e-13 Final line search alpha, max atom move = 1 8.51503e-13 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.536 | 37.536 | 37.536 | 0.0 | 93.45 Neigh | 0.46676 | 0.46676 | 0.46676 | 0.0 | 1.16 Comm | 0.71113 | 0.71113 | 0.71113 | 0.0 | 1.77 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.06 Other | | 1.431 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 44 Dangerous builds = 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 : 703368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703368 -408.37246 -408.37246 -147.54926 282.80269 25.049425 -750.49989 -408.37246 0 703400 -408.37373 -408.37373 -26.88359 -62.646964 12.792904 -30.79671 -408.37373 0 703500 -408.37388 -408.37388 -5.8860436 -3.3795378 -0.58126661 -13.697326 -408.37388 0 703600 -408.37388 -408.37388 1.8576314 0.60852359 3.3939293 1.5704413 -408.37388 0 703700 -408.37388 -408.37388 0.71447762 -2.3312371 2.6874691 1.7872009 -408.37388 0 703800 -408.37388 -408.37388 0.002066261 0.020414477 -0.025826092 0.011610397 -408.37388 0 703894 -408.37388 -408.37388 -0.0022089216 -0.0032148472 -0.0018492101 -0.0015627076 -408.37388 0 Loop time of 24.9601 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 = -408.372464716 -408.373884342 -408.373884342 Force two-norm initial, final = 0.711435 3.47835e-06 Force max component initial, final = 0.639582 2.73903e-06 Final line search alpha, max atom move = 1 2.73903e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.616 | 22.616 | 22.616 | 0.0 | 90.61 Neigh | 1.0354 | 1.0354 | 1.0354 | 0.0 | 4.15 Comm | 0.45429 | 0.45429 | 0.45429 | 0.0 | 1.82 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.8528 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 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 : 703894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703894 -408.47099 -408.47099 -192.22332 370.80275 39.566609 -987.03931 -408.47099 0 703900 -408.47267 -408.47267 -81.739571 -151.67022 -136.08377 42.535276 -408.47267 0 704000 -408.47346 -408.47346 -26.822948 -15.106954 -61.995073 -3.366817 -408.47346 0 704100 -408.47349 -408.47349 -2.1968679 2.6543908 -5.284096 -3.9608985 -408.47349 0 704200 -408.47349 -408.47349 -0.24502656 -1.3963176 1.0510149 -0.38977697 -408.47349 0 704300 -408.47349 -408.47349 -0.0080216588 0.0030175802 0.00087496729 -0.027957524 -408.47349 0 704400 -408.47349 -408.47349 -0.00054543891 -0.066270186 0.030815545 0.033818323 -408.47349 0 704437 -408.47349 -408.47349 0.00052961204 0.00087562212 0.0038781367 -0.0031649227 -408.47349 0 Loop time of 25.6551 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.470986672 -408.473491137 -408.473491137 Force two-norm initial, final = 0.935825 6.10589e-06 Force max component initial, final = 0.841035 3.30401e-06 Final line search alpha, max atom move = 1 3.30401e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.396 | 23.396 | 23.396 | 0.0 | 91.19 Neigh | 1.0246 | 1.0246 | 1.0246 | 0.0 | 3.99 Comm | 0.26654 | 0.26654 | 0.26654 | 0.0 | 1.04 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.00 Other | | 0.9662 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 86 Dangerous builds = 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 : 704437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704437 -408.59269 -408.59269 -239.17886 432.22912 56.153733 -1205.9194 -408.59269 0 704500 -408.59632 -408.59632 7.9102682 59.442495 -81.162268 45.450578 -408.59632 0 704600 -408.59647 -408.59647 2.4612764 1.2011538 -0.35550001 6.5381755 -408.59647 0 704700 -408.59647 -408.59647 0.27594554 0.32728608 -1.2376498 1.7382003 -408.59647 0 704800 -408.59648 -408.59648 3.3106974 4.5207131 3.7386377 1.6727415 -408.59648 0 704900 -408.59648 -408.59648 0.17094797 0.0012011864 0.29832704 0.21331569 -408.59648 0 704974 -408.59648 -408.59648 0.0020402251 -0.0096104393 0.027339158 -0.011608043 -408.59648 0 Loop time of 25.3493 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 = -408.592686131 -408.59647544 -408.59647544 Force two-norm initial, final = 1.1376 3.66987e-05 Force max component initial, final = 1.02733 2.32864e-05 Final line search alpha, max atom move = 1 2.32864e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.153 | 23.153 | 23.153 | 0.0 | 91.34 Neigh | 0.87922 | 0.87922 | 0.87922 | 0.0 | 3.47 Comm | 0.34204 | 0.34204 | 0.34204 | 0.0 | 1.35 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.041914 | 0.041914 | 0.041914 | 0.0 | 0.17 Other | | 0.933 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 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 : 704974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704974 -408.73499 -408.73499 -277.2257 478.30498 78.355387 -1388.3375 -408.73499 0 705000 -408.73938 -408.73938 -79.71024 42.633266 -194.78129 -86.982691 -408.73938 0 705100 -408.74006 -408.74006 -8.8596762 11.05601 -21.449825 -16.185213 -408.74006 0 705200 -408.74011 -408.74011 0.79868826 0.85010242 -0.64448073 2.1904431 -408.74011 0 705300 -408.74011 -408.74011 -0.85995023 -0.12619657 -0.92804323 -1.5256109 -408.74011 0 705400 -408.74011 -408.74011 0.069436677 0.60227222 -0.038155395 -0.35580679 -408.74011 0 705500 -408.74011 -408.74011 0.0007084108 0.00070539612 0.0012617058 0.00015813048 -408.74011 0 705600 -408.74011 -408.74011 3.1936843e-06 4.744954e-05 2.9965225e-07 -3.816814e-05 -408.74011 0 705700 -408.74011 -408.74011 -7.8259423e-08 -1.2778654e-06 1.9774993e-06 -9.3441213e-07 -408.74011 0 705791 -408.74011 -408.74011 -3.6853625e-08 -9.0541818e-09 -5.541503e-08 -4.6091665e-08 -408.74011 0 Loop time of 38.0385 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 = -408.734985257 -408.740112749 -408.740112749 Force two-norm initial, final = 1.30519 6.4103e-11 Force max component initial, final = 1.18245 4.71875e-11 Final line search alpha, max atom move = 1 4.71875e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.929 | 34.929 | 34.929 | 0.0 | 91.82 Neigh | 1.1737 | 1.1737 | 1.1737 | 0.0 | 3.09 Comm | 0.41881 | 0.41881 | 0.41881 | 0.0 | 1.10 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0020595 | 0.0020595 | 0.0020595 | 0.0 | 0.01 Other | | 1.515 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 705791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705791 -408.89417 -408.89417 -303.60021 503.43235 107.91821 -1522.1512 -408.89417 0 705800 -408.89862 -408.89862 -442.69987 -59.586553 -682.55482 -585.95824 -408.89862 0 705900 -408.90045 -408.90045 16.170541 38.065415 3.962539 6.4836682 -408.90045 0 706000 -408.90051 -408.90051 -2.361024 1.6932889 -3.0407098 -5.7356512 -408.90051 0 706100 -408.90051 -408.90051 0.41077015 3.1691506 -0.87545938 -1.0613808 -408.90051 0 706200 -408.90051 -408.90051 0.45728174 0.427754 0.53366976 0.41042145 -408.90051 0 706300 -408.90051 -408.90051 -0.00043419237 0.00076180391 -0.0017350519 -0.00032932915 -408.90051 0 706374 -408.90051 -408.90051 -4.3780429e-05 0.00028944928 3.0432904e-06 -0.00042383386 -408.90051 0 Loop time of 27.5364 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 = -408.894167928 -408.900511109 -408.900511109 Force two-norm initial, final = 1.4273 6.1049e-07 Force max component initial, final = 1.29607 3.60942e-07 Final line search alpha, max atom move = 1 3.60942e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 90.62 Neigh | 1.0867 | 1.0867 | 1.0867 | 0.0 | 3.95 Comm | 0.42691 | 0.42691 | 0.42691 | 0.0 | 1.55 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.00 Other | | 1.067 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 706374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706374 -409.06516 -409.06516 -319.8609 496.52377 145.25038 -1601.3568 -409.06516 0 706400 -409.07136 -409.07136 -116.61983 81.260261 -282.71544 -148.40431 -409.07136 0 706500 -409.07235 -409.07235 -20.28694 -49.937336 19.326597 -30.250083 -409.07235 0 706600 -409.07239 -409.07239 1.3617578 -0.42084993 5.6766984 -1.1705752 -409.07239 0 706700 -409.07239 -409.07239 -0.065685185 -0.23693208 0.78007879 -0.74020226 -409.07239 0 706800 -409.07239 -409.07239 0.2009659 0.14270825 0.33554172 0.12464772 -409.07239 0 706900 -409.07239 -409.07239 -0.025937846 0.046392484 -0.052901555 -0.071304467 -409.07239 0 707000 -409.07239 -409.07239 -0.022403834 -0.0075994067 -0.055200509 -0.0044115858 -409.07239 0 707100 -409.07239 -409.07239 -0.0075874898 -0.0074847244 -0.0071669627 -0.0081107823 -409.07239 0 707200 -409.07239 -409.07239 1.0547767e-07 4.241295e-06 -4.6572454e-06 7.3238342e-07 -409.07239 0 707300 -409.07239 -409.07239 -1.2042952e-08 5.0473426e-08 -7.0886908e-08 -1.5715375e-08 -409.07239 0 707400 -409.07239 -409.07239 -7.3911479e-09 3.0555656e-09 -1.6693567e-08 -8.5354418e-09 -409.07239 0 707468 -409.07239 -409.07239 -3.4371698e-09 -1.572289e-09 -3.4679323e-09 -5.2712881e-09 -409.07239 0 Loop time of 51.0948 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.065155194 -409.072388387 -409.072388387 Force two-norm initial, final = 1.49619 6.62273e-12 Force max component initial, final = 1.3631 4.4879e-12 Final line search alpha, max atom move = 1 4.4879e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.235 | 47.235 | 47.235 | 0.0 | 92.45 Neigh | 1.4505 | 1.4505 | 1.4505 | 0.0 | 2.84 Comm | 0.6542 | 0.6542 | 0.6542 | 0.0 | 1.28 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.022903 | 0.022903 | 0.022903 | 0.0 | 0.04 Other | | 1.732 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707468 -409.24132 -409.24132 -326.39524 451.26031 189.16638 -1619.6124 -409.24132 0 707500 -409.24831 -409.24831 8.581568 9.0997831 18.117807 -1.4728862 -409.24831 0 707600 -409.24892 -409.24892 1.5236906 1.8312333 1.8687931 0.87104535 -409.24892 0 707700 -409.24893 -409.24893 -2.0537522 -1.3607547 -3.695866 -1.1046359 -409.24893 0 707800 -409.24893 -409.24893 -0.16147606 -0.065572975 -0.36212848 -0.056726711 -409.24893 0 707900 -409.24893 -409.24893 1.3611754 2.6652407 -0.099684481 1.5179701 -409.24893 0 708000 -409.24893 -409.24893 -0.46485892 0.027270477 -0.80464211 -0.61720511 -409.24893 0 708100 -409.24893 -409.24893 0.0020570655 0.015466156 -0.010224331 0.00092937234 -409.24893 0 708165 -409.24893 -409.24893 -0.024682542 -0.017632113 -0.056577792 0.0001622794 -409.24893 0 Loop time of 32.1474 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 = -409.241323093 -409.248929608 -409.248929608 Force two-norm initial, final = 1.50569 6.45152e-05 Force max component initial, final = 1.37822 4.81322e-05 Final line search alpha, max atom move = 1 4.81322e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.624 | 29.624 | 29.624 | 0.0 | 92.15 Neigh | 0.9213 | 0.9213 | 0.9213 | 0.0 | 2.87 Comm | 0.55758 | 0.55758 | 0.55758 | 0.0 | 1.73 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.07 Other | | 1.022 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 708165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708165 -409.41446 -409.41446 -319.09231 363.38214 242.1358 -1562.7949 -409.41446 0 708200 -409.42118 -409.42118 -35.834511 -69.016618 -30.316773 -8.1701442 -409.42118 0 708300 -409.42173 -409.42173 3.5936739 -0.4639082 7.7471076 3.4978224 -409.42173 0 708400 -409.42174 -409.42174 -0.050364661 0.17195461 0.044386298 -0.36743489 -409.42174 0 708500 -409.42174 -409.42174 0.016374138 -0.16571297 -0.11808329 0.33291868 -409.42174 0 708600 -409.42174 -409.42174 0.0013635388 0.036331107 -0.021751716 -0.010488775 -409.42174 0 708700 -409.42174 -409.42174 4.0008967e-05 1.548497e-05 6.4565434e-05 3.9976497e-05 -409.42174 0 708800 -409.42174 -409.42174 1.6409324e-07 1.3121426e-06 -1.4329257e-06 6.1306286e-07 -409.42174 0 708885 -409.42174 -409.42174 2.3073839e-09 2.900081e-08 -1.2512323e-08 -9.5663355e-09 -409.42174 0 Loop time of 33.7446 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 = -409.414459461 -409.4217401 -409.4217401 Force two-norm initial, final = 1.44563 3.00805e-11 Force max component initial, final = 1.32947 2.46584e-11 Final line search alpha, max atom move = 1 2.46584e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.803 | 30.803 | 30.803 | 0.0 | 91.28 Neigh | 1.0976 | 1.0976 | 1.0976 | 0.0 | 3.25 Comm | 0.63243 | 0.63243 | 0.63243 | 0.0 | 1.87 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.07 Other | | 1.189 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 708885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708885 -409.57509 -409.57509 -293.16434 240.18205 306.34348 -1426.0186 -409.57509 0 708900 -409.58007 -409.58007 143.99727 89.534576 111.06759 231.38964 -409.58007 0 709000 -409.58121 -409.58121 -54.743747 -25.153615 -59.832625 -79.245002 -409.58121 0 709100 -409.58131 -409.58131 0.16801675 -7.54148 -3.3501278 11.395658 -409.58131 0 709200 -409.58131 -409.58131 -1.0334576 -4.3232562 -1.3965898 2.6194734 -409.58131 0 709300 -409.58131 -409.58131 0.19144841 -0.072381921 0.67203865 -0.0253115 -409.58131 0 709400 -409.58131 -409.58131 0.16502826 0.19976396 0.11745571 0.17786512 -409.58131 0 709405 -409.58131 -409.58131 -0.025129136 -0.0017570404 -0.024060693 -0.049569674 -409.58131 0 Loop time of 26.4187 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 = -409.575093351 -409.581309269 -409.581309269 Force two-norm initial, final = 1.31787 5.24547e-05 Force max component initial, final = 1.21277 4.21671e-05 Final line search alpha, max atom move = 1 4.21671e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.228 | 22.228 | 22.228 | 0.0 | 84.14 Neigh | 2.7755 | 2.7755 | 2.7755 | 0.0 | 10.51 Comm | 0.47783 | 0.47783 | 0.47783 | 0.0 | 1.81 Output | 0.020586 | 0.020586 | 0.020586 | 0.0 | 0.08 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.00 Other | | 0.9153 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 234 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709405 -409.71334 -409.71334 -250.06122 83.073444 373.92968 -1207.1868 -409.71334 0 709500 -409.71787 -409.71787 71.808361 14.312852 61.462244 139.64999 -409.71787 0 709600 -409.71791 -409.71791 -4.5393502 5.9547297 -5.8606748 -13.712105 -409.71791 0 709700 -409.71792 -409.71792 0.095640798 0.22265651 -0.073389055 0.13765494 -409.71792 0 709800 -409.71792 -409.71792 -0.12916346 -0.26706131 0.015216513 -0.13564558 -409.71792 0 709900 -409.71792 -409.71792 0.0055319525 0.0077224321 -0.014687077 0.023560502 -409.71792 0 710000 -409.71792 -409.71792 -0.00092878372 -0.00086953185 -0.0011234856 -0.00079333374 -409.71792 0 710100 -409.71792 -409.71792 -0.0001343581 0.00046066055 -0.00026166476 -0.00060207009 -409.71792 0 710200 -409.71792 -409.71792 1.5669257e-08 3.5235979e-08 -2.0104864e-09 1.3782278e-08 -409.71792 0 710300 -409.71792 -409.71792 5.2795468e-09 1.2398349e-09 7.8230475e-09 6.7757581e-09 -409.71792 0 710311 -409.71792 -409.71792 2.0924704e-09 9.0818056e-10 4.0997175e-09 1.269513e-09 -409.71792 0 Loop time of 41.5635 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713338828 -409.717915305 -409.717915305 Force two-norm initial, final = 1.12879 5.45856e-12 Force max component initial, final = 1.02641 3.4846e-12 Final line search alpha, max atom move = 1 3.4846e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.711 | 38.711 | 38.711 | 0.0 | 93.14 Neigh | 0.80347 | 0.80347 | 0.80347 | 0.0 | 1.93 Comm | 0.50425 | 0.50425 | 0.50425 | 0.0 | 1.21 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.05 Other | | 1.521 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710311 -409.82031 -409.82031 -193.45216 -101.00001 442.36471 -921.72119 -409.82031 0 710400 -409.823 -409.823 -2.1860673 15.763848 -17.023415 -5.2986352 -409.823 0 710500 -409.82307 -409.82307 2.7567371 1.9140167 2.9326179 3.4235767 -409.82307 0 710600 -409.82307 -409.82307 -0.28039647 -0.29852518 -0.66671883 0.1240546 -409.82307 0 710700 -409.82307 -409.82307 -1.2113121 -0.83734086 -1.2683664 -1.5282291 -409.82307 0 710800 -409.82307 -409.82307 -0.006855342 -0.0082846471 0.020936793 -0.033218172 -409.82307 0 710900 -409.82307 -409.82307 -0.0081221327 0.0053517191 0.0099633573 -0.039681474 -409.82307 0 711000 -409.82307 -409.82307 -0.00085459456 -0.00090535215 -0.00088156961 -0.00077686192 -409.82307 0 711100 -409.82307 -409.82307 -1.2936083e-06 -1.479962e-06 -2.1071673e-06 -2.9369569e-07 -409.82307 0 711155 -409.82307 -409.82307 1.1664987e-08 3.067903e-08 4.3552058e-08 -3.9236129e-08 -409.82307 0 Loop time of 39.2462 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 = -409.820314724 -409.823068615 -409.823068615 Force two-norm initial, final = 0.911646 9.25207e-11 Force max component initial, final = 0.783529 3.70094e-11 Final line search alpha, max atom move = 1 3.70094e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.413 | 36.413 | 36.413 | 0.0 | 92.78 Neigh | 1.0801 | 1.0801 | 1.0801 | 0.0 | 2.75 Comm | 0.34638 | 0.34638 | 0.34638 | 0.0 | 0.88 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.038544 | 0.038544 | 0.038544 | 0.0 | 0.10 Other | | 1.368 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 711155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711155 -409.88997 -409.88997 -127.28659 -290.88112 502.95103 -593.92968 -409.88997 0 711200 -409.89109 -409.89109 -75.268868 -14.819837 -137.4623 -73.524462 -409.89109 0 711300 -409.89119 -409.89119 10.263137 -5.1905806 15.511112 20.468878 -409.89119 0 711400 -409.8912 -409.8912 -0.38383886 0.40335102 -0.25275669 -1.3021109 -409.8912 0 711500 -409.8912 -409.8912 -0.28996624 -0.11219271 -0.29714874 -0.46055728 -409.8912 0 711591 -409.8912 -409.8912 7.9932733e-05 0.0050238176 -0.0064159005 0.001631881 -409.8912 0 Loop time of 20.6921 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 = -409.88997133 -409.891196662 -409.891196662 Force two-norm initial, final = 0.726608 7.46479e-06 Force max component initial, final = 0.504805 5.45122e-06 Final line search alpha, max atom move = 1 5.45122e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 91.22 Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 3.92 Comm | 0.36736 | 0.36736 | 0.36736 | 0.0 | 1.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.00 Other | | 0.6373 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711591 -409.92054 -409.92054 -57.46999 -463.68669 549.53605 -258.25933 -409.92054 0 711600 -409.92083 -409.92083 39.722105 -91.178316 148.35593 61.988696 -409.92083 0 711700 -409.9209 -409.9209 0.58831351 2.2212046 -1.8779054 1.4216413 -409.9209 0 711800 -409.9209 -409.9209 0.5936452 1.9914361 -1.2674681 1.0569676 -409.9209 0 711900 -409.9209 -409.9209 0.51222074 -0.13821751 0.45794133 1.2169384 -409.9209 0 712000 -409.9209 -409.9209 0.01536074 -0.092891069 0.16359468 -0.024621387 -409.9209 0 712100 -409.9209 -409.9209 -0.0066771415 0.0055052728 0.0066756489 -0.032212346 -409.9209 0 712200 -409.9209 -409.9209 -6.3092422e-05 1.600581e-05 -0.00010767773 -9.7605347e-05 -409.9209 0 712300 -409.9209 -409.9209 -1.321426e-07 -1.7625551e-06 -3.36465e-06 4.7307773e-06 -409.9209 0 712400 -409.9209 -409.9209 2.0220912e-09 3.0749874e-09 1.0342218e-08 -7.3509315e-09 -409.9209 0 712422 -409.9209 -409.9209 1.5076541e-08 3.7107515e-10 1.950116e-08 2.5357388e-08 -409.9209 0 Loop time of 37.8856 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 = -409.92054407 -409.920901038 -409.920901038 Force two-norm initial, final = 0.653966 2.89218e-11 Force max component initial, final = 0.467028 2.15512e-11 Final line search alpha, max atom move = 1 2.15512e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.488 | 35.488 | 35.488 | 0.0 | 93.67 Neigh | 0.21883 | 0.21883 | 0.21883 | 0.0 | 0.58 Comm | 0.57215 | 0.57215 | 0.57215 | 0.0 | 1.51 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.01 Other | | 1.604 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 712422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712422 -409.91511 -409.91511 9.9341042 -598.13008 574.27065 53.66174 -409.91511 0 712500 -409.9153 -409.9153 0.077002844 0.33448565 -0.13023216 0.026755042 -409.9153 0 712600 -409.9153 -409.9153 0.13784432 0.085551773 -0.10270205 0.43068323 -409.9153 0 712700 -409.9153 -409.9153 -0.0084784742 -0.013825655 0.00086680715 -0.012476574 -409.9153 0 712800 -409.9153 -409.9153 0.0022502863 0.0021969877 0.0021871155 0.0023667558 -409.9153 0 712900 -409.9153 -409.9153 7.165126e-07 -1.3417292e-07 1.7669084e-06 5.1680233e-07 -409.9153 0 713000 -409.9153 -409.9153 4.5404305e-08 4.4112286e-08 9.3064507e-08 -9.6387783e-10 -409.9153 0 713100 -409.9153 -409.9153 -3.0496733e-09 -2.0469876e-10 -5.6357953e-09 -3.3085257e-09 -409.9153 0 713119 -409.9153 -409.9153 1.1786295e-09 -2.8416697e-10 1.630941e-09 2.1891146e-09 -409.9153 0 Loop time of 31.486 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 = -409.915110846 -409.915302239 -409.915302239 Force two-norm initial, final = 0.706689 3.40504e-12 Force max component initial, final = 0.508304 1.86033e-12 Final line search alpha, max atom move = 1 1.86033e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.893 | 29.893 | 29.893 | 0.0 | 94.94 Neigh | 0.069098 | 0.069098 | 0.069098 | 0.0 | 0.22 Comm | 0.44724 | 0.44724 | 0.44724 | 0.0 | 1.42 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.01 Other | | 1.074 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713119 -409.88072 -409.88072 63.856146 -689.60239 574.70407 306.46676 -409.88072 0 713200 -409.88121 -409.88121 4.2687568 13.90574 3.6019745 -4.7014437 -409.88121 0 713300 -409.88122 -409.88122 0.51627174 1.3107768 2.5338028 -2.2957644 -409.88122 0 713400 -409.88122 -409.88122 0.27967098 0.25276479 0.49303657 0.093211596 -409.88122 0 713500 -409.88122 -409.88122 -0.0077676124 -0.0050063866 -0.0053418498 -0.012954601 -409.88122 0 713600 -409.88122 -409.88122 -1.8365686e-05 3.4586906e-05 2.2395034e-05 -0.000112079 -409.88122 0 713700 -409.88122 -409.88122 -3.2283216e-06 -1.2422369e-06 -5.3467182e-06 -3.0960096e-06 -409.88122 0 713800 -409.88122 -409.88122 1.1803207e-08 2.2636424e-08 -5.6191621e-09 1.839236e-08 -409.88122 0 713900 -409.88122 -409.88122 5.9108938e-08 1.0097944e-07 4.5496868e-08 3.0850505e-08 -409.88122 0 714000 -409.88122 -409.88122 2.3933845e-09 1.0658222e-08 -2.2437078e-09 -1.2343608e-09 -409.88122 0 714015 -409.88122 -409.88122 1.020267e-09 -1.32018e-09 5.3025496e-09 -9.2156853e-10 -409.88122 0 Loop time of 41.0389 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880722145 -409.881215781 -409.881215781 Force two-norm initial, final = 0.811078 6.8966e-12 Force max component initial, final = 0.586043 4.50505e-12 Final line search alpha, max atom move = 1 4.50505e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.618 | 38.618 | 38.618 | 0.0 | 94.10 Neigh | 0.36567 | 0.36567 | 0.36567 | 0.0 | 0.89 Comm | 0.4503 | 0.4503 | 0.4503 | 0.0 | 1.10 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.01 Other | | 1.602 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 714015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714015 -409.82665 -409.82665 103.65092 -723.57483 550.81615 483.71145 -409.82665 0 714100 -409.82755 -409.82755 -9.3460783 -34.685014 -6.7973899 13.444169 -409.82755 0 714200 -409.82756 -409.82756 0.065891325 -0.18975493 0.55314188 -0.16571297 -409.82756 0 714300 -409.82756 -409.82756 -0.00074721196 -0.0090301682 0.00486467 0.0019238623 -409.82756 0 714398 -409.82756 -409.82756 2.9840546e-05 0.00018763034 0.00011620102 -0.00021430972 -409.82756 0 Loop time of 17.9042 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 = -409.826647808 -409.827558936 -409.827558936 Force two-norm initial, final = 0.886264 2.66147e-07 Force max component initial, final = 0.614943 1.82118e-07 Final line search alpha, max atom move = 1 1.82118e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 91.21 Neigh | 0.6203 | 0.6203 | 0.6203 | 0.0 | 3.46 Comm | 0.26181 | 0.26181 | 0.26181 | 0.0 | 1.46 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.00 Other | | 0.6909 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714398 -409.76262 -409.76262 123.47454 -707.62353 501.4772 576.56996 -409.76262 0 714400 -409.76288 -409.76288 79.946023 149.62656 63.278358 26.933149 -409.76288 0 714500 -409.76379 -409.76379 2.6062775 4.6692276 1.0991741 2.0504308 -409.76379 0 714600 -409.76379 -409.76379 0.46628826 0.80176009 -0.18986835 0.78697305 -409.76379 0 714700 -409.76379 -409.76379 -0.025305961 -0.040051074 -0.0011269119 -0.034739896 -409.76379 0 714726 -409.76379 -409.76379 -0.00061646531 0.007623658 0.003523707 -0.012996761 -409.76379 0 Loop time of 15.3488 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 = -409.76262246 -409.763792005 -409.763792005 Force two-norm initial, final = 0.900259 2.67851e-05 Force max component initial, final = 0.601433 1.10452e-05 Final line search alpha, max atom move = 1 1.10452e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.093 | 14.093 | 14.093 | 0.0 | 91.82 Neigh | 0.41518 | 0.41518 | 0.41518 | 0.0 | 2.70 Comm | 0.32753 | 0.32753 | 0.32753 | 0.0 | 2.13 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.00 Other | | 0.5118 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714726 -409.69747 -409.69747 126.19847 -647.13062 431.05279 594.67325 -409.69747 0 714800 -409.69863 -409.69863 8.9867668 6.5629375 13.940103 6.4572595 -409.69863 0 714900 -409.69864 -409.69864 -0.3527634 -1.0939618 1.8000208 -1.7643493 -409.69864 0 715000 -409.69864 -409.69864 -0.022087035 0.019402797 -0.023549816 -0.062114085 -409.69864 0 715100 -409.69864 -409.69864 -0.013879666 -0.010839362 -0.016024026 -0.014775609 -409.69864 0 715200 -409.69864 -409.69864 -0.0073601567 -0.01468422 -0.0063360118 -0.0010602383 -409.69864 0 715300 -409.69864 -409.69864 4.3740235e-05 1.4672476e-05 7.8464977e-05 3.8083252e-05 -409.69864 0 715400 -409.69864 -409.69864 -4.2360853e-07 -7.069761e-07 -2.6171248e-07 -3.0213699e-07 -409.69864 0 715500 -409.69864 -409.69864 -1.4332923e-08 -2.2775523e-08 -2.4019285e-08 3.7960384e-09 -409.69864 0 715510 -409.69864 -409.69864 -8.9303507e-10 -3.8274508e-09 -1.9276297e-09 3.0759753e-09 -409.69864 0 Loop time of 35.8763 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.697467742 -409.69863833 -409.69863833 Force two-norm initial, final = 0.848763 1.23867e-11 Force max component initial, final = 0.550069 3.25473e-12 Final line search alpha, max atom move = 1 3.25473e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 92.85 Neigh | 0.58059 | 0.58059 | 0.58059 | 0.0 | 1.62 Comm | 0.63253 | 0.63253 | 0.63253 | 0.0 | 1.76 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.00 Other | | 1.35 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715510 -409.63848 -409.63848 115.31715 -544.45009 350.51142 539.89011 -409.63848 0 715600 -409.63942 -409.63942 -7.8072209 -3.1342438 -9.6559739 -10.631445 -409.63942 0 715700 -409.63942 -409.63942 -0.61131502 0.049637703 -0.5682933 -1.3152895 -409.63942 0 715800 -409.63942 -409.63942 0.19452972 0.11190128 0.13116417 0.34052371 -409.63942 0 715900 -409.63942 -409.63942 0.083104454 0.14532607 0.14903475 -0.045047466 -409.63942 0 716000 -409.63942 -409.63942 -0.0041510632 0.0058591108 -0.00046741604 -0.017844884 -409.63942 0 716100 -409.63942 -409.63942 -0.0082175225 -0.0040065022 -0.015692502 -0.0049535629 -409.63942 0 716174 -409.63942 -409.63942 0.00019684672 0.0025014239 0.0038006822 -0.0057115659 -409.63942 0 Loop time of 30.5521 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 = -409.638479849 -409.63942138 -409.63942138 Force two-norm initial, final = 0.732657 1.20248e-05 Force max component initial, final = 0.462834 4.85493e-06 Final line search alpha, max atom move = 1 4.85493e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.603 | 28.603 | 28.603 | 0.0 | 93.62 Neigh | 0.5438 | 0.5438 | 0.5438 | 0.0 | 1.78 Comm | 0.41157 | 0.41157 | 0.41157 | 0.0 | 1.35 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.00 Other | | 0.9915 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 716174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716174 -409.59123 -409.59123 94.608678 -419.68937 263.86399 439.65142 -409.59123 0 716200 -409.59178 -409.59178 24.856116 14.677147 85.88339 -25.992188 -409.59178 0 716300 -409.59183 -409.59183 -1.6625243 -4.7296477 4.4866789 -4.7446041 -409.59183 0 716400 -409.59183 -409.59183 -1.9869645 -2.0379748 -0.92307194 -2.9998467 -409.59183 0 716500 -409.59183 -409.59183 0.36340606 0.83950921 0.039506473 0.21120251 -409.59183 0 716600 -409.59183 -409.59183 -0.0016568411 0.00085904482 0.0032379742 -0.0090675424 -409.59183 0 716700 -409.59183 -409.59183 -0.00049668944 -0.0010369543 -0.00051534762 6.2233643e-05 -409.59183 0 716800 -409.59183 -409.59183 -7.4986804e-07 4.8573212e-06 -4.582798e-06 -2.5241273e-06 -409.59183 0 716900 -409.59183 -409.59183 -1.162718e-07 -1.4452391e-07 -9.9457883e-08 -1.048336e-07 -409.59183 0 716963 -409.59183 -409.59183 2.4807006e-08 -4.8610932e-08 2.5511243e-08 9.7520706e-08 -409.59183 0 Loop time of 36.2077 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 = -409.591227074 -409.591831691 -409.591831691 Force two-norm initial, final = 0.576462 9.98333e-11 Force max component initial, final = 0.373779 8.29034e-11 Final line search alpha, max atom move = 1 8.29034e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.791 | 33.791 | 33.791 | 0.0 | 93.33 Neigh | 0.58955 | 0.58955 | 0.58955 | 0.0 | 1.63 Comm | 0.54303 | 0.54303 | 0.54303 | 0.0 | 1.50 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.06 Other | | 1.261 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 716963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716963 -409.55959 -409.55959 61.953159 -270.57191 166.58055 289.85083 -409.55959 0 717000 -409.55985 -409.55985 -20.890945 -2.3805202 -31.584337 -28.707979 -409.55985 0 717100 -409.55986 -409.55986 -0.1915274 -0.13577436 -0.21253059 -0.22627724 -409.55986 0 717200 -409.55986 -409.55986 -0.30382406 -0.026686952 -0.62971956 -0.25506567 -409.55986 0 717300 -409.55986 -409.55986 -0.030311072 -0.013684456 -0.070115781 -0.0071329796 -409.55986 0 717400 -409.55986 -409.55986 -4.4294314e-05 5.2916973e-05 -7.4432209e-05 -0.00011136771 -409.55986 0 717500 -409.55986 -409.55986 2.7043509e-07 3.2374924e-07 2.5966869e-07 2.2788736e-07 -409.55986 0 717575 -409.55986 -409.55986 -1.3147742e-09 -2.0959319e-09 2.5810677e-10 -2.1064976e-09 -409.55986 0 Loop time of 28.0029 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 = -409.559588272 -409.559860492 -409.559860492 Force two-norm initial, final = 0.374852 5.36072e-12 Force max component initial, final = 0.246441 1.79093e-12 Final line search alpha, max atom move = 1 1.79093e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.138 | 26.138 | 26.138 | 0.0 | 93.34 Neigh | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.04 Comm | 0.39683 | 0.39683 | 0.39683 | 0.0 | 1.42 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.08 Other | | 1.154 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 717575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717575 -409.54591 -409.54591 28.619641 -114.60274 70.806168 129.6555 -409.54591 0 717600 -409.54596 -409.54596 4.0105615 3.7734757 4.7372667 3.520942 -409.54596 0 717700 -409.54597 -409.54597 0.29573479 -0.33578696 1.8506941 -0.62770278 -409.54597 0 717800 -409.54597 -409.54597 -0.039595789 -0.045520013 -0.046117969 -0.027149384 -409.54597 0 717900 -409.54597 -409.54597 -0.0016023707 -0.0010576348 -0.0016250142 -0.002124463 -409.54597 0 717922 -409.54597 -409.54597 -0.00010525945 0.00027775651 0.00029354376 -0.0008870786 -409.54597 0 Loop time of 15.8634 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 = -409.545909535 -409.545966615 -409.545966615 Force two-norm initial, final = 0.163406 8.36487e-07 Force max component initial, final = 0.110243 7.54248e-07 Final line search alpha, max atom move = 1 7.54248e-07 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 94.70 Neigh | 0.11383 | 0.11383 | 0.11383 | 0.0 | 0.72 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.87 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.01 Other | | 0.5871 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717922 -409.55112 -409.55112 -10.079974 42.6157 -26.221675 -46.633948 -409.55112 0 718000 -409.55113 -409.55113 -1.2889573 0.81784671 1.1576968 -5.8424155 -409.55113 0 718100 -409.55114 -409.55114 0.19204161 -0.098797175 2.0573556 -1.3824336 -409.55114 0 718200 -409.55114 -409.55114 0.66386374 0.54776658 1.8601651 -0.41634044 -409.55114 0 718300 -409.55114 -409.55114 -0.094126538 -0.11788875 -0.042933731 -0.12155714 -409.55114 0 718400 -409.55114 -409.55114 -0.004809859 -0.0039493301 -0.0048868214 -0.0055934254 -409.55114 0 718500 -409.55114 -409.55114 -4.5619859e-06 -5.3174124e-06 -5.4283468e-06 -2.9401986e-06 -409.55114 0 718600 -409.55114 -409.55114 -6.6629685e-08 -2.4941835e-07 1.6666814e-07 -1.1713885e-07 -409.55114 0 718700 -409.55114 -409.55114 1.2258421e-08 2.0202355e-08 4.4141156e-08 -2.7568248e-08 -409.55114 0 718775 -409.55114 -409.55114 -4.5160682e-09 -2.4447913e-09 -2.4184509e-09 -8.6849625e-09 -409.55114 0 Loop time of 38.5374 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 = -409.551121645 -409.551135829 -409.551135829 Force two-norm initial, final = 0.0612118 1.12632e-11 Force max component initial, final = 0.0396527 7.38485e-12 Final line search alpha, max atom move = 1 7.38485e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.36 | 36.36 | 36.36 | 0.0 | 94.35 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.32 Comm | 0.58955 | 0.58955 | 0.58955 | 0.0 | 1.53 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0019252 | 0.0019252 | 0.0019252 | 0.0 | 0.00 Other | | 1.463 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718775 -409.57486 -409.57486 -44.907133 202.20185 -121.43286 -215.49038 -409.57486 0 718800 -409.57499 -409.57499 -5.0478558 -9.8712349 -15.746403 10.474071 -409.57499 0 718900 -409.57502 -409.57502 0.34465342 1.0876954 0.71878377 -0.7725189 -409.57502 0 719000 -409.57502 -409.57502 0.042563675 -0.19253317 0.20499423 0.11522996 -409.57502 0 719100 -409.57502 -409.57502 0.0067078874 0.0070943475 0.00091838074 0.012110934 -409.57502 0 719200 -409.57502 -409.57502 -4.5866098e-05 3.516677e-06 9.7324656e-05 -0.00023843963 -409.57502 0 719266 -409.57502 -409.57502 -6.9778759e-09 -8.6199342e-08 8.9726222e-08 -2.4460508e-08 -409.57502 0 Loop time of 22.5601 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574862839 -409.575016285 -409.575016285 Force two-norm initial, final = 0.278559 1.91348e-10 Force max component initial, final = 0.183229 7.62947e-11 Final line search alpha, max atom move = 1 7.62947e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.981 | 20.981 | 20.981 | 0.0 | 93.00 Neigh | 0.4543 | 0.4543 | 0.4543 | 0.0 | 2.01 Comm | 0.32379 | 0.32379 | 0.32379 | 0.0 | 1.44 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.01 Other | | 0.7996 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 719266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719266 -409.61535 -409.61535 -76.508454 349.00416 -214.25608 -364.27344 -409.61535 0 719300 -409.61575 -409.61575 26.396795 63.226716 -12.640793 28.604463 -409.61575 0 719400 -409.61578 -409.61578 2.739014 5.4655766 2.6819613 0.069504083 -409.61578 0 719500 -409.61578 -409.61578 -1.4771897 -3.7762371 0.32849852 -0.9838304 -409.61578 0 719600 -409.61578 -409.61578 -0.18635783 0.080854514 -0.77339329 0.13346529 -409.61578 0 719700 -409.61578 -409.61578 -0.041338073 -0.056959719 -0.058987062 -0.0080674367 -409.61578 0 719800 -409.61578 -409.61578 -0.00074744026 3.6522625e-05 -0.0020324886 -0.0002463548 -409.61578 0 719900 -409.61578 -409.61578 -1.3591611e-06 7.8390529e-06 -4.8115538e-06 -7.1049823e-06 -409.61578 0 720000 -409.61578 -409.61578 -5.0851419e-08 -9.6144124e-08 -2.1815284e-08 -3.459485e-08 -409.61578 0 720100 -409.61578 -409.61578 -5.0316388e-08 5.1335607e-08 -5.6178563e-08 -1.4610621e-07 -409.61578 0 720122 -409.61578 -409.61578 6.1405261e-09 1.2469774e-08 8.451755e-09 -2.4999507e-09 -409.61578 0 Loop time of 39.0704 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 = -409.615349377 -409.615783701 -409.615783701 Force two-norm initial, final = 0.477268 1.79308e-11 Force max component initial, final = 0.309727 1.06002e-11 Final line search alpha, max atom move = 1 1.06002e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.565 | 36.565 | 36.565 | 0.0 | 93.59 Neigh | 0.50689 | 0.50689 | 0.50689 | 0.0 | 1.30 Comm | 0.64312 | 0.64312 | 0.64312 | 0.0 | 1.65 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.058805 | 0.058805 | 0.058805 | 0.0 | 0.15 Other | | 1.296 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 720122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720122 -409.66939 -409.66939 -104.16572 479.29251 -304.33332 -487.45635 -409.66939 0 720200 -409.67015 -409.67015 10.076399 9.9928761 25.13572 -4.8993979 -409.67015 0 720300 -409.67016 -409.67016 0.54185223 1.1242339 0.3831206 0.11820223 -409.67016 0 720400 -409.67016 -409.67016 -0.14179985 -0.43028209 -0.31111306 0.3159956 -409.67016 0 720500 -409.67016 -409.67016 -0.00033733224 -0.0042637367 0.0012661381 0.0019856019 -409.67016 0 720600 -409.67016 -409.67016 -2.0371782e-07 2.5350166e-05 -2.3803094e-05 -2.1582262e-06 -409.67016 0 720661 -409.67016 -409.67016 3.7888668e-08 2.0503797e-07 -1.9475262e-07 1.0338066e-07 -409.67016 0 Loop time of 25.1159 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669385064 -409.670163429 -409.670163429 Force two-norm initial, final = 0.65065 2.57987e-10 Force max component initial, final = 0.414438 1.7427e-10 Final line search alpha, max atom move = 1 1.7427e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.278 | 23.278 | 23.278 | 0.0 | 92.68 Neigh | 0.59752 | 0.59752 | 0.59752 | 0.0 | 2.38 Comm | 0.31536 | 0.31536 | 0.31536 | 0.0 | 1.26 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.07 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.07 Other | | 0.8915 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 720661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720661 -409.73219 -409.73219 -116.7875 588.01062 -382.89268 -555.48044 -409.73219 0 720700 -409.73318 -409.73318 -9.0651615 -5.7557787 -20.544825 -0.89488107 -409.73318 0 720800 -409.73323 -409.73323 2.9462741 8.9863687 0.85133668 -0.99888319 -409.73323 0 720900 -409.73324 -409.73324 -3.0374627 -3.9980217 -3.409949 -1.7044175 -409.73324 0 721000 -409.73324 -409.73324 0.31297736 0.42700163 0.27447939 0.23745106 -409.73324 0 721100 -409.73324 -409.73324 2.1624592e-05 -0.00042667962 0.0016660954 -0.001174542 -409.73324 0 721200 -409.73324 -409.73324 9.0309404e-09 4.9518479e-08 -4.0198686e-08 1.7773029e-08 -409.73324 0 721300 -409.73324 -409.73324 4.0100379e-09 1.3036438e-08 2.8489109e-09 -3.8552349e-09 -409.73324 0 721357 -409.73324 -409.73324 -8.9174112e-09 -1.478459e-08 1.5176013e-09 -1.3485245e-08 -409.73324 0 Loop time of 32.0784 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 = -409.732185455 -409.733240527 -409.733240527 Force two-norm initial, final = 0.776907 2.10914e-11 Force max component initial, final = 0.499888 1.25641e-11 Final line search alpha, max atom move = 1 1.25641e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.841 | 29.841 | 29.841 | 0.0 | 93.03 Neigh | 0.5685 | 0.5685 | 0.5685 | 0.0 | 1.77 Comm | 0.55082 | 0.55082 | 0.55082 | 0.0 | 1.72 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.06 Modify | 0.034179 | 0.034179 | 0.034179 | 0.0 | 0.11 Other | | 1.063 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721357 -409.79727 -409.79727 -119.33549 669.01141 -454.61492 -572.40296 -409.79727 0 721400 -409.79838 -409.79838 25.468769 50.669264 109.1359 -83.398862 -409.79838 0 721500 -409.79844 -409.79844 0.43419917 1.1920655 -0.31448355 0.42501557 -409.79844 0 721600 -409.79844 -409.79844 0.14045035 -0.58877977 1.0272977 -0.017166932 -409.79844 0 721700 -409.79844 -409.79844 0.17447172 0.25964483 0.085487221 0.1782831 -409.79844 0 721800 -409.79844 -409.79844 0.019823547 -0.032782039 -0.056050261 0.14830294 -409.79844 0 721900 -409.79844 -409.79844 0.0051267892 -0.0056723925 0.0005360127 0.020516747 -409.79844 0 721913 -409.79844 -409.79844 -0.0004857152 -0.0015182953 -0.0011454184 0.0012065681 -409.79844 0 Loop time of 25.9383 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79727124 -409.798436158 -409.798436158 Force two-norm initial, final = 0.857801 3.26421e-06 Force max component initial, final = 0.568697 1.29007e-06 Final line search alpha, max atom move = 1 1.29007e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.819 | 23.819 | 23.819 | 0.0 | 91.83 Neigh | 0.77339 | 0.77339 | 0.77339 | 0.0 | 2.98 Comm | 0.48135 | 0.48135 | 0.48135 | 0.0 | 1.86 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.00 Other | | 0.863 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 721913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721913 -409.85659 -409.85659 -110.35895 701.83694 -514.2212 -518.69259 -409.85659 0 722000 -409.8576 -409.8576 6.2093577 16.720979 -10.167679 12.074773 -409.8576 0 722100 -409.85761 -409.85761 -0.11633106 -0.16115665 -0.060637472 -0.12719905 -409.85761 0 722200 -409.85761 -409.85761 0.0054905833 -0.013115481 0.022186333 0.0074008975 -409.85761 0 722300 -409.85761 -409.85761 -0.0019318085 -0.0015617173 -0.0021813315 -0.0020523766 -409.85761 0 722400 -409.85761 -409.85761 -1.2601171e-06 4.3116381e-06 5.738025e-06 -1.3830014e-05 -409.85761 0 722474 -409.85761 -409.85761 -6.5259235e-08 -1.3902252e-07 -2.0017344e-07 1.4341826e-07 -409.85761 0 Loop time of 26.3202 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 = -409.856586619 -409.85761141 -409.85761141 Force two-norm initial, final = 0.873533 2.506e-10 Force max component initial, final = 0.596544 1.70175e-10 Final line search alpha, max atom move = 1 1.70175e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.866 | 23.866 | 23.866 | 0.0 | 90.68 Neigh | 1.0757 | 1.0757 | 1.0757 | 0.0 | 4.09 Comm | 0.40284 | 0.40284 | 0.40284 | 0.0 | 1.53 Output | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.08 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.00 Other | | 0.9535 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 722474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722474 -409.90085 -409.90085 -81.234899 696.06871 -554.33268 -385.44072 -409.90085 0 722500 -409.90146 -409.90146 -6.332058 -15.518237 -5.2627555 1.7848187 -409.90146 0 722600 -409.90152 -409.90152 4.0547718 5.2101092 0.9253594 6.0288468 -409.90152 0 722700 -409.90152 -409.90152 0.9995585 0.64617368 1.744492 0.60800981 -409.90152 0 722800 -409.90152 -409.90152 0.026540818 -0.0036834497 -0.022119414 0.10542532 -409.90152 0 722900 -409.90152 -409.90152 -7.1308161e-06 -6.6054445e-06 2.2494433e-05 -3.7281437e-05 -409.90152 0 723000 -409.90152 -409.90152 -2.0043515e-08 1.8669744e-06 -1.4570746e-06 -4.7003034e-07 -409.90152 0 723057 -409.90152 -409.90152 -2.6102649e-09 -2.0680608e-08 4.9039931e-09 7.9458206e-09 -409.90152 0 Loop time of 26.8128 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 = -409.900848283 -409.901516402 -409.901516402 Force two-norm initial, final = 0.831576 2.5996e-11 Force max component initial, final = 0.591591 1.75687e-11 Final line search alpha, max atom move = 1 1.75687e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.883 | 24.883 | 24.883 | 0.0 | 92.80 Neigh | 0.51933 | 0.51933 | 0.51933 | 0.0 | 1.94 Comm | 0.32591 | 0.32591 | 0.32591 | 0.0 | 1.22 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.08 Modify | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.08 Other | | 1.042 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723057 -409.92055 -409.92055 -35.608595 638.85225 -572.42523 -173.25281 -409.92055 0 723100 -409.92083 -409.92083 -0.38430621 -8.2457843 6.0315345 1.0613312 -409.92083 0 723200 -409.92084 -409.92084 -1.7387135 -2.008506 0.31525295 -3.5228876 -409.92084 0 723300 -409.92084 -409.92084 -0.45745346 -0.71305327 -1.2725652 0.61325806 -409.92084 0 723400 -409.92084 -409.92084 -0.82311325 -0.99265767 -0.57052395 -0.90615813 -409.92084 0 723500 -409.92084 -409.92084 0.44221626 0.50662623 -0.02517425 0.8451968 -409.92084 0 723600 -409.92084 -409.92084 -0.013861208 -0.0012373694 -0.021292377 -0.019053877 -409.92084 0 723700 -409.92084 -409.92084 0.0083309111 -0.00032106457 0.014492826 0.010820972 -409.92084 0 723800 -409.92084 -409.92084 -1.4126976e-05 0.00026277435 -6.8894877e-05 -0.00023626041 -409.92084 0 723900 -409.92084 -409.92084 -1.6506687e-07 1.0864705e-07 -4.3088308e-07 -1.7296459e-07 -409.92084 0 723983 -409.92084 -409.92084 2.7149357e-08 2.355808e-08 1.8244556e-08 3.9645437e-08 -409.92084 0 Loop time of 42.1568 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 = -409.920552609 -409.920839043 -409.920839043 Force two-norm initial, final = 0.7456 4.70899e-11 Force max component initial, final = 0.542929 3.3694e-11 Final line search alpha, max atom move = 1 3.3694e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.803 | 39.803 | 39.803 | 0.0 | 94.42 Neigh | 0.28805 | 0.28805 | 0.28805 | 0.0 | 0.68 Comm | 0.52922 | 0.52922 | 0.52922 | 0.0 | 1.26 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.01 Other | | 1.533 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 723983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723983 -409.90739 -409.90739 26.126839 527.97606 -567.30773 117.71219 -409.90739 0 724000 -409.90759 -409.90759 -44.205949 -68.962714 -42.824958 -20.830176 -409.90759 0 724100 -409.9076 -409.9076 -0.88478069 -7.6651831 0.75763175 4.2532092 -409.9076 0 724200 -409.9076 -409.9076 0.19246879 0.30047688 0.073545574 0.20338391 -409.9076 0 724300 -409.9076 -409.9076 -0.0071538877 -0.013073961 -0.0020994743 -0.006288228 -409.9076 0 724369 -409.9076 -409.9076 0.00016370377 -0.015481869 0.030687365 -0.014714385 -409.9076 0 Loop time of 17.6793 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.907392029 -409.907598688 -409.907598688 Force two-norm initial, final = 0.667484 3.18954e-05 Force max component initial, final = 0.482114 2.60875e-05 Final line search alpha, max atom move = 1 2.60875e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.569 | 16.569 | 16.569 | 0.0 | 93.72 Neigh | 0.25096 | 0.25096 | 0.25096 | 0.0 | 1.42 Comm | 0.39156 | 0.39156 | 0.39156 | 0.0 | 2.21 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.4669 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 724369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724369 -409.85607 -409.85607 94.706388 374.7623 -539.409 448.76587 -409.85607 0 724400 -409.85679 -409.85679 -10.943961 -10.048004 -3.6974297 -19.08645 -409.85679 0 724500 -409.85683 -409.85683 -0.10635523 -4.1118138 1.3049086 2.4878394 -409.85683 0 724600 -409.85683 -409.85683 0.40909446 0.26567162 0.52827141 0.43334036 -409.85683 0 724700 -409.85683 -409.85683 0.012933537 0.065741377 -0.014072059 -0.012868707 -409.85683 0 724800 -409.85683 -409.85683 0.025141087 4.7450974e-05 0.049065676 0.026310135 -409.85683 0 724900 -409.85683 -409.85683 -7.6239254e-05 -0.00057423123 -0.00018969374 0.00053520721 -409.85683 0 725000 -409.85683 -409.85683 -3.7409162e-06 7.075308e-06 -1.3097083e-05 -5.2009738e-06 -409.85683 0 725100 -409.85683 -409.85683 -8.9429283e-07 -9.8881806e-07 -9.7715234e-07 -7.1690809e-07 -409.85683 0 725156 -409.85683 -409.85683 1.0028363e-08 5.7954373e-08 1.3580392e-09 -2.9227324e-08 -409.85683 0 Loop time of 36.1865 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 = -409.856074036 -409.856831169 -409.856831169 Force two-norm initial, final = 0.688951 5.85537e-11 Force max component initial, final = 0.458413 4.92463e-11 Final line search alpha, max atom move = 1 4.92463e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.564 | 33.564 | 33.564 | 0.0 | 92.75 Neigh | 0.64096 | 0.64096 | 0.64096 | 0.0 | 1.77 Comm | 0.56417 | 0.56417 | 0.56417 | 0.0 | 1.56 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.018081 | 0.018081 | 0.018081 | 0.0 | 0.05 Other | | 1.399 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 725156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725156 -409.7658 -409.7658 172.35237 194.41553 -489.85657 812.49815 -409.7658 0 725200 -409.76777 -409.76777 -8.1581855 -21.628869 -7.3694681 4.5237808 -409.76777 0 725300 -409.76787 -409.76787 6.547612 8.1630466 13.358782 -1.878993 -409.76787 0 725400 -409.76788 -409.76788 -2.2544693 1.30126 -1.2161707 -6.8484972 -409.76788 0 725500 -409.76788 -409.76788 0.097917122 0.074149485 0.051136691 0.16846519 -409.76788 0 725600 -409.76788 -409.76788 -0.030783957 -0.0069072792 -0.012368262 -0.07307633 -409.76788 0 725700 -409.76788 -409.76788 -0.0021854383 -0.001471948 -0.0022166452 -0.0028677217 -409.76788 0 725800 -409.76788 -409.76788 -9.12603e-06 -6.1751348e-06 -1.5181164e-05 -6.0217906e-06 -409.76788 0 725900 -409.76788 -409.76788 2.1150114e-07 3.1890739e-07 4.6508653e-07 -1.4949051e-07 -409.76788 0 726000 -409.76788 -409.76788 -2.9373386e-10 9.3335561e-10 -2.5713946e-09 7.5683738e-10 -409.76788 0 726030 -409.76788 -409.76788 -6.1214989e-09 -6.9605501e-10 -9.3727666e-09 -8.2956752e-09 -409.76788 0 Loop time of 39.9711 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 = -409.76580178 -409.767877013 -409.767877013 Force two-norm initial, final = 0.855286 1.15673e-11 Force max component initial, final = 0.690545 7.96875e-12 Final line search alpha, max atom move = 1 7.96875e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.445 | 37.445 | 37.445 | 0.0 | 93.68 Neigh | 0.56324 | 0.56324 | 0.56324 | 0.0 | 1.41 Comm | 0.51963 | 0.51963 | 0.51963 | 0.0 | 1.30 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.018202 | 0.018202 | 0.018202 | 0.0 | 0.05 Other | | 1.424 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726030 -409.64064 -409.64064 240.8112 1.3373719 -425.02705 1146.1233 -409.64064 0 726100 -409.64443 -409.64443 20.762059 16.262797 24.5081 21.515279 -409.64443 0 726200 -409.64456 -409.64456 -0.31916197 -0.54012757 -0.043955988 -0.37340234 -409.64456 0 726300 -409.64456 -409.64456 -0.41064182 -0.68337321 -0.11889711 -0.42965512 -409.64456 0 726400 -409.64456 -409.64456 0.15295933 0.38490291 0.084580049 -0.010604962 -409.64456 0 726500 -409.64456 -409.64456 0.0088579221 -0.034549473 -0.010624172 0.071747411 -409.64456 0 726600 -409.64456 -409.64456 -0.0016432524 -0.0034838397 -0.0027196295 0.001273712 -409.64456 0 726625 -409.64456 -409.64456 -0.0019481659 0.0012314397 -0.0064323681 -0.00064356928 -409.64456 0 Loop time of 27.6632 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 = -409.640637173 -409.644560647 -409.644560647 Force two-norm initial, final = 1.08881 5.65646e-06 Force max component initial, final = 0.974219 5.46945e-06 Final line search alpha, max atom move = 1 5.46945e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.54 | 25.54 | 25.54 | 0.0 | 92.32 Neigh | 0.65939 | 0.65939 | 0.65939 | 0.0 | 2.38 Comm | 0.35361 | 0.35361 | 0.35361 | 0.0 | 1.28 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.00 Other | | 1.109 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 726625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726625 -409.48841 -409.48841 296.11141 -179.33735 -357.23071 1424.9023 -409.48841 0 726700 -409.4942 -409.4942 -37.846371 -93.417131 -32.039523 11.91754 -409.4942 0 726800 -409.49424 -409.49424 -7.7679678 -10.577936 3.0615088 -15.787477 -409.49424 0 726900 -409.49424 -409.49424 -0.89740392 -1.9594508 -2.410572 1.677811 -409.49424 0 727000 -409.49424 -409.49424 -0.0024894856 -0.014651102 -0.0021291178 0.0093117631 -409.49424 0 727100 -409.49424 -409.49424 -0.0073544239 -0.0029388668 -0.0078957054 -0.011228699 -409.49424 0 727200 -409.49424 -409.49424 -0.00020253259 -0.0011600158 -0.00061063258 0.0011630506 -409.49424 0 727300 -409.49424 -409.49424 -2.9298917e-06 -1.1683256e-06 -9.8408514e-06 2.219502e-06 -409.49424 0 727400 -409.49424 -409.49424 2.8739299e-08 -2.8579083e-10 2.2657192e-08 6.3846496e-08 -409.49424 0 727500 -409.49424 -409.49424 -1.7624107e-08 -3.0886101e-08 -2.7365269e-08 5.37905e-09 -409.49424 0 727582 -409.49424 -409.49424 1.0678306e-08 1.1786404e-08 1.0244689e-08 1.0003823e-08 -409.49424 0 Loop time of 44.4155 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.488411821 -409.494241812 -409.494241812 Force two-norm initial, final = 1.32052 1.61715e-11 Force max component initial, final = 1.21141 1.00242e-11 Final line search alpha, max atom move = 1 1.00242e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.02 | 41.02 | 41.02 | 0.0 | 92.35 Neigh | 1.1902 | 1.1902 | 1.1902 | 0.0 | 2.68 Comm | 0.46075 | 0.46075 | 0.46075 | 0.0 | 1.04 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.05 Other | | 1.722 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 727582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727582 -409.319 -409.319 331.64254 -335.37635 -291.55444 1621.8584 -409.319 0 727600 -409.32552 -409.32552 0.69045756 -6.8413106 6.6453774 2.2673059 -409.32552 0 727700 -409.32629 -409.32629 1.3913056 8.6088202 3.5721978 -8.0071012 -409.32629 0 727800 -409.32629 -409.32629 -2.3289526 0.38086062 -4.3138111 -3.0539073 -409.32629 0 727900 -409.32629 -409.32629 0.58968381 0.25371238 0.7649692 0.75036984 -409.32629 0 728000 -409.32629 -409.32629 -0.11899036 -0.27823429 -0.14093254 0.062195751 -409.32629 0 728100 -409.32629 -409.32629 -0.02158835 -0.032605536 -0.022186147 -0.0099733659 -409.32629 0 728200 -409.32629 -409.32629 -0.0058396776 -0.005393951 0.00024531989 -0.012370402 -409.32629 0 728300 -409.32629 -409.32629 -0.0046065351 -0.0043266955 -0.004525866 -0.0049670436 -409.32629 0 728400 -409.32629 -409.32629 -3.5827673e-07 1.640692e-05 -1.7881094e-05 3.9934312e-07 -409.32629 0 728500 -409.32629 -409.32629 1.6124174e-08 2.8683108e-08 8.5966373e-09 1.1092777e-08 -409.32629 0 728556 -409.32629 -409.32629 7.8614663e-09 1.1544488e-09 5.1513552e-09 1.7278595e-08 -409.32629 0 Loop time of 44.6413 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.318996683 -409.326291251 -409.326291251 Force two-norm initial, final = 1.49986 2.02004e-11 Force max component initial, final = 1.37917 1.46896e-11 Final line search alpha, max atom move = 1 1.46896e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.664 | 41.664 | 41.664 | 0.0 | 93.33 Neigh | 0.65954 | 0.65954 | 0.65954 | 0.0 | 1.48 Comm | 0.46911 | 0.46911 | 0.46911 | 0.0 | 1.05 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.018623 | 0.018623 | 0.018623 | 0.0 | 0.04 Other | | 1.829 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 728556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728556 -409.14245 -409.14245 347.9299 -451.40523 -229.40962 1724.6045 -409.14245 0 728600 -409.15009 -409.15009 5.946429 -165.09806 62.402843 120.5345 -409.15009 0 728700 -409.15046 -409.15046 -0.1936337 -2.0436722 2.4723171 -1.009546 -409.15046 0 728800 -409.15046 -409.15046 -0.11034786 0.53911025 -0.4169024 -0.45325142 -409.15046 0 728900 -409.15046 -409.15046 0.59087749 0.39929777 0.73313831 0.64019639 -409.15046 0 728975 -409.15046 -409.15046 0.011168942 -0.00011671594 0.055461752 -0.021838209 -409.15046 0 Loop time of 19.851 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.142447935 -409.150458124 -409.150458124 Force two-norm initial, final = 1.60165 7.7518e-05 Force max component initial, final = 1.46694 4.71888e-05 Final line search alpha, max atom move = 1 4.71888e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 90.41 Neigh | 0.82092 | 0.82092 | 0.82092 | 0.0 | 4.14 Comm | 0.41919 | 0.41919 | 0.41919 | 0.0 | 2.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.19 Other | | 0.6255 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 728975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728975 -408.96779 -408.96779 347.86387 -521.25481 -176.98944 1741.8358 -408.96779 0 729000 -408.97501 -408.97501 -27.750028 68.45134 -63.245316 -88.456109 -408.97501 0 729100 -408.97572 -408.97572 1.0722253 3.7124292 0.86710292 -1.3628561 -408.97572 0 729200 -408.97572 -408.97572 2.5896544 0.07485936 2.5591899 5.1349139 -408.97572 0 729300 -408.97572 -408.97572 1.862496 3.3470898 1.3136552 0.92674301 -408.97572 0 729400 -408.97572 -408.97572 0.003248199 0.019053439 -0.049786745 0.040477903 -408.97572 0 729500 -408.97572 -408.97572 0.0001333165 -0.0014344062 0.010568502 -0.0087341458 -408.97572 0 729600 -408.97572 -408.97572 -0.011645385 -0.0089966845 -0.025112633 -0.00082683826 -408.97572 0 729700 -408.97572 -408.97572 -0.00062864746 -0.00059650498 -0.00064372219 -0.00064571522 -408.97572 0 729800 -408.97572 -408.97572 2.8848025e-07 2.0276212e-09 3.8269932e-07 4.8071381e-07 -408.97572 0 729900 -408.97572 -408.97572 6.6480048e-09 -6.653639e-10 1.0115782e-08 1.0493597e-08 -408.97572 0 730000 -408.97572 -408.97572 -2.1753555e-09 -6.7291258e-09 2.91926e-09 -2.7162008e-09 -408.97572 0 730046 -408.97572 -408.97572 -6.1190586e-10 -8.656877e-11 1.4967973e-09 -3.2459461e-09 -408.97572 0 Loop time of 49.3595 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.967792093 -408.975723694 -408.975723694 Force two-norm initial, final = 1.62588 3.46317e-12 Force max component initial, final = 1.48203 2.76122e-12 Final line search alpha, max atom move = 1 2.76122e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.014 | 46.014 | 46.014 | 0.0 | 93.22 Neigh | 0.97268 | 0.97268 | 0.97268 | 0.0 | 1.97 Comm | 0.65403 | 0.65403 | 0.65403 | 0.0 | 1.33 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.01 Other | | 1.715 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730046 -408.94704 -408.94704 55.369724 -3.627677 -109.05059 278.78744 -408.94704 0 730100 -408.94724 -408.94724 -1.7338946 -2.8791431 1.1952842 -3.5178249 -408.94724 0 730200 -408.94725 -408.94725 0.36147149 -0.35001543 0.48357521 0.95085468 -408.94725 0 730300 -408.94725 -408.94725 0.12501863 -0.12805671 0.18324163 0.31987097 -408.94725 0 730400 -408.94725 -408.94725 -0.0026899951 -0.011831284 0.003038022 0.00072327708 -408.94725 0 730500 -408.94725 -408.94725 -0.015093667 -0.0076899824 -0.034199935 -0.0033910831 -408.94725 0 730600 -408.94725 -408.94725 8.6507369e-06 0.00014370452 -0.0001486559 3.0903597e-05 -408.94725 0 730700 -408.94725 -408.94725 2.8533311e-05 6.7891202e-05 5.3833071e-05 -3.6124341e-05 -408.94725 0 730800 -408.94725 -408.94725 5.2832345e-07 5.9936925e-07 7.0399445e-07 2.8160666e-07 -408.94725 0 730872 -408.94725 -408.94725 1.6474633e-09 2.8646778e-10 -2.3219015e-10 4.8881123e-09 -408.94725 0 Loop time of 37.6858 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.947039312 -408.947245596 -408.947245596 Force two-norm initial, final = 0.265711 7.15527e-12 Force max component initial, final = 0.237277 4.16016e-12 Final line search alpha, max atom move = 1 4.16016e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.436 | 35.436 | 35.436 | 0.0 | 94.03 Neigh | 0.35705 | 0.35705 | 0.35705 | 0.0 | 0.95 Comm | 0.52899 | 0.52899 | 0.52899 | 0.0 | 1.40 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.05 Other | | 1.346 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730872 -408.77104 -408.77104 340.38245 -541.2091 -150.84371 1713.2002 -408.77104 0 730900 -408.7779 -408.7779 19.273829 28.333153 23.778792 5.70954 -408.7779 0 731000 -408.77846 -408.77846 -2.4344224 -9.7405481 5.0320257 -2.5947448 -408.77846 0 731100 -408.77846 -408.77846 -2.0810099 0.35327633 -1.6972228 -4.8990831 -408.77846 0 731200 -408.77846 -408.77846 -0.16833856 -0.20148415 -0.24218268 -0.061348843 -408.77846 0 731300 -408.77846 -408.77846 -0.00049299323 6.2269273e-05 -0.0015868356 4.5586615e-05 -408.77846 0 731324 -408.77846 -408.77846 0.00078680707 0.0010493948 0.0020247633 -0.00071373685 -408.77846 0 Loop time of 21.1137 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 = -408.771038479 -408.778459854 -408.778459854 Force two-norm initial, final = 1.60307 2.05004e-06 Force max component initial, final = 1.45819 1.7238e-06 Final line search alpha, max atom move = 1 1.7238e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.208 | 19.208 | 19.208 | 0.0 | 90.97 Neigh | 0.75666 | 0.75666 | 0.75666 | 0.0 | 3.58 Comm | 0.28717 | 0.28717 | 0.28717 | 0.0 | 1.36 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.00 Other | | 0.861 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 615.914 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 : 731324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731324 -408.61887 -408.61887 312.93689 -527.06938 -111.4169 1577.2969 -408.61887 0 731400 -408.62487 -408.62487 60.903059 88.708323 27.130352 66.870504 -408.62487 0 731500 -408.62502 -408.62502 3.1802894 1.9436228 3.3815803 4.2156652 -408.62502 0 731600 -408.62502 -408.62502 0.40642113 0.32357196 -0.28493426 1.1806257 -408.62502 0 731700 -408.62502 -408.62502 0.28228691 0.18910837 0.16373539 0.49401697 -408.62502 0 731716 -408.62502 -408.62502 -0.0003620383 0.107982 0.071369539 -0.18043765 -408.62502 0 Loop time of 18.467 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 = -408.618870897 -408.625019238 -408.625019238 Force two-norm initial, final = 1.48056 0.00019005 Force max component initial, final = 1.34293 0.000153604 Final line search alpha, max atom move = 1 0.000153604 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.7 | 16.7 | 16.7 | 0.0 | 90.43 Neigh | 0.73716 | 0.73716 | 0.73716 | 0.0 | 3.99 Comm | 0.32624 | 0.32624 | 0.32624 | 0.0 | 1.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.7022 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 731716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731716 -408.4865 -408.4865 275.92138 -481.97142 -77.918123 1387.6537 -408.4865 0 731800 -408.49109 -408.49109 24.762604 11.374898 35.74425 27.168666 -408.49109 0 731900 -408.49118 -408.49118 -13.523067 -19.345016 -16.859549 -4.3646364 -408.49118 0 732000 -408.49119 -408.49119 3.4661205 5.2774683 4.3381591 0.7827341 -408.49119 0 732100 -408.49119 -408.49119 -0.10365696 0.047569351 -0.94995413 0.59141389 -408.49119 0 732200 -408.49119 -408.49119 0.03627766 0.14258765 -0.3224869 0.28873223 -408.49119 0 732300 -408.49119 -408.49119 0.095926095 0.12503225 0.025473725 0.13727231 -408.49119 0 732400 -408.49119 -408.49119 0.016917864 -0.017680032 -0.010472274 0.078905898 -408.49119 0 732500 -408.49119 -408.49119 1.9225488e-05 5.8925881e-05 7.0112754e-05 -7.1362171e-05 -408.49119 0 732600 -408.49119 -408.49119 -2.0424706e-07 -2.8941573e-07 2.4586179e-08 -3.4791163e-07 -408.49119 0 732636 -408.49119 -408.49119 -8.6395265e-09 -1.1877979e-08 3.0717659e-09 -1.7112366e-08 -408.49119 0 Loop time of 42.8191 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 = -408.486497304 -408.491189728 -408.491189728 Force two-norm initial, final = 1.30584 2.99008e-11 Force max component initial, final = 1.18181 1.45722e-11 Final line search alpha, max atom move = 1 1.45722e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.234 | 39.234 | 39.234 | 0.0 | 91.63 Neigh | 1.2317 | 1.2317 | 1.2317 | 0.0 | 2.88 Comm | 0.72579 | 0.72579 | 0.72579 | 0.0 | 1.70 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.022523 | 0.022523 | 0.022523 | 0.0 | 0.05 Other | | 1.605 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71674 ave 71674 max 71674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71674 Ave neighs/atom = 617.879 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732636 -408.3768 -408.3768 224.02594 -420.28473 -60.225458 1152.588 -408.3768 0 732700 -408.37996 -408.37996 7.2190246 -7.2547465 15.803508 13.108312 -408.37996 0 732800 -408.38002 -408.38002 2.4994164 2.2673043 0.69916991 4.531775 -408.38002 0 732900 -408.38003 -408.38003 -2.4243257 -0.86656662 -5.3498802 -1.0565304 -408.38003 0 733000 -408.38003 -408.38003 -2.3561474 1.6523353 -3.5072111 -5.2135665 -408.38003 0 733100 -408.38003 -408.38003 -0.042755074 -0.12250045 0.10982651 -0.11559128 -408.38003 0 733131 -408.38003 -408.38003 -0.0044598634 -0.0025574536 -0.017566907 0.0067447705 -408.38003 0 Loop time of 23.2329 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 = -408.37680194 -408.380028381 -408.380028381 Force two-norm initial, final = 1.09004 3.23546e-05 Force max component initial, final = 0.981868 1.49673e-05 Final line search alpha, max atom move = 1 1.49673e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.222 | 21.222 | 21.222 | 0.0 | 91.34 Neigh | 0.80973 | 0.80973 | 0.80973 | 0.0 | 3.49 Comm | 0.48482 | 0.48482 | 0.48482 | 0.0 | 2.09 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.00 Other | | 0.7152 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 74 Dangerous builds = 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 : 733131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733131 -408.29167 -408.29167 176.31047 -332.63485 -42.071429 903.63767 -408.29167 0 733200 -408.2936 -408.2936 -4.7489461 10.302409 27.198637 -51.747884 -408.2936 0 733300 -408.29363 -408.29363 0.44311386 0.37828261 3.5489539 -2.5978949 -408.29363 0 733400 -408.29363 -408.29363 -0.072852628 -0.73589687 -1.5981038 2.1154428 -408.29363 0 733500 -408.29363 -408.29363 -0.0078190542 -0.040276437 -0.13754258 0.15436185 -408.29363 0 733600 -408.29363 -408.29363 -0.0020687459 0.00164311 -0.0028234285 -0.0050259192 -408.29363 0 733700 -408.29363 -408.29363 -1.9557322e-05 -3.8033012e-05 -2.7389403e-05 6.7504483e-06 -408.29363 0 733756 -408.29363 -408.29363 -2.3906868e-06 -2.2372553e-06 -1.5979896e-06 -3.3368154e-06 -408.29363 0 Loop time of 28.9661 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.291671589 -408.293633828 -408.293633828 Force two-norm initial, final = 0.854805 3.78024e-09 Force max component initial, final = 0.769961 2.843e-09 Final line search alpha, max atom move = 1 2.843e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.81 | 26.81 | 26.81 | 0.0 | 92.56 Neigh | 0.64941 | 0.64941 | 0.64941 | 0.0 | 2.24 Comm | 0.3404 | 0.3404 | 0.3404 | 0.0 | 1.18 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.00 Other | | 1.165 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733756 -408.23242 -408.23242 120.37189 -236.89721 -29.062207 627.07509 -408.23242 0 733800 -408.23333 -408.23333 -1.8274276 0.64763636 -2.3912807 -3.7386385 -408.23333 0 733900 -408.23338 -408.23338 3.7113941 7.6316495 5.7704782 -2.2679455 -408.23338 0 734000 -408.23338 -408.23338 0.056976136 0.14535331 0.033166302 -0.0075911989 -408.23338 0 734100 -408.23338 -408.23338 0.0095028488 -0.022244691 0.054683026 -0.0039297891 -408.23338 0 734200 -408.23338 -408.23338 0.00068987153 0.0011529056 0.0015838889 -0.00066717991 -408.23338 0 734300 -408.23338 -408.23338 8.2786426e-05 -6.2085403e-05 9.0159223e-05 0.00022028546 -408.23338 0 734318 -408.23338 -408.23338 0.00094404329 0.001126512 0.0016049485 0.00010066935 -408.23338 0 Loop time of 25.8604 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 = -408.232418961 -408.233376617 -408.233376617 Force two-norm initial, final = 0.595206 1.70096e-06 Force max component initial, final = 0.534405 1.36789e-06 Final line search alpha, max atom move = 1 1.36789e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.059 | 24.059 | 24.059 | 0.0 | 93.04 Neigh | 0.38632 | 0.38632 | 0.38632 | 0.0 | 1.49 Comm | 0.40914 | 0.40914 | 0.40914 | 0.0 | 1.58 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.01 Other | | 1.004 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 34 Dangerous builds = 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 : 734318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734318 -408.19981 -408.19981 64.174054 -131.9967 -18.592799 343.11166 -408.19981 0 734400 -408.20011 -408.20011 -0.46757779 1.6320224 -4.4980597 1.4633039 -408.20011 0 734500 -408.20011 -408.20011 -0.42730415 -0.053775793 1.8574102 -3.0855469 -408.20011 0 734600 -408.20011 -408.20011 0.05790685 -0.015759169 -0.061827059 0.25130678 -408.20011 0 734700 -408.20011 -408.20011 -0.035442443 -0.02809245 -0.038020761 -0.040214118 -408.20011 0 734800 -408.20011 -408.20011 -0.00014414964 0.0015292582 -0.003495995 0.0015342879 -408.20011 0 734900 -408.20011 -408.20011 -1.3420563e-05 -3.1671865e-05 4.9410485e-07 -9.083929e-06 -408.20011 0 735000 -408.20011 -408.20011 -6.316327e-07 8.2804526e-07 -2.2647073e-06 -4.5823607e-07 -408.20011 0 735100 -408.20011 -408.20011 -1.3379654e-08 1.6091787e-08 -9.0950788e-08 3.4720039e-08 -408.20011 0 735200 -408.20011 -408.20011 -2.2717718e-08 -3.7198871e-08 -1.1089772e-08 -1.986451e-08 -408.20011 0 735277 -408.20011 -408.20011 6.8056803e-09 6.0735107e-09 2.3371083e-09 1.2006422e-08 -408.20011 0 Loop time of 43.7545 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 = -408.199813571 -408.2001133 -408.2001133 Force two-norm initial, final = 0.327046 1.26055e-11 Force max component initial, final = 0.292442 1.02331e-11 Final line search alpha, max atom move = 1 1.02331e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.92 | 40.92 | 40.92 | 0.0 | 93.52 Neigh | 0.37375 | 0.37375 | 0.37375 | 0.0 | 0.85 Comm | 0.70557 | 0.70557 | 0.70557 | 0.0 | 1.61 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.05 Other | | 1.732 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 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 : 735277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735277 -408.19425 -408.19425 12.250926 -20.502274 -5.1069751 62.362028 -408.19425 0 735300 -408.19427 -408.19427 0.61046192 -0.70129258 7.2316178 -4.6989394 -408.19427 0 735400 -408.19427 -408.19427 -0.011422597 -0.3031172 0.10888443 0.15996499 -408.19427 0 735500 -408.19427 -408.19427 -0.080788329 -0.11810604 -0.028756187 -0.09550276 -408.19427 0 735600 -408.19427 -408.19427 0.0034328155 0.0042941782 -0.0017041728 0.0077084413 -408.19427 0 735700 -408.19427 -408.19427 0.00011427564 -4.3638458e-05 0.00014333047 0.00024313491 -408.19427 0 735800 -408.19427 -408.19427 -1.9884427e-08 5.8819805e-07 -9.5597849e-07 3.0812716e-07 -408.19427 0 735826 -408.19427 -408.19427 2.4685723e-06 3.4394681e-06 2.4377632e-06 1.5284854e-06 -408.19427 0 Loop time of 24.9204 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 = -408.194247898 -408.194272033 -408.194272033 Force two-norm initial, final = 0.0619114 3.83803e-09 Force max component initial, final = 0.0531562 2.93179e-09 Final line search alpha, max atom move = 1 2.93179e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.524 | 23.524 | 23.524 | 0.0 | 94.40 Neigh | 0.073044 | 0.073044 | 0.073044 | 0.0 | 0.29 Comm | 0.37868 | 0.37868 | 0.37868 | 0.0 | 1.52 Output | 0.057245 | 0.057245 | 0.057245 | 0.0 | 0.23 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.00 Other | | 0.8857 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71222 ave 71222 max 71222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71222 Ave neighs/atom = 613.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735826 -408.21578 -408.21578 -43.233928 85.668697 7.3149829 -222.68546 -408.21578 0 735900 -408.21591 -408.21591 -2.1826063 -0.4046072 -9.1649553 3.0217437 -408.21591 0 736000 -408.21591 -408.21591 0.28047163 -3.7933867 2.0769905 2.5578111 -408.21591 0 736100 -408.21591 -408.21591 -0.52242217 -0.72739064 -3.4400763 2.6002004 -408.21591 0 736200 -408.21591 -408.21591 -0.035788208 0.076043413 -0.33241014 0.1490021 -408.21591 0 736300 -408.21591 -408.21591 0.008350841 0.0021451144 0.01262926 0.010278149 -408.21591 0 736400 -408.21591 -408.21591 1.2127054e-05 4.4346459e-05 2.7441099e-05 -3.5406395e-05 -408.21591 0 736500 -408.21591 -408.21591 -8.0603707e-10 7.3205979e-09 2.5928288e-07 -2.6902159e-07 -408.21591 0 736600 -408.21591 -408.21591 5.2951881e-08 8.2063777e-08 1.8193072e-08 5.8598793e-08 -408.21591 0 736605 -408.21591 -408.21591 -3.8413846e-08 -2.1807677e-07 1.9088927e-08 8.3746306e-08 -408.21591 0 Loop time of 35.7067 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 = -408.215778545 -408.215913935 -408.215913935 Force two-norm initial, final = 0.212511 2.01164e-10 Force max component initial, final = 0.189815 1.85873e-10 Final line search alpha, max atom move = 1 1.85873e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.643 | 33.643 | 33.643 | 0.0 | 94.22 Neigh | 0.36947 | 0.36947 | 0.36947 | 0.0 | 1.03 Comm | 0.4675 | 0.4675 | 0.4675 | 0.0 | 1.31 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.01 Other | | 1.225 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 34 Dangerous builds = 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 : 736605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736605 -408.26416 -408.26416 -95.172125 191.41797 19.639657 -496.574 -408.26416 0 736700 -408.26478 -408.26478 1.6402407 2.1676081 -6.8769948 9.6301087 -408.26478 0 736800 -408.26478 -408.26478 -0.34046959 1.6689916 -2.2812074 -0.40919302 -408.26478 0 736900 -408.26478 -408.26478 0.0093965532 -0.62950655 0.41558149 0.24211471 -408.26478 0 737000 -408.26478 -408.26478 0.035379217 -0.1150384 0.26659693 -0.045420877 -408.26478 0 737100 -408.26478 -408.26478 0.0052174673 0.0079649796 0.0028140716 0.0048733506 -408.26478 0 737200 -408.26478 -408.26478 5.1786325e-06 4.8256336e-05 -4.5393981e-05 1.2673542e-05 -408.26478 0 737220 -408.26478 -408.26478 6.2591454e-06 6.2610324e-06 6.954985e-06 5.5614189e-06 -408.26478 0 Loop time of 28.4362 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 = -408.264157741 -408.264780197 -408.264780197 Force two-norm initial, final = 0.472407 9.62631e-09 Force max component initial, final = 0.423256 5.92769e-09 Final line search alpha, max atom move = 1 5.92769e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.51 | 26.51 | 26.51 | 0.0 | 93.23 Neigh | 0.51653 | 0.51653 | 0.51653 | 0.0 | 1.82 Comm | 0.28935 | 0.28935 | 0.28935 | 0.0 | 1.02 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.00 Other | | 1.118 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737220 -408.33875 -408.33875 -150.62277 281.57662 30.763064 -764.20799 -408.33875 0 737300 -408.34017 -408.34017 -54.949107 -75.397228 -53.331296 -36.118796 -408.34017 0 737400 -408.34021 -408.34021 -2.2908994 3.1871617 -6.9232993 -3.1365605 -408.34021 0 737500 -408.34021 -408.34021 2.3042107 2.5064134 3.6445603 0.76165835 -408.34021 0 737600 -408.34021 -408.34021 -0.0021331413 0.46844279 -0.61068587 0.13584366 -408.34021 0 737700 -408.34021 -408.34021 0.00025133328 -0.011703418 0.011948544 0.00050887386 -408.34021 0 737800 -408.34021 -408.34021 -0.00018700904 -0.00024022576 -0.00024934695 -7.1454405e-05 -408.34021 0 737900 -408.34021 -408.34021 -1.925946e-06 5.971666e-07 2.2293093e-06 -8.604314e-06 -408.34021 0 737937 -408.34021 -408.34021 -7.0142523e-08 -9.3545509e-08 8.085658e-08 -1.9773864e-07 -408.34021 0 Loop time of 33.1411 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 = -408.338749364 -408.340210066 -408.340210066 Force two-norm initial, final = 0.722589 3.22153e-09 Force max component initial, final = 0.65131 6.94813e-10 Final line search alpha, max atom move = 1 6.94813e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.829 | 30.829 | 30.829 | 0.0 | 93.02 Neigh | 0.73158 | 0.73158 | 0.73158 | 0.0 | 2.21 Comm | 0.48874 | 0.48874 | 0.48874 | 0.0 | 1.47 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.01 Other | | 1.09 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 62 Dangerous builds = 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 : 737937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737937 -408.43853 -408.43853 -194.71274 368.64179 48.404986 -1001.185 -408.43853 0 738000 -408.44099 -408.44099 -30.490954 -4.9515946 -57.588145 -28.933121 -408.44099 0 738100 -408.44109 -408.44109 -16.169446 -27.374791 -2.466723 -18.666825 -408.44109 0 738200 -408.4411 -408.4411 -1.9716573 -3.2800772 -3.5112253 0.87633067 -408.4411 0 738300 -408.4411 -408.4411 0.32354051 0.12847581 0.13397107 0.70817464 -408.4411 0 738400 -408.4411 -408.4411 -0.32531601 -0.44367564 -0.59570655 0.063434176 -408.4411 0 738500 -408.4411 -408.4411 0.14700157 0.11947261 0.35233478 -0.030802676 -408.4411 0 738600 -408.4411 -408.4411 0.045654875 -0.41594312 -0.014299236 0.56720698 -408.4411 0 738700 -408.4411 -408.4411 0.001696962 0.0028657944 0.0018901807 0.00033491101 -408.4411 0 738730 -408.4411 -408.4411 0.0048564049 0.0061116324 0.004854363 0.0036032194 -408.4411 0 Loop time of 36.7506 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.43852838 -408.441096733 -408.441096733 Force two-norm initial, final = 0.947363 7.86817e-06 Force max component initial, final = 0.853146 5.20618e-06 Final line search alpha, max atom move = 1 5.20618e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.937 | 33.937 | 33.937 | 0.0 | 92.34 Neigh | 0.9191 | 0.9191 | 0.9191 | 0.0 | 2.50 Comm | 0.56403 | 0.56403 | 0.56403 | 0.0 | 1.53 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0017948 | 0.0017948 | 0.0017948 | 0.0 | 0.00 Other | | 1.328 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738730 -408.5618 -408.5618 -242.66063 429.25225 67.286259 -1224.5204 -408.5618 0 738800 -408.56555 -408.56555 -15.474536 -46.862681 94.525856 -94.086783 -408.56555 0 738900 -408.56569 -408.56569 0.036537718 -2.2938031 1.2211617 1.1822545 -408.56569 0 739000 -408.56569 -408.56569 -0.074769698 -0.29762303 -0.10904226 0.18235619 -408.56569 0 739100 -408.56569 -408.56569 -0.13482537 -0.11818335 -0.12919706 -0.15709571 -408.56569 0 739200 -408.56569 -408.56569 -9.4601475e-06 -9.8692987e-06 -1.0975708e-05 -7.5354359e-06 -408.56569 0 Loop time of 22.1471 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 = -408.561796907 -408.565687523 -408.565687523 Force two-norm initial, final = 1.1528 4.31664e-08 Force max component initial, final = 1.04325 1.16304e-08 Final line search alpha, max atom move = 1 1.16304e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 91.80 Neigh | 0.9019 | 0.9019 | 0.9019 | 0.0 | 4.07 Comm | 0.29012 | 0.29012 | 0.29012 | 0.0 | 1.31 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.00 Other | | 0.6227 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 739200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739200 -408.70611 -408.70611 -280.81403 476.30726 91.893495 -1410.6429 -408.70611 0 739300 -408.71125 -408.71125 -19.056623 27.25526 -14.654882 -69.770247 -408.71125 0 739400 -408.71138 -408.71138 0.58268108 -0.2540585 4.0197894 -2.0176877 -408.71138 0 739500 -408.71138 -408.71138 1.225459 -0.85304385 3.964233 0.56518784 -408.71138 0 739600 -408.71138 -408.71138 -0.13473155 -0.30375429 -0.10008516 -0.00035521375 -408.71138 0 739700 -408.71138 -408.71138 -0.10004145 0.047276887 -0.13368402 -0.21371721 -408.71138 0 739800 -408.71138 -408.71138 -0.010579205 -0.01596447 -0.037830813 0.022057668 -408.71138 0 739900 -408.71138 -408.71138 -0.0019131938 -0.0050857054 0.00081348651 -0.0014673625 -408.71138 0 739937 -408.71138 -408.71138 -2.7748259e-05 0.0012608156 -0.0013172631 -2.6797259e-05 -408.71138 0 Loop time of 34.6295 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 = -408.706105468 -408.711378152 -408.711378152 Force two-norm initial, final = 1.3241 1.62157e-06 Force max component initial, final = 1.20152 1.12175e-06 Final line search alpha, max atom move = 1 1.12175e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.576 | 31.576 | 31.576 | 0.0 | 91.18 Neigh | 1.3123 | 1.3123 | 1.3123 | 0.0 | 3.79 Comm | 0.54214 | 0.54214 | 0.54214 | 0.0 | 1.57 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.11 Other | | 1.161 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 110 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739937 -408.86788 -408.86788 -308.61959 498.6683 123.96525 -1548.4923 -408.86788 0 740000 -408.87408 -408.87408 -17.859262 -51.022329 -41.329563 38.774105 -408.87408 0 740100 -408.87442 -408.87442 -13.820957 5.8929703 -2.0668197 -45.289021 -408.87442 0 740200 -408.87442 -408.87442 -0.39161795 -0.18434114 0.7845457 -1.7750584 -408.87442 0 740300 -408.87443 -408.87443 -0.024717735 0.078773806 -0.32597644 0.17304943 -408.87443 0 740400 -408.87443 -408.87443 0.077844656 0.0092219736 0.082673732 0.14163826 -408.87443 0 740417 -408.87443 -408.87443 0.0011812838 0.013220578 0.00088918636 -0.010565913 -408.87443 0 Loop time of 23.0601 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.867876173 -408.874425693 -408.874425693 Force two-norm initial, final = 1.44941 1.84238e-05 Force max component initial, final = 1.31857 1.12515e-05 Final line search alpha, max atom move = 1 1.12515e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 89.37 Neigh | 1.2437 | 1.2437 | 1.2437 | 0.0 | 5.39 Comm | 0.40101 | 0.40101 | 0.40101 | 0.0 | 1.74 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.00 Other | | 0.8059 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 740417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740417 -409.04222 -409.04222 -326.5889 492.3466 163.4211 -1635.5344 -409.04222 0 740500 -409.04956 -409.04956 0.20531933 3.2362766 5.8359517 -8.4562703 -409.04956 0 740600 -409.04973 -409.04973 -13.629608 8.2819506 -42.298953 -6.8718223 -409.04973 0 740700 -409.04973 -409.04973 -0.67812257 -1.5338702 0.7789879 -1.2794854 -409.04973 0 740800 -409.04974 -409.04974 0.059633961 0.26747777 0.5226932 -0.61126909 -409.04974 0 740900 -409.04974 -409.04974 -0.00062196097 0.0031010859 -0.0033806992 -0.0015862696 -409.04974 0 741000 -409.04974 -409.04974 1.202195e-06 6.6493477e-07 3.0348459e-06 -9.3195747e-08 -409.04974 0 741100 -409.04974 -409.04974 -2.179847e-07 -3.2254089e-07 -3.1470935e-07 -1.6703855e-08 -409.04974 0 741200 -409.04974 -409.04974 -7.9473363e-08 -9.9614732e-08 -5.8642518e-08 -8.0162838e-08 -409.04974 0 741300 -409.04974 -409.04974 -1.6618403e-08 -1.0833759e-08 -1.6372158e-08 -2.2649292e-08 -409.04974 0 741329 -409.04974 -409.04974 1.3210545e-08 -7.1424562e-09 1.9623492e-08 2.7150598e-08 -409.04974 0 Loop time of 42.3085 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 = -409.042215818 -409.049735433 -409.049735433 Force two-norm initial, final = 1.5256 3.20035e-11 Force max component initial, final = 1.39226 2.31167e-11 Final line search alpha, max atom move = 1 2.31167e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.957 | 38.957 | 38.957 | 0.0 | 92.08 Neigh | 1.0667 | 1.0667 | 1.0667 | 0.0 | 2.52 Comm | 0.58605 | 0.58605 | 0.58605 | 0.0 | 1.39 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.0021656 | 0.0021656 | 0.0021656 | 0.0 | 0.01 Other | | 1.696 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741329 -409.22269 -409.22269 -334.33867 446.72213 212.05335 -1661.7915 -409.22269 0 741400 -409.23047 -409.23047 -114.02244 15.895448 -220.74256 -137.22019 -409.23047 0 741500 -409.23065 -409.23065 -5.8353625 -7.7742139 -13.277849 3.545975 -409.23065 0 741600 -409.23066 -409.23066 -0.41136878 0.002070198 0.24365961 -1.4798362 -409.23066 0 741700 -409.23066 -409.23066 0.4199629 1.2589566 1.3988416 -1.3979095 -409.23066 0 741800 -409.23066 -409.23066 -0.14491318 -0.15191635 -0.10786837 -0.17495481 -409.23066 0 741865 -409.23066 -409.23066 0.0038949495 -0.001017125 0.0094705351 0.0032314382 -409.23066 0 Loop time of 25.1627 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 = -409.22268812 -409.230664831 -409.230664831 Force two-norm initial, final = 1.54296 8.8831e-06 Force max component initial, final = 1.41417 8.05701e-06 Final line search alpha, max atom move = 1 8.05701e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 91.30 Neigh | 0.98344 | 0.98344 | 0.98344 | 0.0 | 3.91 Comm | 0.22001 | 0.22001 | 0.22001 | 0.0 | 0.87 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.00 Other | | 0.9834 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 741865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741865 -409.40126 -409.40126 -327.74444 359.63252 268.57072 -1611.4366 -409.40126 0 741900 -409.40845 -409.40845 252.47593 184.31923 253.67453 319.43402 -409.40845 0 742000 -409.40898 -409.40898 3.8661099 19.366768 1.51741 -9.2858488 -409.40898 0 742100 -409.40899 -409.40899 -1.6723061 -2.433729 -1.2511933 -1.3319961 -409.40899 0 742200 -409.40899 -409.40899 -0.0021821474 0.10289682 0.019936115 -0.12937938 -409.40899 0 742261 -409.40899 -409.40899 0.026783127 -0.074649036 0.10511329 0.049885127 -409.40899 0 Loop time of 18.533 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.401256638 -409.4089883 -409.4089883 Force two-norm initial, final = 1.49031 0.000151888 Force max component initial, final = 1.37089 8.93948e-05 Final line search alpha, max atom move = 1 8.93948e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 91.16 Neigh | 0.78093 | 0.78093 | 0.78093 | 0.0 | 4.21 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.92 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.00 Other | | 0.6861 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 742261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742261 -409.56855 -409.56855 -305.25622 236.07018 333.12118 -1484.96 -409.56855 0 742300 -409.5748 -409.5748 15.598466 11.849357 -28.885093 63.831135 -409.5748 0 742400 -409.57524 -409.57524 -35.625612 -19.765128 -21.626028 -65.48568 -409.57524 0 742500 -409.57529 -409.57529 8.0065811 5.7490996 11.021409 7.2492345 -409.57529 0 742600 -409.57529 -409.57529 2.26618 -0.80508135 -3.7250055 11.328627 -409.57529 0 742700 -409.57529 -409.57529 0.19612723 0.30076863 -0.044682996 0.33229605 -409.57529 0 742800 -409.57529 -409.57529 0.31206105 0.69847754 0.10404167 0.13366394 -409.57529 0 742900 -409.57529 -409.57529 0.11965005 -0.024524379 0.3140917 0.069382826 -409.57529 0 743000 -409.57529 -409.57529 0.034661489 -0.21370631 0.29199802 0.02569276 -409.57529 0 743100 -409.57529 -409.57529 0.00028985938 0.00097614725 -0.00029912489 0.00019255577 -409.57529 0 743200 -409.57529 -409.57529 -0.00021309731 -0.00060327904 0.00082436502 -0.00086037789 -409.57529 0 743300 -409.57529 -409.57529 -3.067724e-07 -3.4260623e-06 -1.3500009e-05 1.6005754e-05 -409.57529 0 743400 -409.57529 -409.57529 1.4198525e-08 -1.9617567e-08 4.073241e-08 2.1480732e-08 -409.57529 0 743403 -409.57529 -409.57529 1.0967969e-08 5.3150256e-09 1.428974e-08 1.3299141e-08 -409.57529 0 Loop time of 54.3754 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568553924 -409.575291703 -409.575291703 Force two-norm initial, final = 1.3729 3.30131e-11 Force max component initial, final = 1.26292 1.2149e-11 Final line search alpha, max atom move = 1 1.2149e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.853 | 48.853 | 48.853 | 0.0 | 89.84 Neigh | 2.7843 | 2.7843 | 2.7843 | 0.0 | 5.12 Comm | 0.9378 | 0.9378 | 0.9378 | 0.0 | 1.72 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.0026226 | 0.0026226 | 0.0026226 | 0.0 | 0.00 Other | | 1.797 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 242 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743403 -409.71471 -409.71471 -261.88906 82.125707 404.35165 -1272.1445 -409.71471 0 743500 -409.71977 -409.71977 38.692426 15.576405 54.271477 46.229397 -409.71977 0 743600 -409.71981 -409.71981 -2.1123712 -3.9994892 -2.3117965 -0.025827894 -409.71981 0 743700 -409.71981 -409.71981 -1.9797929 -1.3579901 -0.52609032 -4.0552982 -409.71981 0 743800 -409.71981 -409.71981 -0.12780943 -0.17434873 -0.10948561 -0.09959396 -409.71981 0 743819 -409.71981 -409.71981 0.073625357 0.059039962 0.15736286 0.0044732474 -409.71981 0 Loop time of 19.8556 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 = -409.714705293 -409.719808651 -409.719808651 Force two-norm initial, final = 1.19193 0.000168959 Force max component initial, final = 1.08165 0.000133751 Final line search alpha, max atom move = 1 0.000133751 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 90.09 Neigh | 1.0532 | 1.0532 | 1.0532 | 0.0 | 5.30 Comm | 0.28187 | 0.28187 | 0.28187 | 0.0 | 1.42 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.00 Other | | 0.6305 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 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 : 743819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743819 -409.8306 -409.8306 -212.10906 -109.16502 474.75883 -1001.921 -409.8306 0 743900 -409.83371 -409.83371 -10.28864 26.096992 -56.995066 0.032156281 -409.83371 0 744000 -409.83383 -409.83383 4.0620768 1.3023591 9.7196097 1.1642616 -409.83383 0 744100 -409.83383 -409.83383 -0.40746317 -3.6677266 3.7607989 -1.3154619 -409.83383 0 744200 -409.83384 -409.83384 -0.5398557 -0.41543144 -0.64533268 -0.55880297 -409.83384 0 744300 -409.83384 -409.83384 0.10364717 0.16016279 0.02507851 0.12570021 -409.83384 0 744375 -409.83384 -409.83384 -0.020349393 -0.034427559 -0.0032820919 -0.02333853 -409.83384 0 Loop time of 26.2043 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 = -409.830603434 -409.833836297 -409.833836297 Force two-norm initial, final = 0.988357 3.68942e-05 Force max component initial, final = 0.851702 2.92614e-05 Final line search alpha, max atom move = 1 2.92614e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.966 | 23.966 | 23.966 | 0.0 | 91.46 Neigh | 1.0054 | 1.0054 | 1.0054 | 0.0 | 3.84 Comm | 0.26705 | 0.26705 | 0.26705 | 0.0 | 1.02 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.00 Other | | 0.9649 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 744375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744375 -409.90976 -409.90976 -143.23481 -296.47445 538.39315 -671.62313 -409.90976 0 744400 -409.91111 -409.91111 23.821618 28.158748 -13.254434 56.56054 -409.91111 0 744500 -409.91132 -409.91132 -0.91664836 -5.4630959 -1.0035145 3.7166653 -409.91132 0 744600 -409.91132 -409.91132 -1.0136385 0.32823591 -2.4173908 -0.95176056 -409.91132 0 744700 -409.91132 -409.91132 1.3672744 1.4858832 0.63371374 1.9822263 -409.91132 0 744800 -409.91132 -409.91132 0.035345426 0.012755309 -0.012847226 0.10612819 -409.91132 0 744900 -409.91132 -409.91132 0.075913408 -0.033742627 0.06729452 0.19418833 -409.91132 0 745000 -409.91132 -409.91132 0.0041117863 -0.028729818 0.010778459 0.030286718 -409.91132 0 745100 -409.91132 -409.91132 0.0056709773 0.0070216361 0.0052921876 0.0046991082 -409.91132 0 745200 -409.91132 -409.91132 -1.1104703e-07 -8.5658079e-06 2.9714361e-06 5.2612307e-06 -409.91132 0 745300 -409.91132 -409.91132 1.7355248e-07 -2.6096299e-06 1.3147881e-06 1.8154993e-06 -409.91132 0 745386 -409.91132 -409.91132 9.240146e-10 3.8460439e-09 7.3872975e-09 -8.4612976e-09 -409.91132 0 Loop time of 46.8874 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909759502 -409.911324887 -409.911324887 Force two-norm initial, final = 0.797647 1.14973e-11 Force max component initial, final = 0.570831 7.19245e-12 Final line search alpha, max atom move = 1 7.19245e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.559 | 43.559 | 43.559 | 0.0 | 92.90 Neigh | 1.1081 | 1.1081 | 1.1081 | 0.0 | 2.36 Comm | 0.57482 | 0.57482 | 0.57482 | 0.0 | 1.23 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.00 Other | | 1.643 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745386 -409.94981 -409.94981 -72.401537 -467.55366 587.55328 -337.20423 -409.94981 0 745400 -409.95026 -409.95026 16.207397 -11.484421 62.718782 -2.612171 -409.95026 0 745500 -409.95033 -409.95033 1.5386334 -5.157627 7.7970847 1.9764424 -409.95033 0 745600 -409.95033 -409.95033 0.2074364 0.89543434 1.5733997 -1.8465249 -409.95033 0 745700 -409.95034 -409.95034 0.2727075 0.69923844 -0.10299956 0.22188363 -409.95034 0 745800 -409.95034 -409.95034 -0.0096866198 -0.0096490603 -0.011318171 -0.0080926278 -409.95034 0 745892 -409.95034 -409.95034 -5.9474734e-06 5.9460141e-05 -7.9041081e-06 -6.9398453e-05 -409.95034 0 Loop time of 23.4917 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94981321 -409.950335278 -409.950335278 Force two-norm initial, final = 0.706645 8.21755e-08 Force max component initial, final = 0.499322 5.89811e-08 Final line search alpha, max atom move = 1 5.89811e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 91.83 Neigh | 0.54182 | 0.54182 | 0.54182 | 0.0 | 2.31 Comm | 0.48666 | 0.48666 | 0.48666 | 0.0 | 2.07 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.09 Other | | 0.8689 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71738 ave 71738 max 71738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71738 Ave neighs/atom = 618.431 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745892 -409.95322 -409.95322 -5.9027464 -606.87319 612.63772 -23.472774 -409.95322 0 745900 -409.95341 -409.95341 -39.99787 -62.222191 -54.326166 -3.4452512 -409.95341 0 746000 -409.95342 -409.95342 -0.81193637 0.14098543 -4.6892405 2.112446 -409.95342 0 746100 -409.95342 -409.95342 -0.011983713 0.041522078 -0.030494397 -0.046978819 -409.95342 0 746200 -409.95342 -409.95342 0.00082029385 0.0059963703 0.0038195608 -0.0073550495 -409.95342 0 746282 -409.95342 -409.95342 -9.8671136e-07 -1.3552252e-05 1.0344567e-05 2.4755167e-07 -409.95342 0 Loop time of 17.8346 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 = -409.953218984 -409.95341704 -409.95341704 Force two-norm initial, final = 0.73349 2.47581e-07 Force max component initial, final = 0.520612 6.82159e-08 Final line search alpha, max atom move = 1 6.82159e-08 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.872 | 16.872 | 16.872 | 0.0 | 94.60 Neigh | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.93 Comm | 0.217 | 0.217 | 0.217 | 0.0 | 1.22 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.01 Other | | 0.5783 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 746282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746282 -409.92661 -409.92661 51.089336 -698.69669 613.01305 238.95165 -409.92661 0 746300 -409.92698 -409.92698 7.8884716 7.5908952 15.721809 0.35271024 -409.92698 0 746400 -409.927 -409.927 -0.15472301 -0.61935259 0.19590879 -0.040725219 -409.927 0 746500 -409.927 -409.927 0.035577964 0.2588267 0.054272557 -0.20636536 -409.927 0 746526 -409.927 -409.927 0.088758632 0.069030379 0.13007967 0.067165843 -409.927 0 Loop time of 11.5039 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 = -409.926613578 -409.927004215 -409.927004215 Force two-norm initial, final = 0.818578 0.000169875 Force max component initial, final = 0.59374 0.000110507 Final line search alpha, max atom move = 1 0.000110507 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 91.23 Neigh | 0.38924 | 0.38924 | 0.38924 | 0.0 | 3.38 Comm | 0.16836 | 0.16836 | 0.16836 | 0.0 | 1.46 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.01 Other | | 0.451 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 746526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746526 -409.87903 -409.87903 89.750989 -737.32234 585.28533 421.28998 -409.87903 0 746600 -409.87979 -409.87979 -11.431376 -9.3331565 -19.919599 -5.0413725 -409.87979 0 746700 -409.87979 -409.87979 1.199419 0.82145941 0.556275 2.2205225 -409.87979 0 746800 -409.87979 -409.87979 0.024791194 0.029896556 0.043853893 0.00062313386 -409.87979 0 746900 -409.87979 -409.87979 0.0016907622 -0.030916054 -0.037937561 0.073925902 -409.87979 0 747000 -409.87979 -409.87979 1.1925056e-05 0.00012798086 7.4506311e-05 -0.000166712 -409.87979 0 747100 -409.87979 -409.87979 5.6932848e-08 1.6532877e-07 8.8346872e-08 -8.2877101e-08 -409.87979 0 747176 -409.87979 -409.87979 -3.2189922e-09 -1.266264e-09 -4.4776408e-09 -3.9130719e-09 -409.87979 0 Loop time of 29.8506 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.879033118 -409.879790644 -409.879790644 Force two-norm initial, final = 0.88481 6.39544e-12 Force max component initial, final = 0.626587 3.80423e-12 Final line search alpha, max atom move = 1 3.80423e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.941 | 27.941 | 27.941 | 0.0 | 93.60 Neigh | 0.43111 | 0.43111 | 0.43111 | 0.0 | 1.44 Comm | 0.46259 | 0.46259 | 0.46259 | 0.0 | 1.55 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.00 Other | | 1.014 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 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 : 747176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747176 -409.82019 -409.82019 115.09219 -717.18837 536.2407 526.22424 -409.82019 0 747200 -409.82113 -409.82113 -32.442694 -3.5239192 -63.097504 -30.706661 -409.82113 0 747300 -409.82121 -409.82121 0.024044423 -0.27939308 -0.35892797 0.71045432 -409.82121 0 747400 -409.82121 -409.82121 -0.88116448 -0.79465514 -0.69361398 -1.1552243 -409.82121 0 747500 -409.82121 -409.82121 -0.3898427 0.01997607 -0.42156538 -0.76793879 -409.82121 0 747600 -409.82121 -409.82121 -0.00097175465 -0.0040703172 0.011528831 -0.010373778 -409.82121 0 747700 -409.82121 -409.82121 -0.0020410437 -0.00096573399 -0.0034672333 -0.0016901637 -409.82121 0 747800 -409.82121 -409.82121 -2.380691e-07 -2.8034875e-07 1.04601e-06 -1.4798685e-06 -409.82121 0 747900 -409.82121 -409.82121 -1.3820386e-07 -2.6132873e-07 1.4498918e-06 -1.6031746e-06 -409.82121 0 748000 -409.82121 -409.82121 1.8585864e-08 1.0452575e-08 4.2124231e-08 3.1807848e-09 -409.82121 0 748024 -409.82121 -409.82121 5.3073243e-08 1.2723439e-07 4.0532742e-10 3.1580012e-08 -409.82121 0 Loop time of 38.8178 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820194522 -409.821214353 -409.821214353 Force two-norm initial, final = 0.895375 1.11796e-10 Force max component initial, final = 0.609517 1.08182e-10 Final line search alpha, max atom move = 1 1.08182e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.412 | 36.412 | 36.412 | 0.0 | 93.80 Neigh | 0.45529 | 0.45529 | 0.45529 | 0.0 | 1.17 Comm | 0.61298 | 0.61298 | 0.61298 | 0.0 | 1.58 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.05 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 1.314 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 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 : 748024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748024 -409.75905 -409.75905 119.95809 -656.24969 463.14391 552.98005 -409.75905 0 748100 -409.76009 -409.76009 7.2898507 -19.316013 14.756966 26.4286 -409.76009 0 748200 -409.7601 -409.7601 3.2198866 9.2390576 -0.59525832 1.0158605 -409.7601 0 748300 -409.7601 -409.7601 0.72745154 -0.2019148 -0.86167335 3.2459428 -409.7601 0 748400 -409.7601 -409.7601 0.21641954 0.35321491 -0.044137032 0.34018076 -409.7601 0 748500 -409.7601 -409.7601 0.0014997285 0.0011255336 0.0029197598 0.00045389203 -409.7601 0 748600 -409.7601 -409.7601 -4.8731427e-06 3.5515957e-06 -8.9629878e-06 -9.2080361e-06 -409.7601 0 748700 -409.7601 -409.7601 -2.8606932e-07 -4.8889888e-08 -4.6732729e-07 -3.4199078e-07 -409.7601 0 748753 -409.7601 -409.7601 -1.12225e-08 5.9818577e-08 4.386645e-08 -1.3735253e-07 -409.7601 0 Loop time of 33.4929 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 = -409.759050657 -409.760099758 -409.760099758 Force two-norm initial, final = 0.843431 1.36088e-10 Force max component initial, final = 0.557774 1.1673e-10 Final line search alpha, max atom move = 1 1.1673e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.244 | 31.244 | 31.244 | 0.0 | 93.29 Neigh | 0.49844 | 0.49844 | 0.49844 | 0.0 | 1.49 Comm | 0.51232 | 0.51232 | 0.51232 | 0.0 | 1.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.00 Other | | 1.236 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748753 -409.70309 -409.70309 109.36729 -552.99943 373.84974 507.25156 -409.70309 0 748800 -409.70391 -409.70391 -8.5653714 3.5144945 -17.948217 -11.262391 -409.70391 0 748900 -409.70395 -409.70395 1.671816 0.88164218 -1.7134695 5.8472753 -409.70395 0 749000 -409.70395 -409.70395 -0.44188382 -0.0090199128 -0.79202771 -0.52460382 -409.70395 0 749080 -409.70395 -409.70395 -0.028694557 -0.040607004 -0.028619454 -0.016857212 -409.70395 0 Loop time of 15.3317 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.703091387 -409.703946689 -409.703946689 Force two-norm initial, final = 0.726926 5.08644e-05 Force max component initial, final = 0.47006 3.45287e-05 Final line search alpha, max atom move = 1 3.45287e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.833 | 13.833 | 13.833 | 0.0 | 90.23 Neigh | 0.61172 | 0.61172 | 0.61172 | 0.0 | 3.99 Comm | 0.27233 | 0.27233 | 0.27233 | 0.0 | 1.78 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.14 Other | | 0.593 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749080 -409.65801 -409.65801 88.49157 -425.28704 278.08815 412.67359 -409.65801 0 749100 -409.65849 -409.65849 -16.16351 -83.735795 -8.5039118 43.749177 -409.65849 0 749200 -409.65856 -409.65856 -1.2092785 -0.75355077 -1.3279691 -1.5463155 -409.65856 0 749300 -409.65856 -409.65856 -0.35888265 -0.035841027 -0.33588443 -0.70492251 -409.65856 0 749400 -409.65856 -409.65856 -0.20523953 -0.090563164 -0.23510599 -0.29004945 -409.65856 0 749472 -409.65856 -409.65856 -0.024250875 0.01358933 0.10435392 -0.19069587 -409.65856 0 Loop time of 18.0485 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 = -409.658007171 -409.658558892 -409.658558892 Force two-norm initial, final = 0.568411 0.000190728 Force max component initial, final = 0.361532 0.000162097 Final line search alpha, max atom move = 1 0.000162097 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.762 | 16.762 | 16.762 | 0.0 | 92.87 Neigh | 0.37306 | 0.37306 | 0.37306 | 0.0 | 2.07 Comm | 0.17419 | 0.17419 | 0.17419 | 0.0 | 0.97 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.7381 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 749472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749472 -409.62783 -409.62783 62.780127 -272.88025 180.46655 280.75407 -409.62783 0 749500 -409.62806 -409.62806 -2.6779849 -59.191854 74.218555 -23.060655 -409.62806 0 749600 -409.62808 -409.62808 -0.1728027 -4.2235408 1.152829 2.5523037 -409.62808 0 749700 -409.62808 -409.62808 2.3770166 2.0570374 3.486472 1.5875403 -409.62808 0 749800 -409.62808 -409.62808 0.76535587 0.23770453 0.87003617 1.1883269 -409.62808 0 749900 -409.62808 -409.62808 -0.013462124 -0.11275792 -0.06646406 0.13883561 -409.62808 0 750000 -409.62808 -409.62808 -0.00067536331 -0.001625116 0.0024095557 -0.0028105296 -409.62808 0 750072 -409.62808 -409.62808 0.00099933323 -0.00038482704 -2.9544427e-05 0.0034123712 -409.62808 0 Loop time of 27.4368 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 = -409.62783005 -409.628081038 -409.628081038 Force two-norm initial, final = 0.374767 3.36682e-06 Force max component initial, final = 0.238683 2.90089e-06 Final line search alpha, max atom move = 1 2.90089e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.769 | 25.769 | 25.769 | 0.0 | 93.92 Neigh | 0.27621 | 0.27621 | 0.27621 | 0.0 | 1.01 Comm | 0.33358 | 0.33358 | 0.33358 | 0.0 | 1.22 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0013671 | 0.0013671 | 0.0013671 | 0.0 | 0.00 Other | | 1.056 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 750072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750072 -409.61498 -409.61498 23.339089 -115.16304 72.94232 112.23798 -409.61498 0 750100 -409.61503 -409.61503 -2.7692318 0.42356651 0.01236031 -8.7436223 -409.61503 0 750200 -409.61503 -409.61503 1.327713 0.46852295 0.59004843 2.9245676 -409.61503 0 750300 -409.61503 -409.61503 -0.053241658 -0.0084944878 0.13976124 -0.29099172 -409.61503 0 750400 -409.61503 -409.61503 -0.075119782 -0.17740083 -0.41434016 0.36638164 -409.61503 0 750500 -409.61503 -409.61503 0.023979343 -0.024591139 -0.0060041574 0.10253333 -409.61503 0 750600 -409.61503 -409.61503 0.00010943828 0.00043743467 0.00029907136 -0.0004081912 -409.61503 0 750629 -409.61503 -409.61503 -0.00043128465 -0.00081396994 -0.00071747617 0.00023759214 -409.61503 0 Loop time of 25.2723 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 = -409.61497881 -409.615028679 -409.615028679 Force two-norm initial, final = 0.154221 9.50329e-07 Force max component initial, final = 0.0979105 6.92078e-07 Final line search alpha, max atom move = 1 6.92078e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.792 | 23.792 | 23.792 | 0.0 | 94.14 Neigh | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.66 Comm | 0.37221 | 0.37221 | 0.37221 | 0.0 | 1.47 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.017634 | 0.017634 | 0.017634 | 0.0 | 0.07 Other | | 0.9235 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 750629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750629 -409.62039 -409.62039 -9.2939999 47.163321 -29.641275 -45.404046 -409.62039 0 750700 -409.62041 -409.62041 3.2121261 8.0850993 2.7710637 -1.2197848 -409.62041 0 750800 -409.62041 -409.62041 0.74497931 0.34749664 3.4159877 -1.5285464 -409.62041 0 750900 -409.62041 -409.62041 -0.96983593 -0.23303386 0.12790865 -2.8043826 -409.62041 0 751000 -409.62041 -409.62041 -0.022149826 -0.043378639 -0.052593752 0.029522914 -409.62041 0 751100 -409.62041 -409.62041 3.5028783e-05 5.0274852e-05 3.1928604e-05 2.2882893e-05 -409.62041 0 751200 -409.62041 -409.62041 9.6740516e-08 4.7434841e-07 -2.5378651e-07 6.9659657e-08 -409.62041 0 751300 -409.62041 -409.62041 2.7140299e-08 -3.2337493e-09 9.6907833e-08 -1.2253186e-08 -409.62041 0 751332 -409.62041 -409.62041 8.6813147e-09 6.6540151e-09 3.6003147e-09 1.5789614e-08 -409.62041 0 Loop time of 31.8601 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 = -409.620392564 -409.620406899 -409.620406899 Force two-norm initial, final = 0.0640022 1.7524e-11 Force max component initial, final = 0.0400985 1.34245e-11 Final line search alpha, max atom move = 1 1.34245e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.038 | 30.038 | 30.038 | 0.0 | 94.28 Neigh | 0.17066 | 0.17066 | 0.17066 | 0.0 | 0.54 Comm | 0.2818 | 0.2818 | 0.2818 | 0.0 | 0.88 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.07 Other | | 1.347 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 751332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751332 -409.64367 -409.64367 -45.408808 209.55382 -135.20474 -210.5755 -409.64367 0 751400 -409.64381 -409.64381 -2.624163 -2.0091528 -1.4785136 -4.3848226 -409.64381 0 751500 -409.64382 -409.64382 -0.067392546 0.12453179 0.37091165 -0.69762108 -409.64382 0 751600 -409.64382 -409.64382 0.0061356299 0.007093144 0.0070705944 0.0042431514 -409.64382 0 751700 -409.64382 -409.64382 -0.0017125083 -0.0044618391 0.00067244879 -0.0013481345 -409.64382 0 751800 -409.64382 -409.64382 7.8537333e-08 1.1359498e-07 5.2394446e-08 6.9622571e-08 -409.64382 0 751900 -409.64382 -409.64382 -1.4000737e-08 -3.094339e-08 -2.1422113e-08 1.0363292e-08 -409.64382 0 751926 -409.64382 -409.64382 2.5637345e-09 1.2590875e-08 -2.7542144e-10 -4.6242504e-09 -409.64382 0 Loop time of 27.301 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 = -409.64366813 -409.643816575 -409.643816575 Force two-norm initial, final = 0.283943 1.30713e-11 Force max component initial, final = 0.179031 1.07033e-11 Final line search alpha, max atom move = 1 1.07033e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.473 | 25.473 | 25.473 | 0.0 | 93.30 Neigh | 0.4214 | 0.4214 | 0.4214 | 0.0 | 1.54 Comm | 0.33037 | 0.33037 | 0.33037 | 0.0 | 1.21 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 1.075 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 751926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751926 -409.68292 -409.68292 -76.296612 358.81433 -234.12347 -353.58069 -409.68292 0 752000 -409.68333 -409.68333 11.732665 -4.2840154e-05 23.03137 12.166668 -409.68333 0 752100 -409.68333 -409.68333 -1.0073822 -0.063292955 -1.6016856 -1.357168 -409.68333 0 752200 -409.68333 -409.68333 -0.025159823 0.027994394 0.052832874 -0.15630674 -409.68333 0 752292 -409.68333 -409.68333 0.00071321491 0.00072069355 0.00071539247 0.00070355872 -409.68333 0 Loop time of 16.9649 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682917746 -409.683330923 -409.683330923 Force two-norm initial, final = 0.482615 1.20748e-06 Force max component initial, final = 0.305053 6.12571e-07 Final line search alpha, max atom move = 1 6.12571e-07 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.704 | 15.704 | 15.704 | 0.0 | 92.57 Neigh | 0.33684 | 0.33684 | 0.33684 | 0.0 | 1.99 Comm | 0.3925 | 0.3925 | 0.3925 | 0.0 | 2.31 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.021247 | 0.021247 | 0.021247 | 0.0 | 0.13 Other | | 0.5105 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752292 -409.73478 -409.73478 -97.756471 493.51402 -327.99535 -458.78808 -409.73478 0 752300 -409.73527 -409.73527 -19.972327 -53.395974 -40.827683 34.306676 -409.73527 0 752400 -409.73549 -409.73549 5.6294422 4.3262462 3.757431 8.8046496 -409.73549 0 752500 -409.7355 -409.7355 -0.2743927 -0.093240568 -0.28931153 -0.440626 -409.7355 0 752600 -409.7355 -409.7355 0.0707181 0.10125054 0.034933908 0.075969855 -409.7355 0 752700 -409.7355 -409.7355 -0.00019112818 -0.00018988648 -0.00018395936 -0.00019953869 -409.7355 0 752796 -409.7355 -409.7355 8.394329e-08 -1.2907908e-07 1.6112998e-08 3.6479595e-07 -409.7355 0 Loop time of 23.5359 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 = -409.734776429 -409.735495271 -409.735495271 Force two-norm initial, final = 0.650231 3.39339e-10 Force max component initial, final = 0.419545 3.10145e-10 Final line search alpha, max atom move = 1 3.10145e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.561 | 21.561 | 21.561 | 0.0 | 91.61 Neigh | 0.73597 | 0.73597 | 0.73597 | 0.0 | 3.13 Comm | 0.34037 | 0.34037 | 0.34037 | 0.0 | 1.45 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.041936 | 0.041936 | 0.041936 | 0.0 | 0.18 Other | | 0.8561 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 752796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752796 -409.7942 -409.7942 -112.23402 602.87836 -415.04366 -524.53677 -409.7942 0 752800 -409.7948 -409.7948 172.05774 112.27447 -37.143102 441.04186 -409.7948 0 752900 -409.79516 -409.79516 2.9000741 10.033122 -10.694929 9.3620301 -409.79516 0 753000 -409.79516 -409.79516 1.5012975 1.2744749 3.1811993 0.048218346 -409.79516 0 753100 -409.79516 -409.79516 0.16723786 0.84124177 0.24874736 -0.58827554 -409.79516 0 753200 -409.79516 -409.79516 -0.020387112 -0.026295641 -0.021724025 -0.013141671 -409.79516 0 753300 -409.79516 -409.79516 0.002834519 0.005489286 0.00033637216 0.0026778987 -409.79516 0 753366 -409.79516 -409.79516 3.6702765e-05 -0.0004425055 0.00027040238 0.00028221142 -409.79516 0 Loop time of 26.5197 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 = -409.794200594 -409.795163367 -409.795163367 Force two-norm initial, final = 0.77967 5.48947e-07 Force max component initial, final = 0.512478 3.76006e-07 Final line search alpha, max atom move = 1 3.76006e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.313 | 24.313 | 24.313 | 0.0 | 91.68 Neigh | 0.75015 | 0.75015 | 0.75015 | 0.0 | 2.83 Comm | 0.30641 | 0.30641 | 0.30641 | 0.0 | 1.16 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.07 Other | | 1.132 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 753366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753366 -409.85452 -409.85452 -112.66485 681.18849 -493.60856 -525.57449 -409.85452 0 753400 -409.85547 -409.85547 -9.5264306 -3.7143281 -25.19114 0.32617629 -409.85547 0 753500 -409.85554 -409.85554 4.6156328 5.11497 1.7789777 6.9529507 -409.85554 0 753600 -409.85554 -409.85554 1.7748566 2.2193733 3.3480644 -0.24286798 -409.85554 0 753700 -409.85554 -409.85554 0.63694389 1.5708669 0.42628318 -0.086318376 -409.85554 0 753800 -409.85555 -409.85555 -0.20007991 -0.062774551 -0.27324375 -0.26422144 -409.85555 0 753900 -409.85555 -409.85555 -0.1474479 -0.021279362 -0.15423644 -0.26682789 -409.85555 0 754000 -409.85555 -409.85555 -0.12272516 -0.21214837 -0.11335743 -0.042669689 -409.85555 0 754100 -409.85555 -409.85555 -0.0097640907 -0.01445521 -0.010174334 -0.0046627274 -409.85555 0 754200 -409.85555 -409.85555 -2.9684394e-05 -3.3296976e-05 -0.0004670954 0.00041133919 -409.85555 0 754300 -409.85555 -409.85555 -4.3818048e-06 -4.4541604e-06 -4.7758165e-06 -3.9154376e-06 -409.85555 0 754354 -409.85555 -409.85555 2.6444799e-09 -1.2536671e-07 -3.7248754e-08 1.7054891e-07 -409.85555 0 Loop time of 45.4528 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 = -409.854517697 -409.855545249 -409.855545249 Force two-norm initial, final = 0.856303 3.06484e-10 Force max component initial, final = 0.578995 1.44977e-10 Final line search alpha, max atom move = 1 1.44977e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.654 | 42.654 | 42.654 | 0.0 | 93.84 Neigh | 0.65349 | 0.65349 | 0.65349 | 0.0 | 1.44 Comm | 0.4589 | 0.4589 | 0.4589 | 0.0 | 1.01 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0022674 | 0.0022674 | 0.0022674 | 0.0 | 0.00 Other | | 1.684 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 754354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754354 -409.90744 -409.90744 -97.830471 716.87281 -552.17678 -458.18745 -409.90744 0 754400 -409.90827 -409.90827 -27.435907 -20.536845 -0.57802876 -61.192849 -409.90827 0 754500 -409.9083 -409.9083 3.7791727 4.0197449 -1.1724107 8.4901837 -409.9083 0 754600 -409.9083 -409.9083 0.87494239 0.37998757 2.5165823 -0.27174269 -409.9083 0 754700 -409.9083 -409.9083 0.01606542 0.009837568 0.012820283 0.025538408 -409.9083 0 754800 -409.9083 -409.9083 1.3250891e-06 -7.3324273e-05 -6.3348855e-05 0.0001406484 -409.9083 0 754900 -409.9083 -409.9083 1.0378577e-08 4.5740184e-08 -2.0070288e-08 5.4658352e-09 -409.9083 0 754901 -409.9083 -409.9083 -3.122931e-08 -7.4090809e-08 -2.2553177e-09 -1.7341803e-08 -409.9083 0 Loop time of 25.2137 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 = -409.907439422 -409.908300397 -409.908300397 Force two-norm initial, final = 0.871967 8.15549e-11 Force max component initial, final = 0.609274 6.29411e-11 Final line search alpha, max atom move = 1 6.29411e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.525 | 23.525 | 23.525 | 0.0 | 93.30 Neigh | 0.56994 | 0.56994 | 0.56994 | 0.0 | 2.26 Comm | 0.23735 | 0.23735 | 0.23735 | 0.0 | 0.94 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.09 Other | | 0.8597 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 754901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754901 -409.9436 -409.9436 -65.334368 708.02583 -592.75258 -311.27635 -409.9436 0 755000 -409.94412 -409.94412 -11.625711 -13.040781 -10.41124 -11.425111 -409.94412 0 755100 -409.94412 -409.94412 -0.59722055 -2.3322149 -2.6710564 3.2116096 -409.94412 0 755200 -409.94412 -409.94412 -0.29152144 -0.400351 -0.19766578 -0.27654754 -409.94412 0 755300 -409.94412 -409.94412 -0.0097838355 -0.024640427 -0.094152623 0.089441543 -409.94412 0 755400 -409.94412 -409.94412 -5.5082225e-05 0.00011761023 -9.6220566e-05 -0.00018663633 -409.94412 0 755500 -409.94412 -409.94412 -1.1478314e-06 2.8461744e-07 -1.1887809e-06 -2.5393306e-06 -409.94412 0 755522 -409.94412 -409.94412 -8.0171891e-06 -1.824385e-05 -4.7529589e-06 -1.0547587e-06 -409.94412 0 Loop time of 28.9405 on 1 procs for 621 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 = -409.943601266 -409.944123851 -409.944123851 Force two-norm initial, final = 0.833068 1.61348e-08 Force max component initial, final = 0.60171 1.54976e-08 Final line search alpha, max atom move = 1 1.54976e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.835 | 26.835 | 26.835 | 0.0 | 92.72 Neigh | 0.72835 | 0.72835 | 0.72835 | 0.0 | 2.52 Comm | 0.39714 | 0.39714 | 0.39714 | 0.0 | 1.37 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.001451 | 0.001451 | 0.001451 | 0.0 | 0.01 Other | | 0.9787 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755522 -409.95363 -409.95363 -18.73623 644.2861 -613.92656 -86.568229 -409.95363 0 755600 -409.95385 -409.95385 -2.151909 1.7467428 -4.4215932 -3.7808765 -409.95385 0 755700 -409.95386 -409.95386 0.94709083 0.13395695 2.1343613 0.57295427 -409.95386 0 755800 -409.95386 -409.95386 -0.054743526 0.0032313454 -0.2360652 0.068603273 -409.95386 0 755900 -409.95386 -409.95386 0.0051048325 0.054228618 -0.046449698 0.0075355774 -409.95386 0 756000 -409.95386 -409.95386 5.2488584e-05 0.0029465503 0.00086072863 -0.0036498132 -409.95386 0 756100 -409.95386 -409.95386 0.00035124067 0.00024319762 0.00093436088 -0.00012383649 -409.95386 0 756200 -409.95386 -409.95386 0.00021214793 0.00029981592 0.00014389376 0.0001927341 -409.95386 0 756246 -409.95386 -409.95386 -2.6169698e-08 4.9785979e-07 -3.790854e-07 -1.9728349e-07 -409.95386 0 Loop time of 32.84 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 = -409.953627246 -409.953856591 -409.953856591 Force two-norm initial, final = 0.760551 2.42047e-08 Force max component initial, final = 0.547515 5.57981e-09 Final line search alpha, max atom move = 1 5.57981e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.187 | 31.187 | 31.187 | 0.0 | 94.97 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.32 Comm | 0.4052 | 0.4052 | 0.4052 | 0.0 | 1.23 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.01 Other | | 1.141 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756246 -409.92964 -409.92964 45.506905 531.32152 -605.62306 210.82225 -409.92964 0 756300 -409.92995 -409.92995 -0.50900054 6.5061693 0.87763431 -8.9108052 -409.92995 0 756400 -409.92996 -409.92996 1.7092582 -0.72052289 1.4673536 4.3809437 -409.92996 0 756500 -409.92996 -409.92996 0.019985187 -1.0321294 3.389319 -2.2972341 -409.92996 0 756600 -409.92996 -409.92996 -2.0706174 -2.6064372 -1.8861068 -1.7193082 -409.92996 0 756700 -409.92996 -409.92996 -0.42782746 -0.61278287 -0.59397293 -0.076726569 -409.92996 0 756800 -409.92996 -409.92996 0.0022858007 0.057235226 -0.038253952 -0.012123871 -409.92996 0 756900 -409.92996 -409.92996 0.0022789085 0.018447308 -0.0082865013 -0.003324081 -409.92996 0 757000 -409.92996 -409.92996 -2.9604785e-05 0.00012735546 0.00012958802 -0.00034575784 -409.92996 0 757095 -409.92996 -409.92996 5.433422e-07 4.4740675e-07 3.960991e-07 7.8652074e-07 -409.92996 0 Loop time of 38.7074 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 = -409.929644613 -409.929959605 -409.929959605 Force two-norm initial, final = 0.710767 8.50344e-10 Force max component initial, final = 0.514652 6.68349e-10 Final line search alpha, max atom move = 1 6.68349e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.383 | 36.383 | 36.383 | 0.0 | 94.00 Neigh | 0.33289 | 0.33289 | 0.33289 | 0.0 | 0.86 Comm | 0.56661 | 0.56661 | 0.56661 | 0.0 | 1.46 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.01 Other | | 1.422 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 757095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757095 -409.86705 -409.86705 118.51479 377.4823 -574.25579 552.31785 -409.86705 0 757100 -409.86778 -409.86778 -95.177351 -171.59839 -14.727131 -99.206526 -409.86778 0 757200 -409.86813 -409.86813 6.4226365 3.0498433 2.1007334 14.117333 -409.86813 0 757300 -409.86814 -409.86814 0.50468246 0.86380657 0.12606211 0.5241787 -409.86814 0 757400 -409.86814 -409.86814 -0.15803887 -0.50944421 -0.057922322 0.093249935 -409.86814 0 757500 -409.86814 -409.86814 0.0041285839 -0.0067493623 0.0074517472 0.011683367 -409.86814 0 757546 -409.86814 -409.86814 -0.057400959 -0.056582518 -0.0059331451 -0.10968721 -409.86814 0 Loop time of 20.8073 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 = -409.867054841 -409.868136526 -409.868136526 Force two-norm initial, final = 0.766379 0.000106225 Force max component initial, final = 0.488012 9.3204e-05 Final line search alpha, max atom move = 1 9.3204e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.265 | 19.265 | 19.265 | 0.0 | 92.59 Neigh | 0.39769 | 0.39769 | 0.39769 | 0.0 | 1.91 Comm | 0.4013 | 0.4013 | 0.4013 | 0.0 | 1.93 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.00 Other | | 0.7422 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 757546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757546 -409.76589 -409.76589 193.69315 194.39719 -523.33989 910.02215 -409.76589 0 757600 -409.76835 -409.76835 7.2318367 18.388066 -40.884405 44.191849 -409.76835 0 757700 -409.76848 -409.76848 -2.4623512 -7.1090481 -2.3717513 2.0937458 -409.76848 0 757800 -409.76848 -409.76848 0.17600225 0.081508454 0.22938153 0.21711677 -409.76848 0 757900 -409.76848 -409.76848 -0.00086396768 -0.00038468338 -0.00032178854 -0.0018854311 -409.76848 0 758000 -409.76848 -409.76848 0.000410041 0.00013980667 0.00038794489 0.00070237143 -409.76848 0 758022 -409.76848 -409.76848 -3.5474796e-08 1.3599732e-06 -1.096609e-05 9.4996919e-06 -409.76848 0 Loop time of 22.058 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765889955 -409.768484469 -409.768484469 Force two-norm initial, final = 0.944069 8.68874e-08 Force max component initial, final = 0.773419 1.86213e-08 Final line search alpha, max atom move = 1 1.86213e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.269 | 20.269 | 20.269 | 0.0 | 91.89 Neigh | 0.61177 | 0.61177 | 0.61177 | 0.0 | 2.77 Comm | 0.32857 | 0.32857 | 0.32857 | 0.0 | 1.49 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.10 Other | | 0.8273 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 758022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758022 -409.63094 -409.63094 257.04355 -5.8485808 -459.47613 1236.4554 -409.63094 0 758100 -409.63544 -409.63544 8.5599063 0.35721191 7.344477 17.97803 -409.63544 0 758200 -409.6355 -409.6355 -0.58668683 -0.72869085 -1.6838997 0.65253006 -409.6355 0 758300 -409.6355 -409.6355 -1.4721953 -0.67821669 -2.311283 -1.4270862 -409.6355 0 758400 -409.6355 -409.6355 0.017032839 0.025808253 0.015593636 0.0096966282 -409.6355 0 758406 -409.6355 -409.6355 0.0044217139 0.0046511672 0.0056444491 0.0029695254 -409.6355 0 Loop time of 18.155 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630944386 -409.635499218 -409.635499218 Force two-norm initial, final = 1.17501 9.5181e-06 Force max component initial, final = 1.051 4.7996e-06 Final line search alpha, max atom move = 1 4.7996e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.572 | 16.572 | 16.572 | 0.0 | 91.28 Neigh | 0.71983 | 0.71983 | 0.71983 | 0.0 | 3.96 Comm | 0.20651 | 0.20651 | 0.20651 | 0.0 | 1.14 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.11 Modify | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.12 Other | | 0.6144 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758406 -409.47051 -409.47051 312.87997 -182.66182 -385.19946 1506.5012 -409.47051 0 758500 -409.47696 -409.47696 -25.054896 -43.030932 -3.0866897 -29.047066 -409.47696 0 758600 -409.477 -409.477 -5.9242982 -3.2248696 -6.9509573 -7.5970676 -409.477 0 758700 -409.477 -409.477 -1.8153481 1.284494 -2.0351023 -4.695436 -409.477 0 758800 -409.477 -409.477 -0.3482248 -0.046887966 -0.27868275 -0.71910369 -409.477 0 758900 -409.477 -409.477 -0.065029238 -0.20447607 -0.13116756 0.14055591 -409.477 0 759000 -409.477 -409.477 -0.023643836 -0.038748039 -0.063044432 0.030860963 -409.477 0 759100 -409.477 -409.477 -0.024231888 -0.052316421 0.032480586 -0.052859828 -409.477 0 759200 -409.477 -409.477 -0.0036063895 -0.00029223532 -0.0017895306 -0.0087374026 -409.477 0 759300 -409.477 -409.477 4.179051e-07 5.4458444e-05 -5.3886132e-05 6.81403e-07 -409.477 0 759400 -409.477 -409.477 1.8331193e-07 -3.1315285e-07 -6.3765276e-07 1.5007414e-06 -409.477 0 759439 -409.477 -409.477 -3.0491077e-08 -3.3717255e-08 -3.6204727e-09 -5.4135504e-08 -409.477 0 Loop time of 47.5085 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.47051479 -409.476997219 -409.476997219 Force two-norm initial, final = 1.39688 5.57014e-11 Force max component initial, final = 1.2808 4.60137e-11 Final line search alpha, max atom move = 1 4.60137e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.321 | 44.321 | 44.321 | 0.0 | 93.29 Neigh | 0.76698 | 0.76698 | 0.76698 | 0.0 | 1.61 Comm | 0.68458 | 0.68458 | 0.68458 | 0.0 | 1.44 Output | 0.016858 | 0.016858 | 0.016858 | 0.0 | 0.04 Modify | 0.0023844 | 0.0023844 | 0.0023844 | 0.0 | 0.01 Other | | 1.716 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 759439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759439 -409.29464 -409.29464 346.19904 -336.66495 -315.21257 1690.4746 -409.29464 0 759500 -409.30235 -409.30235 -45.748465 -68.264195 -18.197958 -50.783243 -409.30235 0 759600 -409.30251 -409.30251 5.678718 9.2479996 6.4700671 1.3180874 -409.30251 0 759700 -409.30251 -409.30251 6.1940265 6.5672157 7.9746402 4.0402236 -409.30251 0 759800 -409.30252 -409.30252 -0.18509807 -0.070470976 -0.0052482424 -0.479575 -409.30252 0 759900 -409.30252 -409.30252 -0.039996479 -0.0047083606 -0.1745993 0.059318226 -409.30252 0 760000 -409.30252 -409.30252 -0.023349883 -0.043303316 -0.015602092 -0.01114424 -409.30252 0 760100 -409.30252 -409.30252 -0.0019045375 -0.00050240766 -0.0024562743 -0.0027549306 -409.30252 0 760200 -409.30252 -409.30252 -3.663454e-08 -1.4911185e-06 1.4100144e-06 -2.8799539e-08 -409.30252 0 760300 -409.30252 -409.30252 -1.3415384e-09 2.8305987e-08 -2.6853159e-08 -5.4774431e-09 -409.30252 0 760330 -409.30252 -409.30252 7.6852262e-09 -2.4669452e-09 1.9131322e-08 6.3913018e-09 -409.30252 0 Loop time of 41.2811 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 = -409.294642754 -409.302517192 -409.302517192 Force two-norm initial, final = 1.56275 1.80016e-11 Force max component initial, final = 1.43756 1.62743e-11 Final line search alpha, max atom move = 1 1.62743e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.019 | 38.019 | 38.019 | 0.0 | 92.10 Neigh | 0.97227 | 0.97227 | 0.97227 | 0.0 | 2.36 Comm | 0.6328 | 0.6328 | 0.6328 | 0.0 | 1.53 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.04 Other | | 1.638 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 760330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760330 -409.11327 -409.11327 359.14605 -451.41967 -251.25839 1780.1162 -409.11327 0 760400 -409.12154 -409.12154 -1.9925405 8.2477585 -37.989684 23.764304 -409.12154 0 760500 -409.12174 -409.12174 -0.65784127 -1.1573522 1.1964454 -2.012617 -409.12174 0 760600 -409.12174 -409.12174 -5.032049 -8.5584486 -3.0308545 -3.5068439 -409.12174 0 760700 -409.12174 -409.12174 1.0214834 1.555752 0.74240095 0.7662973 -409.12174 0 760800 -409.12174 -409.12174 -0.012889333 0.073685701 -0.1522886 0.039934897 -409.12174 0 760890 -409.12174 -409.12174 -0.0012450491 0.0028348612 -0.0014812119 -0.0050887967 -409.12174 0 Loop time of 26.5262 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 = -409.113270159 -409.121740457 -409.121740457 Force two-norm initial, final = 1.65158 1.28654e-05 Force max component initial, final = 1.51422 4.32766e-06 Final line search alpha, max atom move = 1 4.32766e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.019 | 24.019 | 24.019 | 0.0 | 90.55 Neigh | 1.1738 | 1.1738 | 1.1738 | 0.0 | 4.43 Comm | 0.47427 | 0.47427 | 0.47427 | 0.0 | 1.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.00 Other | | 0.8574 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 760890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760890 -408.9352 -408.9352 356.64133 -518.43409 -195.04151 1783.3996 -408.9352 0 760900 -408.9417 -408.9417 68.996721 79.176032 25.644533 102.1696 -408.9417 0 761000 -408.94344 -408.94344 15.219531 7.440473 23.7342 14.48392 -408.94344 0 761100 -408.94346 -408.94346 -1.6425448 -3.99886 1.6738173 -2.6025917 -408.94346 0 761200 -408.94346 -408.94346 1.5382161 -0.37042476 3.454121 1.5309522 -408.94346 0 761300 -408.94346 -408.94346 -0.0080079574 -0.026332974 0.055283146 -0.052974044 -408.94346 0 761400 -408.94346 -408.94346 0.0038097014 0.0023378168 0.0096770625 -0.00058577512 -408.94346 0 761500 -408.94346 -408.94346 1.8245829e-05 -3.1775753e-05 -1.6155395e-06 8.812878e-05 -408.94346 0 761600 -408.94346 -408.94346 6.4624352e-07 6.0795217e-07 6.3273077e-07 6.9804761e-07 -408.94346 0 761675 -408.94346 -408.94346 3.8331209e-07 6.4097014e-07 9.2374584e-08 4.1659155e-07 -408.94346 0 Loop time of 36.3703 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.935202585 -408.943458582 -408.943458582 Force two-norm initial, final = 1.66215 6.66445e-10 Force max component initial, final = 1.51747 5.45701e-10 Final line search alpha, max atom move = 1 5.45701e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.621 | 33.621 | 33.621 | 0.0 | 92.44 Neigh | 0.84381 | 0.84381 | 0.84381 | 0.0 | 2.32 Comm | 0.526 | 0.526 | 0.526 | 0.0 | 1.45 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.00 Other | | 1.377 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761675 -408.92178 -408.92178 39.951789 -3.0742499 -87.575317 210.50493 -408.92178 0 761700 -408.92189 -408.92189 10.487992 13.994392 8.045556 9.4240272 -408.92189 0 761800 -408.9219 -408.9219 -2.3523719 -1.0012288 -1.337426 -4.7184609 -408.9219 0 761900 -408.9219 -408.9219 0.30662507 0.31241702 -0.79869166 1.4061498 -408.9219 0 762000 -408.9219 -408.9219 -0.25317258 -0.64565066 -0.029115207 -0.084751878 -408.9219 0 762100 -408.9219 -408.9219 -0.050514487 -0.10969821 -0.075888599 0.034043345 -408.9219 0 762200 -408.9219 -408.9219 -0.001874406 -0.0034661601 -0.013772924 0.011615866 -408.9219 0 762300 -408.9219 -408.9219 -0.00023874375 -0.00081395427 -0.00015956103 0.00025728406 -408.9219 0 762400 -408.9219 -408.9219 -3.2028208e-07 -3.5669578e-08 1.1309085e-07 -1.0382675e-06 -408.9219 0 762465 -408.9219 -408.9219 -1.5665315e-08 -2.8735283e-09 1.7467937e-08 -6.1590355e-08 -408.9219 0 Loop time of 35.8007 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 = -408.921784271 -408.92190198 -408.92190198 Force two-norm initial, final = 0.202266 7.09697e-11 Force max component initial, final = 0.179172 5.24215e-11 Final line search alpha, max atom move = 1 5.24215e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.862 | 33.862 | 33.862 | 0.0 | 94.58 Neigh | 0.21442 | 0.21442 | 0.21442 | 0.0 | 0.60 Comm | 0.39239 | 0.39239 | 0.39239 | 0.0 | 1.10 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 1.33 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762465 -408.74384 -408.74384 346.31481 -537.5307 -159.72625 1736.2014 -408.74384 0 762500 -408.75099 -408.75099 5.7042743 4.5121875 21.615174 -9.0145385 -408.75099 0 762600 -408.75141 -408.75141 -0.10648728 3.5200227 2.0359102 -5.8753947 -408.75141 0 762700 -408.75142 -408.75142 -1.0023389 -2.0848498 -1.0862474 0.16408057 -408.75142 0 762800 -408.75142 -408.75142 0.1473258 1.0542237 0.21331887 -0.82556522 -408.75142 0 762900 -408.75142 -408.75142 -0.21753011 -0.50361626 0.19493424 -0.34390831 -408.75142 0 763000 -408.75142 -408.75142 -0.0157194 -0.047717917 -0.048523441 0.049083158 -408.75142 0 763100 -408.75142 -408.75142 -0.0068920272 -0.0058191157 -0.0044800983 -0.010376868 -408.75142 0 763153 -408.75142 -408.75142 -0.0071710205 -0.011728626 -0.020932162 0.011147727 -408.75142 0 Loop time of 31.9405 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.743842245 -408.751419383 -408.751419383 Force two-norm initial, final = 1.62222 2.42023e-05 Force max component initial, final = 1.47783 1.78217e-05 Final line search alpha, max atom move = 1 1.78217e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.253 | 29.253 | 29.253 | 0.0 | 91.58 Neigh | 0.92527 | 0.92527 | 0.92527 | 0.0 | 2.90 Comm | 0.56583 | 0.56583 | 0.56583 | 0.0 | 1.77 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Other | | 1.195 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 763153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763153 -408.59074 -408.59074 316.62943 -522.63921 -120.71303 1593.2405 -408.59074 0 763200 -408.59669 -408.59669 14.275372 12.237842 120.45009 -89.861815 -408.59669 0 763300 -408.59697 -408.59697 0.58591331 4.1831225 0.63719641 -3.062579 -408.59697 0 763400 -408.59697 -408.59697 2.0829798 3.2541669 2.6727106 0.32206179 -408.59697 0 763500 -408.59697 -408.59697 -1.967053 -2.3709747 -1.7012369 -1.8289476 -408.59697 0 763600 -408.59697 -408.59697 0.01657041 -0.12956493 0.18854013 -0.009263962 -408.59697 0 763700 -408.59697 -408.59697 0.0030211316 -0.0038605638 -0.0018814883 0.014805447 -408.59697 0 763800 -408.59697 -408.59697 1.4275791e-05 0.00010048123 -8.8207926e-08 -5.7565653e-05 -408.59697 0 763900 -408.59697 -408.59697 -3.359202e-07 6.2810095e-05 -4.8003161e-05 -1.5814695e-05 -408.59697 0 764000 -408.59697 -408.59697 1.9493422e-09 -2.7904955e-09 1.1103632e-08 -2.4651103e-09 -408.59697 0 764100 -408.59697 -408.59697 1.2059848e-09 5.0808332e-09 -2.0950265e-09 6.3214768e-10 -408.59697 0 764107 -408.59697 -408.59697 -2.2988011e-09 -4.2310164e-09 -2.5955094e-09 -6.9877598e-11 -408.59697 0 Loop time of 43.93 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 = -408.590735894 -408.596974202 -408.596974202 Force two-norm initial, final = 1.49329 4.60164e-12 Force max component initial, final = 1.35657 3.60434e-12 Final line search alpha, max atom move = 1 3.60434e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.8 | 40.8 | 40.8 | 0.0 | 92.88 Neigh | 0.92731 | 0.92731 | 0.92731 | 0.0 | 2.11 Comm | 0.59698 | 0.59698 | 0.59698 | 0.0 | 1.36 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0022323 | 0.0022323 | 0.0022323 | 0.0 | 0.01 Other | | 1.603 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 83 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 : 764107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764107 -408.45792 -408.45792 274.78626 -479.39972 -90.537884 1394.2964 -408.45792 0 764200 -408.46262 -408.46262 -24.037268 -49.466202 -18.863469 -3.7821318 -408.46262 0 764300 -408.46264 -408.46264 3.5355632 8.4969367 1.6350231 0.47472981 -408.46264 0 764400 -408.46264 -408.46264 -0.16998032 0.25389698 0.37057228 -1.1344102 -408.46264 0 764500 -408.46264 -408.46264 0.99038895 1.0443475 0.59762338 1.329196 -408.46264 0 764600 -408.46264 -408.46264 0.08820597 0.15010445 0.054784712 0.05972875 -408.46264 0 764700 -408.46264 -408.46264 0.085018984 -0.038738344 0.23839031 0.055404985 -408.46264 0 764800 -408.46264 -408.46264 0.056623788 0.035771389 -0.022053204 0.15615318 -408.46264 0 764900 -408.46264 -408.46264 -0.00040549505 -0.00016781987 -0.00031621343 -0.00073245186 -408.46264 0 765000 -408.46264 -408.46264 0.00074449494 0.00072907716 0.00083583193 0.00066857572 -408.46264 0 765100 -408.46264 -408.46264 -3.1495484e-07 -9.4120913e-07 -7.9243451e-07 7.8877913e-07 -408.46264 0 765200 -408.46264 -408.46264 -4.5122605e-08 -1.1724071e-07 -3.9467378e-08 2.1340276e-08 -408.46264 0 765203 -408.46264 -408.46264 -2.214048e-08 -7.5981686e-09 -1.1545055e-08 -4.7278217e-08 -408.46264 0 Loop time of 50.3164 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.457918217 -408.462641392 -408.462641392 Force two-norm initial, final = 1.31142 1.0286e-10 Force max component initial, final = 1.18753 4.02623e-11 Final line search alpha, max atom move = 1 4.02623e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.947 | 46.947 | 46.947 | 0.0 | 93.30 Neigh | 0.75843 | 0.75843 | 0.75843 | 0.0 | 1.51 Comm | 0.8188 | 0.8188 | 0.8188 | 0.0 | 1.63 Output | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.00 Modify | 0.018978 | 0.018978 | 0.018978 | 0.0 | 0.04 Other | | 1.772 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 64 Dangerous builds = 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 : 765203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765203 -408.3481 -408.3481 226.92516 -413.72142 -65.488234 1159.9851 -408.3481 0 765300 -408.35129 -408.35129 2.5970988 39.950007 -32.016468 -0.14224213 -408.35129 0 765400 -408.35134 -408.35134 0.1594001 4.7210663 0.14860879 -4.3914748 -408.35134 0 765500 -408.35134 -408.35134 -1.4766629 -2.2442562 0.018933602 -2.2046661 -408.35134 0 765600 -408.35134 -408.35134 0.10291509 0.24358096 0.58120837 -0.51604406 -408.35134 0 765700 -408.35134 -408.35134 0.1467901 0.15096245 -0.027996945 0.31740479 -408.35134 0 765800 -408.35134 -408.35134 0.003440258 0.0070138218 0.025946541 -0.022639589 -408.35134 0 765900 -408.35134 -408.35134 0.0084005028 0.013391862 0.0070768343 0.0047328125 -408.35134 0 766000 -408.35134 -408.35134 2.4566767e-08 -2.4054676e-07 2.8525538e-07 2.8991682e-08 -408.35134 0 766058 -408.35134 -408.35134 9.2937131e-09 7.5077469e-09 5.2237042e-09 1.5149688e-08 -408.35134 0 Loop time of 39.7778 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 = -408.348097556 -408.351342466 -408.351342466 Force two-norm initial, final = 1.0944 2.67021e-11 Force max component initial, final = 0.988224 1.29053e-11 Final line search alpha, max atom move = 1 1.29053e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.935 | 36.935 | 36.935 | 0.0 | 92.85 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 2.53 Comm | 0.37585 | 0.37585 | 0.37585 | 0.0 | 0.94 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.00 Other | | 1.457 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 86 Dangerous builds = 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 : 766058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766058 -408.26312 -408.26312 176.33014 -327.87361 -46.053854 902.91788 -408.26312 0 766100 -408.265 -408.265 4.8736499 16.451296 7.1172779 -8.9476242 -408.265 0 766200 -408.26507 -408.26507 -4.2564315 -7.3985168 -1.3391927 -4.031585 -408.26507 0 766300 -408.26507 -408.26507 -1.5186375 -3.2714618 1.2812684 -2.5657192 -408.26507 0 766400 -408.26507 -408.26507 0.11584906 0.066115498 -0.27735407 0.55878576 -408.26507 0 766500 -408.26507 -408.26507 -0.18688485 -0.1432212 -0.18335703 -0.23407632 -408.26507 0 766600 -408.26507 -408.26507 -0.0010867826 0.00019028024 -0.0013524504 -0.0020981777 -408.26507 0 766700 -408.26507 -408.26507 -1.3659749e-06 1.8876879e-05 -1.9247698e-05 -3.7271057e-06 -408.26507 0 766800 -408.26507 -408.26507 5.2316149e-08 1.0183021e-07 -2.4594737e-08 7.9712979e-08 -408.26507 0 766900 -408.26507 -408.26507 6.3884859e-09 7.5767202e-09 1.0354707e-08 1.2340309e-09 -408.26507 0 766901 -408.26507 -408.26507 -5.311436e-09 -1.2820615e-09 -8.0432854e-09 -6.6089609e-09 -408.26507 0 Loop time of 38.6883 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.263120174 -408.265074291 -408.265074291 Force two-norm initial, final = 0.853077 1.25169e-11 Force max component initial, final = 0.769392 6.8547e-12 Final line search alpha, max atom move = 1 6.8547e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.892 | 35.892 | 35.892 | 0.0 | 92.77 Neigh | 0.80329 | 0.80329 | 0.80329 | 0.0 | 2.08 Comm | 0.53078 | 0.53078 | 0.53078 | 0.0 | 1.37 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0019171 | 0.0019171 | 0.0019171 | 0.0 | 0.00 Other | | 1.46 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 70 Dangerous builds = 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 : 766901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766901 -408.20419 -408.20419 120.26576 -233.77787 -31.016655 625.5918 -408.20419 0 767000 -408.20513 -408.20513 -2.119052 -0.77182276 -1.7818209 -3.8035124 -408.20513 0 767100 -408.20514 -408.20514 -0.36716691 -0.54247654 0.29113953 -0.85016371 -408.20514 0 767200 -408.20514 -408.20514 -0.03988811 0.032590585 -0.0992231 -0.053031813 -408.20514 0 767300 -408.20514 -408.20514 0.0038190522 -0.029300415 0.003100385 0.037657187 -408.20514 0 767400 -408.20514 -408.20514 0.0010191031 0.0012047032 0.001115573 0.0007370331 -408.20514 0 767500 -408.20514 -408.20514 1.44565e-06 -1.3584673e-06 -1.4173944e-05 1.9869361e-05 -408.20514 0 767600 -408.20514 -408.20514 2.4580645e-08 -1.0496386e-07 7.8951078e-08 9.9754717e-08 -408.20514 0 767700 -408.20514 -408.20514 -1.9811911e-08 -3.5000889e-08 4.8682075e-09 -2.930305e-08 -408.20514 0 767800 -408.20514 -408.20514 -2.7125713e-09 -5.297565e-09 -3.535767e-09 6.9561817e-10 -408.20514 0 767881 -408.20514 -408.20514 -1.4761475e-09 4.4310213e-10 -4.6862567e-09 -1.8528802e-10 -408.20514 0 Loop time of 44.8303 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 = -408.204188661 -408.205136434 -408.205136434 Force two-norm initial, final = 0.593078 4.85883e-12 Force max component initial, final = 0.533171 3.9943e-12 Final line search alpha, max atom move = 1 3.9943e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.035 | 42.035 | 42.035 | 0.0 | 93.77 Neigh | 0.48658 | 0.48658 | 0.48658 | 0.0 | 1.09 Comm | 0.59581 | 0.59581 | 0.59581 | 0.0 | 1.33 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0026164 | 0.0026164 | 0.0026164 | 0.0 | 0.01 Other | | 1.709 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 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 : 767881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767881 -408.17204 -408.17204 66.647613 -126.89412 -16.048701 342.88566 -408.17204 0 767900 -408.1723 -408.1723 5.4987274 27.207683 -5.0122128 -5.6992877 -408.1723 0 768000 -408.17234 -408.17234 0.99381757 1.3411016 1.1834105 0.45694058 -408.17234 0 768100 -408.17234 -408.17234 0.40866093 1.4549543 0.57465698 -0.80362854 -408.17234 0 768200 -408.17234 -408.17234 0.039451916 -0.21330483 -0.51851265 0.85017323 -408.17234 0 768300 -408.17234 -408.17234 0.04535544 -0.023187576 0.35822078 -0.19896688 -408.17234 0 768400 -408.17234 -408.17234 0.012801386 0.077780426 -0.0015097727 -0.037866495 -408.17234 0 768500 -408.17234 -408.17234 0.00042414589 -0.00025090864 0.0016762269 -0.00015288058 -408.17234 0 768600 -408.17234 -408.17234 -4.636317e-05 0.00016255092 -0.00012616072 -0.00017547971 -408.17234 0 768700 -408.17234 -408.17234 3.9487961e-07 4.784792e-07 6.3887263e-07 6.7286999e-08 -408.17234 0 768800 -408.17234 -408.17234 -8.5429748e-09 -5.6848778e-09 -3.6811537e-09 -1.6262893e-08 -408.17234 0 768837 -408.17234 -408.17234 8.3530383e-09 9.4235042e-09 6.5762378e-09 9.0593728e-09 -408.17234 0 Loop time of 43.563 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 = -408.172042539 -408.172336864 -408.172336864 Force two-norm initial, final = 0.325048 1.35506e-11 Force max component initial, final = 0.292266 8.03321e-12 Final line search alpha, max atom move = 1 8.03321e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.983 | 40.983 | 40.983 | 0.0 | 94.08 Neigh | 0.38547 | 0.38547 | 0.38547 | 0.0 | 0.88 Comm | 0.49773 | 0.49773 | 0.49773 | 0.0 | 1.14 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.022803 | 0.022803 | 0.022803 | 0.0 | 0.05 Other | | 1.674 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 768837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768837 -408.16704 -408.16704 11.854813 -17.566262 -3.3405323 56.471235 -408.16704 0 768900 -408.16706 -408.16706 -0.46124875 -0.17019477 -0.10784408 -1.1057074 -408.16706 0 769000 -408.16707 -408.16707 -0.88256907 -0.90093391 -0.30602462 -1.4407487 -408.16707 0 769100 -408.16707 -408.16707 -0.017185279 -0.021920584 -0.068863592 0.039228339 -408.16707 0 769200 -408.16707 -408.16707 -0.009098113 0.062868026 -0.1746726 0.084510236 -408.16707 0 769300 -408.16707 -408.16707 2.7420096e-07 1.1543861e-07 1.8333088e-06 -1.1261446e-06 -408.16707 0 769400 -408.16707 -408.16707 3.8037115e-07 3.4912047e-07 3.032681e-07 4.8872486e-07 -408.16707 0 769487 -408.16707 -408.16707 -1.2496312e-08 -1.8561881e-08 -4.1598022e-08 2.2670967e-08 -408.16707 0 Loop time of 29.5789 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 = -408.167042903 -408.167065608 -408.167065608 Force two-norm initial, final = 0.0564925 4.61326e-11 Force max component initial, final = 0.0481378 3.54597e-11 Final line search alpha, max atom move = 1 3.54597e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.999 | 27.999 | 27.999 | 0.0 | 94.66 Neigh | 0.089452 | 0.089452 | 0.089452 | 0.0 | 0.30 Comm | 0.49933 | 0.49933 | 0.49933 | 0.0 | 1.69 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.07 Other | | 0.9687 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 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 : 769487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769487 -408.18924 -408.18924 -43.570241 89.049332 9.0584951 -228.81855 -408.18924 0 769500 -408.18935 -408.18935 -19.247802 10.55652 -47.644174 -20.655754 -408.18935 0 769600 -408.18938 -408.18938 1.7947407 0.69931274 6.4832735 -1.7983643 -408.18938 0 769700 -408.18939 -408.18939 -0.29275275 -1.1787533 0.90157129 -0.60107625 -408.18939 0 769800 -408.18939 -408.18939 -0.0052774578 0.17506585 -0.23882803 0.047929806 -408.18939 0 769900 -408.18939 -408.18939 0.0014186864 -0.013878574 0.020876594 -0.0027419609 -408.18939 0 770000 -408.18939 -408.18939 0.0052260818 -0.0032891588 0.0077408088 0.011226595 -408.18939 0 770100 -408.18939 -408.18939 0.0070998295 0.0080433283 0.0014692552 0.011786905 -408.18939 0 770200 -408.18939 -408.18939 8.2175781e-06 0.0010334837 0.0009460988 -0.0019549298 -408.18939 0 770222 -408.18939 -408.18939 -4.1555997e-05 -3.8447168e-05 -3.8909781e-05 -4.7311043e-05 -408.18939 0 Loop time of 33.7063 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.189243185 -408.189386173 -408.189386173 Force two-norm initial, final = 0.218734 1.26171e-07 Force max component initial, final = 0.195054 4.03305e-08 Final line search alpha, max atom move = 1 4.03305e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.758 | 31.758 | 31.758 | 0.0 | 94.22 Neigh | 0.38148 | 0.38148 | 0.38148 | 0.0 | 1.13 Comm | 0.35382 | 0.35382 | 0.35382 | 0.0 | 1.05 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 1.211 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 770222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770222 -408.23839 -408.23839 -97.975548 190.13892 22.263166 -506.32873 -408.23839 0 770300 -408.23901 -408.23901 -6.124505 -11.324482 -1.3621152 -5.6869173 -408.23901 0 770400 -408.23903 -408.23903 1.1474911 0.68867749 0.35230003 2.4014958 -408.23903 0 770500 -408.23903 -408.23903 0.47028792 -3.8836597 3.347806 1.9467174 -408.23903 0 770600 -408.23903 -408.23903 0.044973085 0.042176577 0.045453437 0.047289241 -408.23903 0 770700 -408.23903 -408.23903 0.00021880197 0.00015387501 -0.0011523658 0.0016548967 -408.23903 0 770800 -408.23903 -408.23903 5.5855902e-08 1.8502612e-07 -1.3652715e-07 1.1906874e-07 -408.23903 0 770900 -408.23903 -408.23903 9.0656267e-08 3.084402e-07 -3.1838466e-08 -4.6329365e-09 -408.23903 0 770951 -408.23903 -408.23903 4.9764747e-09 4.4676962e-09 2.4827031e-09 7.9790248e-09 -408.23903 0 Loop time of 33.9051 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 = -408.238391785 -408.239034931 -408.239034931 Force two-norm initial, final = 0.480218 1.18081e-11 Force max component initial, final = 0.431595 6.80157e-12 Final line search alpha, max atom move = 1 6.80157e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.163 | 31.163 | 31.163 | 0.0 | 91.91 Neigh | 0.91392 | 0.91392 | 0.91392 | 0.0 | 2.70 Comm | 0.50168 | 0.50168 | 0.50168 | 0.0 | 1.48 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 0.01 Other | | 1.324 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 74 Dangerous builds = 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 : 770951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770951 -408.31389 -408.31389 -150.81654 283.35832 36.685226 -772.49315 -408.31389 0 771000 -408.31528 -408.31528 -21.841729 -59.712317 6.657631 -12.470502 -408.31528 0 771100 -408.31538 -408.31538 -1.4042556 4.8948917 -1.869133 -7.2385254 -408.31538 0 771200 -408.31538 -408.31538 1.3343195 1.7091864 0.98454186 1.3092302 -408.31538 0 771300 -408.31538 -408.31538 -0.64645926 -0.40340947 -0.88338113 -0.65258718 -408.31538 0 771400 -408.31538 -408.31538 0.0007494187 -0.078534882 0.03706655 0.043716588 -408.31538 0 771500 -408.31538 -408.31538 0.0067282763 0.0033918292 0.011310252 0.0054827479 -408.31538 0 771600 -408.31538 -408.31538 -0.00016019902 1.6370336e-05 -0.00018070039 -0.00031626701 -408.31538 0 771639 -408.31538 -408.31538 -1.0471457e-06 8.7161758e-06 -2.0550546e-05 8.6929327e-06 -408.31538 0 Loop time of 31.8511 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 = -408.313891712 -408.315384729 -408.315384729 Force two-norm initial, final = 0.73037 2.13805e-08 Force max component initial, final = 0.658406 1.75135e-08 Final line search alpha, max atom move = 1 1.75135e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.498 | 29.498 | 29.498 | 0.0 | 92.61 Neigh | 0.74648 | 0.74648 | 0.74648 | 0.0 | 2.34 Comm | 0.52263 | 0.52263 | 0.52263 | 0.0 | 1.64 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.01 Other | | 1.082 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771639 -408.41474 -408.41474 -198.96259 364.92929 54.665108 -1016.4822 -408.41474 0 771700 -408.41724 -408.41724 -10.183683 61.598845 -47.307649 -44.842246 -408.41724 0 771800 -408.41737 -408.41737 -2.1772623 -6.3907256 9.7852893 -9.9263505 -408.41737 0 771900 -408.41737 -408.41737 2.8686157 3.6783682 2.1705515 2.7569275 -408.41737 0 772000 -408.41737 -408.41737 0.65379236 0.64493617 -0.05442366 1.3708646 -408.41737 0 772100 -408.41737 -408.41737 0.17409667 0.22731193 -0.0037131516 0.29869122 -408.41737 0 772200 -408.41737 -408.41737 0.06123605 -0.031659954 0.1626648 0.052703304 -408.41737 0 772300 -408.41737 -408.41737 0.02707417 0.067520411 -0.01460849 0.028310588 -408.41737 0 772400 -408.41737 -408.41737 -7.8434887e-05 -0.010450126 -0.016297628 0.02651245 -408.41737 0 772500 -408.41737 -408.41737 -1.3184438e-05 1.8017865e-06 -3.0790061e-05 -1.056504e-05 -408.41737 0 772600 -408.41737 -408.41737 2.5180531e-08 -2.3901909e-08 -2.7258166e-08 1.2670167e-07 -408.41737 0 772615 -408.41737 -408.41737 -3.8237978e-08 -4.6393447e-08 -2.1802189e-08 -4.6518299e-08 -408.41737 0 Loop time of 45.1757 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 = -408.414737664 -408.417368915 -408.417368915 Force two-norm initial, final = 0.959205 5.95764e-11 Force max component initial, final = 0.866226 3.96451e-11 Final line search alpha, max atom move = 1 3.96451e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.971 | 41.971 | 41.971 | 0.0 | 92.91 Neigh | 0.91847 | 0.91847 | 0.91847 | 0.0 | 2.03 Comm | 0.68102 | 0.68102 | 0.68102 | 0.0 | 1.51 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.018601 | 0.018601 | 0.018601 | 0.0 | 0.04 Other | | 1.586 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772615 -408.53931 -408.53931 -247.34993 424.29778 75.262738 -1241.6103 -408.53931 0 772700 -408.54316 -408.54316 -16.052294 36.128476 -68.356029 -15.929331 -408.54316 0 772800 -408.54328 -408.54328 6.041545 3.46345 9.9753878 4.6857971 -408.54328 0 772900 -408.54329 -408.54329 0.23708413 1.512248 1.2105611 -2.0115567 -408.54329 0 773000 -408.54329 -408.54329 0.10302351 0.1108819 0.10204776 0.096140876 -408.54329 0 773100 -408.54329 -408.54329 0.0023178735 0.011480377 -0.026996108 0.022469351 -408.54329 0 773200 -408.54329 -408.54329 -0.00050321116 0.0049513888 0.0011391538 -0.0076001761 -408.54329 0 773300 -408.54329 -408.54329 -5.9040088e-05 -0.00018843278 -6.9107323e-05 8.0419843e-05 -408.54329 0 773396 -408.54329 -408.54329 1.4091334e-07 1.7566892e-07 2.0718573e-07 3.9885362e-08 -408.54329 0 Loop time of 36.6264 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 = -408.539308111 -408.54328678 -408.54328678 Force two-norm initial, final = 1.16608 2.69832e-10 Force max component initial, final = 1.05786 1.7649e-10 Final line search alpha, max atom move = 1 1.7649e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.519 | 33.519 | 33.519 | 0.0 | 91.52 Neigh | 1.2593 | 1.2593 | 1.2593 | 0.0 | 3.44 Comm | 0.61889 | 0.61889 | 0.61889 | 0.0 | 1.69 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.01 Other | | 1.227 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773396 -408.68524 -408.68524 -282.79727 476.2445 101.99893 -1426.6353 -408.68524 0 773400 -408.6886 -408.6886 626.87214 641.91608 869.40286 369.29747 -408.6886 0 773500 -408.69057 -408.69057 6.6041336 9.6649976 10.473648 -0.32624468 -408.69057 0 773600 -408.69063 -408.69063 0.93144805 -0.81959069 2.2992671 1.3146677 -408.69063 0 773700 -408.69063 -408.69063 1.0836883 2.1504317 1.0832707 0.017362367 -408.69063 0 773800 -408.69063 -408.69063 0.013614285 -0.12641405 0.097616875 0.069640029 -408.69063 0 773900 -408.69063 -408.69063 5.1590601e-05 -0.0011818501 0.00053921562 0.00079740631 -408.69063 0 774000 -408.69063 -408.69063 7.9161936e-05 -0.00014477393 0.00017648648 0.00020577325 -408.69063 0 774100 -408.69063 -408.69063 -1.3349871e-06 -1.7735026e-05 -5.8125339e-06 1.9542599e-05 -408.69063 0 774200 -408.69063 -408.69063 1.172431e-09 7.8595993e-09 7.9781302e-09 -1.2320436e-08 -408.69063 0 774255 -408.69063 -408.69063 -7.9634759e-09 -3.5750943e-09 -9.1288456e-09 -1.1186488e-08 -408.69063 0 Loop time of 39.7784 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.685241515 -408.690632977 -408.690632977 Force two-norm initial, final = 1.33823 1.3775e-11 Force max component initial, final = 1.21519 9.52982e-12 Final line search alpha, max atom move = 1 9.52982e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.954 | 36.954 | 36.954 | 0.0 | 92.90 Neigh | 0.93461 | 0.93461 | 0.93461 | 0.0 | 2.35 Comm | 0.37961 | 0.37961 | 0.37961 | 0.0 | 0.95 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.05 Modify | 0.018276 | 0.018276 | 0.018276 | 0.0 | 0.05 Other | | 1.471 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 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 : 774255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774255 -408.84906 -408.84906 -312.49422 497.26558 135.54734 -1570.2956 -408.84906 0 774300 -408.85521 -408.85521 -30.447172 -105.57922 79.991234 -65.753528 -408.85521 0 774400 -408.85575 -408.85575 -1.0718568 1.2553431 10.19526 -14.666174 -408.85575 0 774500 -408.85577 -408.85577 -0.42444416 1.0045462 0.78034522 -3.0582239 -408.85577 0 774600 -408.85577 -408.85577 1.9641764 1.5076421 1.9477502 2.4371368 -408.85577 0 774700 -408.85577 -408.85577 0.0004384382 0.0011157569 -0.020826303 0.02102586 -408.85577 0 774788 -408.85577 -408.85577 -0.051364576 -0.042052101 -0.05054512 -0.061496506 -408.85577 0 Loop time of 25.1785 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 = -408.84905686 -408.855766697 -408.855766697 Force two-norm initial, final = 1.46825 7.9887e-05 Force max component initial, final = 1.33718 5.23759e-05 Final line search alpha, max atom move = 1 5.23759e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.985 | 22.985 | 22.985 | 0.0 | 91.29 Neigh | 0.95864 | 0.95864 | 0.95864 | 0.0 | 3.81 Comm | 0.33876 | 0.33876 | 0.33876 | 0.0 | 1.35 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.00 Other | | 0.8947 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 774788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774788 -409.02596 -409.02596 -332.88669 488.66475 177.35518 -1664.68 -409.02596 0 774800 -409.03182 -409.03182 -106.11416 -190.94387 -12.973443 -114.42517 -409.03182 0 774900 -409.03358 -409.03358 -0.91870116 48.896388 -0.48509602 -51.167395 -409.03358 0 775000 -409.0337 -409.0337 -11.000565 -7.074398 -14.822378 -11.104918 -409.0337 0 775100 -409.03371 -409.03371 -3.3230473 -3.3053238 -3.9511888 -2.7126292 -409.03371 0 775200 -409.03371 -409.03371 0.0069256547 -0.007175012 0.026640262 0.0013117147 -409.03371 0 775300 -409.03371 -409.03371 0.015855819 0.014990217 0.022023062 0.010554177 -409.03371 0 775400 -409.03371 -409.03371 4.0887167e-05 9.2770531e-05 2.9698695e-05 1.9227409e-07 -409.03371 0 775500 -409.03371 -409.03371 1.7411714e-07 -1.0698151e-07 3.9835696e-07 2.3097598e-07 -409.03371 0 775579 -409.03371 -409.03371 1.2560906e-07 1.0486299e-07 1.5612501e-07 1.1583917e-07 -409.03371 0 Loop time of 37.3699 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 = -409.025961567 -409.033707234 -409.033707234 Force two-norm initial, final = 1.55046 1.8917e-10 Force max component initial, final = 1.41712 1.32871e-10 Final line search alpha, max atom move = 1 1.32871e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.893 | 33.893 | 33.893 | 0.0 | 90.70 Neigh | 1.5274 | 1.5274 | 1.5274 | 0.0 | 4.09 Comm | 0.64792 | 0.64792 | 0.64792 | 0.0 | 1.73 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.00 Other | | 1.299 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 775579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775579 -409.20969 -409.20969 -341.34559 441.34021 227.79617 -1693.1731 -409.20969 0 775600 -409.21695 -409.21695 -28.738926 -79.899219 93.3716 -99.689159 -409.21695 0 775700 -409.21795 -409.21795 2.2247139 -5.6028508 2.8890826 9.3879099 -409.21795 0 775800 -409.21795 -409.21795 -2.0354192 -0.21406259 -8.0561764 2.1639813 -409.21795 0 775900 -409.21795 -409.21795 0.86541438 0.10488326 4.494958 -2.0035981 -409.21795 0 776000 -409.21795 -409.21795 0.020578559 0.04183329 -0.018920516 0.038822902 -409.21795 0 776100 -409.21795 -409.21795 0.00015372668 0.00073218315 -0.00014684594 -0.00012415716 -409.21795 0 776153 -409.21795 -409.21795 -1.7004328e-06 -9.1598061e-06 -3.5100499e-07 4.4095127e-06 -409.21795 0 Loop time of 26.8984 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.2096912 -409.217954664 -409.217954664 Force two-norm initial, final = 1.57036 1.11995e-08 Force max component initial, final = 1.44091 7.79073e-09 Final line search alpha, max atom move = 1 7.79073e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.475 | 24.475 | 24.475 | 0.0 | 90.99 Neigh | 0.93029 | 0.93029 | 0.93029 | 0.0 | 3.46 Comm | 0.6067 | 0.6067 | 0.6067 | 0.0 | 2.26 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.8848 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 776153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776153 -409.39233 -409.39233 -335.33509 355.82714 286.95402 -1648.7864 -409.39233 0 776200 -409.40011 -409.40011 -4.3135689 18.549273 4.3138984 -35.803878 -409.40011 0 776300 -409.40041 -409.40041 -5.9069955 -1.1485372 -8.4983251 -8.0741243 -409.40041 0 776400 -409.40041 -409.40041 1.2955942 1.0796517 0.51541093 2.2917199 -409.40041 0 776500 -409.40041 -409.40041 0.83224957 1.7808262 0.9872573 -0.27133478 -409.40041 0 776600 -409.40041 -409.40041 0.18660078 -0.42127218 0.92683515 0.054239371 -409.40041 0 776700 -409.40041 -409.40041 0.0002543431 -0.0010803827 0.0016815684 0.00016184363 -409.40041 0 776800 -409.40041 -409.40041 0.0012648219 0.0011331554 0.001971863 0.00068944741 -409.40041 0 776900 -409.40041 -409.40041 1.2389864e-07 -1.4478459e-06 1.5545693e-06 2.6497249e-07 -409.40041 0 777000 -409.40041 -409.40041 8.340985e-09 2.235479e-08 4.0147067e-09 -1.3465413e-09 -409.40041 0 777099 -409.40041 -409.40041 -3.8731992e-10 -5.4124649e-11 -1.3979499e-10 -9.6804011e-10 -409.40041 0 Loop time of 43.7703 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 = -409.392329146 -409.400412215 -409.400412215 Force two-norm initial, final = 1.52431 2.35208e-12 Force max component initial, final = 1.4027 8.23758e-13 Final line search alpha, max atom move = 1 8.23758e-13 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.558 | 40.558 | 40.558 | 0.0 | 92.66 Neigh | 1.0783 | 1.0783 | 1.0783 | 0.0 | 2.46 Comm | 0.6991 | 0.6991 | 0.6991 | 0.0 | 1.60 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.018463 | 0.018463 | 0.018463 | 0.0 | 0.04 Other | | 1.416 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777099 -409.5646 -409.5646 -314.29989 232.37368 353.5891 -1528.8624 -409.5646 0 777100 -409.56508 -409.56508 213.83171 207.70534 217.41856 216.37123 -409.56508 0 777200 -409.5717 -409.5717 6.805335 11.396305 -1.8328214 10.852521 -409.5717 0 777300 -409.57174 -409.57174 1.691621 3.469019 1.8852192 -0.27937532 -409.57174 0 777400 -409.57175 -409.57175 0.39422303 -0.37058297 -1.2814717 2.8347238 -409.57175 0 777500 -409.57175 -409.57175 -0.045385311 -0.070545619 0.099035628 -0.16464594 -409.57175 0 777600 -409.57175 -409.57175 0.010041036 0.010233772 0.01078954 0.0090997949 -409.57175 0 777700 -409.57175 -409.57175 -0.00025832552 -0.00017322453 -0.00016972756 -0.00043202448 -409.57175 0 777753 -409.57175 -409.57175 -7.8434118e-07 -5.787871e-06 1.0293254e-06 2.405522e-06 -409.57175 0 Loop time of 30.7104 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 = -409.564602178 -409.571745453 -409.571745453 Force two-norm initial, final = 1.41404 1.10636e-08 Force max component initial, final = 1.30028 4.92033e-09 Final line search alpha, max atom move = 1 4.92033e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.909 | 27.909 | 27.909 | 0.0 | 90.88 Neigh | 1.1199 | 1.1199 | 1.1199 | 0.0 | 3.65 Comm | 0.42573 | 0.42573 | 0.42573 | 0.0 | 1.39 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.07 Other | | 1.234 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 777753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777753 -409.71665 -409.71665 -272.37653 78.240811 427.17452 -1322.5449 -409.71665 0 777800 -409.72187 -409.72187 121.71809 199.62318 151.52162 14.00948 -409.72187 0 777900 -409.72216 -409.72216 -18.735494 -23.274085 -48.903387 15.970991 -409.72216 0 778000 -409.72217 -409.72217 -1.7709881 -3.2173369 -0.21805457 -1.8775727 -409.72217 0 778100 -409.72217 -409.72217 0.35915987 0.67456888 -0.17124468 0.57415539 -409.72217 0 778200 -409.72217 -409.72217 -0.016113098 -0.15454578 -0.036648253 0.14285473 -409.72217 0 778300 -409.72217 -409.72217 0.0026165195 0.0032697073 0.0023371821 0.0022426693 -409.72217 0 778400 -409.72217 -409.72217 -0.00038222757 -0.00086300967 -0.0002770157 -6.6573431e-06 -409.72217 0 778500 -409.72217 -409.72217 -5.8021599e-05 -5.8729056e-05 -5.7683083e-05 -5.7652659e-05 -409.72217 0 778600 -409.72217 -409.72217 1.4118642e-08 1.902519e-08 9.5152087e-09 1.3815528e-08 -409.72217 0 778675 -409.72217 -409.72217 -2.0307322e-09 9.1542668e-10 -2.8142285e-09 -4.1933948e-09 -409.72217 0 Loop time of 42.9403 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716654006 -409.722171648 -409.722171648 Force two-norm initial, final = 1.24046 5.70144e-12 Force max component initial, final = 1.1245 3.56633e-12 Final line search alpha, max atom move = 1 3.56633e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.524 | 39.524 | 39.524 | 0.0 | 92.04 Neigh | 1.3581 | 1.3581 | 1.3581 | 0.0 | 3.16 Comm | 0.58964 | 0.58964 | 0.58964 | 0.0 | 1.37 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0020208 | 0.0020208 | 0.0020208 | 0.0 | 0.00 Other | | 1.466 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 778675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778675 -409.83922 -409.83922 -226.13883 -117.78268 499.24285 -1059.8767 -409.83922 0 778700 -409.84221 -409.84221 21.996016 -64.492283 101.677 28.803329 -409.84221 0 778800 -409.84281 -409.84281 38.669749 5.9029721 67.756673 42.349601 -409.84281 0 778900 -409.84283 -409.84283 3.0520118 5.2828225 -1.2794547 5.1526676 -409.84283 0 779000 -409.84284 -409.84284 1.1635071 1.833255 1.1090705 0.54819582 -409.84284 0 779100 -409.84284 -409.84284 -0.35180595 -0.55919962 -0.960785 0.46456676 -409.84284 0 779200 -409.84284 -409.84284 -0.024294763 -0.02961164 -0.013493268 -0.029779382 -409.84284 0 779300 -409.84284 -409.84284 -0.0057060823 -0.0029105328 0.00059279569 -0.01480051 -409.84284 0 779400 -409.84284 -409.84284 1.6814199e-05 0.0016458845 -0.0015185724 -7.6869559e-05 -409.84284 0 779443 -409.84284 -409.84284 1.5099735e-07 8.475101e-06 9.7383742e-06 -1.7760483e-05 -409.84284 0 Loop time of 36.0234 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839219671 -409.84283683 -409.84283683 Force two-norm initial, final = 1.04456 1.87451e-08 Force max component initial, final = 0.900966 1.51007e-08 Final line search alpha, max atom move = 1 1.51007e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.28 | 33.28 | 33.28 | 0.0 | 92.39 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 2.80 Comm | 0.45398 | 0.45398 | 0.45398 | 0.0 | 1.26 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.06 Other | | 1.258 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 779443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779443 -409.92553 -409.92553 -156.10029 -301.99387 565.2778 -731.58481 -409.92553 0 779500 -409.92727 -409.92727 -99.599659 -74.827876 -135.3813 -88.589805 -409.92727 0 779600 -409.92737 -409.92737 0.52434785 1.1150684 3.0669702 -2.608995 -409.92737 0 779700 -409.92737 -409.92737 -1.1563394 -0.83097168 -0.32097408 -2.3170725 -409.92737 0 779800 -409.92737 -409.92737 0.053156707 -0.031893809 0.016602128 0.1747618 -409.92737 0 779900 -409.92737 -409.92737 -0.00074794996 -0.0032451009 -8.0591239e-05 0.0010818423 -409.92737 0 779934 -409.92737 -409.92737 -0.00079087997 -0.0064006581 0.0027814954 0.0012465228 -409.92737 0 Loop time of 23.2801 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925526286 -409.927373848 -409.927373848 Force two-norm initial, final = 0.85304 9.15243e-06 Force max component initial, final = 0.621785 5.44013e-06 Final line search alpha, max atom move = 1 5.44013e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 90.50 Neigh | 0.90505 | 0.90505 | 0.90505 | 0.0 | 3.89 Comm | 0.39921 | 0.39921 | 0.39921 | 0.0 | 1.71 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.09 Other | | 0.8853 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 83 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 : 779934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779934 -409.97274 -409.97274 -86.449836 -474.10469 615.42351 -400.66833 -409.97274 0 780000 -409.97341 -409.97341 8.0955821 -1.6089074 10.156548 15.739106 -409.97341 0 780100 -409.97342 -409.97342 -0.76731818 -1.2927951 0.81540157 -1.824561 -409.97342 0 780200 -409.97342 -409.97342 -0.18157519 -0.19227401 -0.0098695692 -0.342582 -409.97342 0 780300 -409.97342 -409.97342 -0.22601862 -0.15018975 -0.37838583 -0.14948026 -409.97342 0 780400 -409.97342 -409.97342 -0.00096583388 -0.0012009408 -0.00074150136 -0.00095505943 -409.97342 0 780500 -409.97342 -409.97342 -1.4184184e-06 -4.3585246e-07 -2.430262e-06 -1.3891408e-06 -409.97342 0 780600 -409.97342 -409.97342 6.2291684e-08 7.9262629e-08 5.432718e-09 1.0217971e-07 -409.97342 0 780631 -409.97342 -409.97342 -7.419601e-08 1.0879394e-07 -1.8866366e-07 -1.4271831e-07 -409.97342 0 Loop time of 31.9517 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 = -409.97274294 -409.973422571 -409.973422571 Force two-norm initial, final = 0.751996 2.23811e-10 Force max component initial, final = 0.522996 1.60266e-10 Final line search alpha, max atom move = 1 1.60266e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.737 | 29.737 | 29.737 | 0.0 | 93.07 Neigh | 0.47019 | 0.47019 | 0.47019 | 0.0 | 1.47 Comm | 0.50355 | 0.50355 | 0.50355 | 0.0 | 1.58 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.038451 | 0.038451 | 0.038451 | 0.0 | 0.12 Other | | 1.202 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 780631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780631 -409.98291 -409.98291 -17.934981 -615.44972 643.63223 -81.987448 -409.98291 0 780700 -409.98314 -409.98314 -2.6279314 -1.3123491 -7.0226482 0.4512032 -409.98314 0 780800 -409.98314 -409.98314 -1.6687282 0.61984218 -5.7784663 0.15243938 -409.98314 0 780900 -409.98314 -409.98314 -1.0588885 -3.1685444 -0.8684578 0.86033684 -409.98314 0 781000 -409.98314 -409.98314 0.0029577677 -0.03938375 0.056450947 -0.0081938943 -409.98314 0 781100 -409.98314 -409.98314 -1.509099e-05 -0.0010620559 0.00022808114 0.00078870182 -409.98314 0 781191 -409.98314 -409.98314 -4.0707203e-07 3.6287533e-06 3.1959792e-06 -8.0459485e-06 -409.98314 0 Loop time of 25.8018 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 = -409.982913471 -409.983143548 -409.983143548 Force two-norm initial, final = 0.760684 1.55026e-08 Force max component initial, final = 0.546933 6.83724e-09 Final line search alpha, max atom move = 1 6.83724e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.173 | 24.173 | 24.173 | 0.0 | 93.69 Neigh | 0.35005 | 0.35005 | 0.35005 | 0.0 | 1.36 Comm | 0.39996 | 0.39996 | 0.39996 | 0.0 | 1.55 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.01 Other | | 0.8772 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 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 : 781191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781191 -409.96231 -409.96231 38.746815 -707.73603 641.87158 182.1049 -409.96231 0 781200 -409.9626 -409.9626 -30.277179 -27.419041 12.226368 -75.638864 -409.9626 0 781300 -409.96264 -409.96264 0.06970807 1.4720432 0.87487547 -2.1377945 -409.96264 0 781400 -409.96264 -409.96264 -0.029093608 0.63483163 -0.16839526 -0.55371719 -409.96264 0 781500 -409.96264 -409.96264 -0.02061323 -0.032036312 0.05305212 -0.082855497 -409.96264 0 781600 -409.96264 -409.96264 0.001908273 0.0025281699 0.002586301 0.00061034796 -409.96264 0 781700 -409.96264 -409.96264 -5.8936007e-09 -1.543332e-09 1.3557819e-09 -1.7493252e-08 -409.96264 0 781760 -409.96264 -409.96264 8.3589565e-09 5.295308e-10 1.4712371e-10 2.4400215e-08 -409.96264 0 Loop time of 25.917 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 = -409.962311693 -409.962642915 -409.962642915 Force two-norm initial, final = 0.828387 2.08436e-11 Force max component initial, final = 0.601398 2.07333e-11 Final line search alpha, max atom move = 1 2.07333e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.305 | 24.305 | 24.305 | 0.0 | 93.78 Neigh | 0.29657 | 0.29657 | 0.29657 | 0.0 | 1.14 Comm | 0.37907 | 0.37907 | 0.37907 | 0.0 | 1.46 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.9347 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781760 -409.91981 -409.91981 80.262651 -746.66289 613.81145 373.6394 -409.91981 0 781800 -409.92044 -409.92044 15.990562 -2.5643401 11.721683 38.814343 -409.92044 0 781900 -409.92046 -409.92046 -1.8829514 -4.5151403 -0.89266559 -0.24104843 -409.92046 0 782000 -409.92046 -409.92046 0.63258193 0.80919579 -0.49357485 1.5821248 -409.92046 0 782100 -409.92046 -409.92046 0.20493237 0.25284966 -0.42837124 0.7903187 -409.92046 0 782200 -409.92046 -409.92046 -0.011958436 0.059909236 -0.018795151 -0.076989395 -409.92046 0 782300 -409.92046 -409.92046 -0.00020031228 -0.00026149255 -0.00017549795 -0.00016394635 -409.92046 0 782400 -409.92046 -409.92046 -2.8538955e-06 -8.3937377e-06 -2.1379992e-06 1.9700505e-06 -409.92046 0 782500 -409.92046 -409.92046 5.3951945e-08 1.1120708e-07 -3.7073763e-08 8.7722524e-08 -409.92046 0 782556 -409.92046 -409.92046 5.2573828e-08 6.4118672e-08 4.9577473e-08 4.402534e-08 -409.92046 0 Loop time of 36.6062 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 = -409.919805762 -409.92046031 -409.92046031 Force two-norm initial, final = 0.887201 7.86673e-11 Force max component initial, final = 0.634494 5.45113e-11 Final line search alpha, max atom move = 1 5.45113e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.262 | 34.262 | 34.262 | 0.0 | 93.60 Neigh | 0.52266 | 0.52266 | 0.52266 | 0.0 | 1.43 Comm | 0.49006 | 0.49006 | 0.49006 | 0.0 | 1.34 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.038547 | 0.038547 | 0.038547 | 0.0 | 0.11 Other | | 1.292 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 782556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782556 -409.86506 -409.86506 106.65854 -726.70114 560.87778 485.79896 -409.86506 0 782600 -409.86594 -409.86594 -7.1453138 2.2286718 -13.11313 -10.551483 -409.86594 0 782700 -409.86597 -409.86597 2.3258787 0.89047314 4.3851175 1.7020455 -409.86597 0 782800 -409.86597 -409.86597 -1.1335467 -0.2964448 -3.2195746 0.11537937 -409.86597 0 782900 -409.86597 -409.86597 -0.66359823 -0.35828331 0.64352272 -2.2760341 -409.86597 0 783000 -409.86597 -409.86597 -0.078255226 -0.10694013 -0.023072682 -0.10475287 -409.86597 0 783068 -409.86597 -409.86597 -0.0037013152 -0.0024610089 -0.0035368554 -0.0051060814 -409.86597 0 Loop time of 23.8395 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 = -409.865064179 -409.86597456 -409.86597456 Force two-norm initial, final = 0.89346 5.71018e-06 Force max component initial, final = 0.617566 4.33886e-06 Final line search alpha, max atom move = 1 4.33886e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.111 | 22.111 | 22.111 | 0.0 | 92.75 Neigh | 0.58523 | 0.58523 | 0.58523 | 0.0 | 2.45 Comm | 0.25858 | 0.25858 | 0.25858 | 0.0 | 1.08 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.09 Modify | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.07 Other | | 0.8464 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 783068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783068 -409.80713 -409.80713 112.34408 -664.28712 484.77854 516.54082 -409.80713 0 783100 -409.80802 -409.80802 -12.556639 -25.817132 -16.656197 4.8034106 -409.80802 0 783200 -409.80808 -409.80808 -0.17326219 -0.83466032 -0.12894551 0.44381926 -409.80808 0 783300 -409.80808 -409.80808 0.17050895 0.36035973 -0.16325304 0.31442017 -409.80808 0 783400 -409.80808 -409.80808 -0.061167581 0.014473322 -0.099387308 -0.098588757 -409.80808 0 783500 -409.80808 -409.80808 0.013450198 -0.14557545 0.080274554 0.10565149 -409.80808 0 783600 -409.80808 -409.80808 0.00093992391 0.0014803407 0.0015409899 -0.00020155887 -409.80808 0 783629 -409.80808 -409.80808 -1.3315289e-06 4.5452181e-06 -3.8023887e-07 -8.159566e-06 -409.80808 0 Loop time of 25.9973 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.807131552 -409.808084627 -409.808084627 Force two-norm initial, final = 0.838373 1.76129e-08 Force max component initial, final = 0.56457 6.93406e-09 Final line search alpha, max atom move = 1 6.93406e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.139 | 24.139 | 24.139 | 0.0 | 92.85 Neigh | 0.58024 | 0.58024 | 0.58024 | 0.0 | 2.23 Comm | 0.42307 | 0.42307 | 0.42307 | 0.0 | 1.63 Output | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.06 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.01 Other | | 0.837 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783629 -409.75362 -409.75362 107.96404 -557.80248 395.73346 485.96114 -409.75362 0 783700 -409.7544 -409.7544 7.8370242 -1.095177 28.757208 -4.1509584 -409.7544 0 783800 -409.75441 -409.75441 0.4252327 0.80412321 0.98110418 -0.50952931 -409.75441 0 783900 -409.75441 -409.75441 0.057097456 -0.37083474 0.13553871 0.4065884 -409.75441 0 784000 -409.75441 -409.75441 0.035731418 0.014516144 0.030276505 0.062401605 -409.75441 0 784100 -409.75441 -409.75441 0.0040474255 0.019202245 -0.0036330011 -0.0034269673 -409.75441 0 784133 -409.75441 -409.75441 -0.00032356526 -0.00014676206 -0.00014902691 -0.00067490682 -409.75441 0 Loop time of 23.4192 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 = -409.753616747 -409.754411189 -409.754411189 Force two-norm initial, final = 0.726062 1.1696e-06 Force max component initial, final = 0.474109 5.73595e-07 Final line search alpha, max atom move = 1 5.73595e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 91.97 Neigh | 0.63386 | 0.63386 | 0.63386 | 0.0 | 2.71 Comm | 0.3683 | 0.3683 | 0.3683 | 0.0 | 1.57 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.00 Other | | 0.877 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784133 -409.71035 -409.71035 83.491413 -427.67607 289.77107 388.37925 -409.71035 0 784200 -409.71085 -409.71085 8.3267028 2.252257 5.5167667 17.211085 -409.71085 0 784300 -409.71086 -409.71086 -1.6650888 -1.5714874 -2.5839265 -0.83985263 -409.71086 0 784400 -409.71086 -409.71086 0.021840738 -0.0089527712 0.011081623 0.063393361 -409.71086 0 784500 -409.71086 -409.71086 0.016478814 0.043715781 -0.046038906 0.051759566 -409.71086 0 784600 -409.71086 -409.71086 0.00067189871 0.0046844447 -0.0065876737 0.0039189252 -409.71086 0 784700 -409.71086 -409.71086 -1.2730803e-05 -2.3477277e-06 -2.3751313e-05 -1.209337e-05 -409.71086 0 784784 -409.71086 -409.71086 2.5363628e-06 9.0203307e-06 -1.5398298e-05 1.3987056e-05 -409.71086 0 Loop time of 30.1272 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710347444 -409.710855899 -409.710855899 Force two-norm initial, final = 0.560407 1.95889e-08 Force max component initial, final = 0.363537 1.30881e-08 Final line search alpha, max atom move = 1 1.30881e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.2 | 28.2 | 28.2 | 0.0 | 93.60 Neigh | 0.51246 | 0.51246 | 0.51246 | 0.0 | 1.70 Comm | 0.32912 | 0.32912 | 0.32912 | 0.0 | 1.09 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.07 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.00 Other | | 1.063 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 784784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784784 -409.68141 -409.68141 59.253091 -274.91455 184.93442 267.7394 -409.68141 0 784800 -409.68161 -409.68161 -71.151722 -116.38202 -6.4582099 -90.614934 -409.68161 0 784900 -409.68164 -409.68164 -0.3691453 0.88501149 -2.5052474 0.51280003 -409.68164 0 785000 -409.68164 -409.68164 -0.22180442 -0.15681664 0.031091391 -0.53968801 -409.68164 0 785100 -409.68164 -409.68164 0.36703859 0.21008329 0.52516934 0.36586314 -409.68164 0 785200 -409.68164 -409.68164 -0.00011769641 -0.00116551 -0.0008742902 0.001686711 -409.68164 0 785300 -409.68164 -409.68164 -5.7980259e-05 -0.00013472773 -2.6930549e-06 -3.6519987e-05 -409.68164 0 785400 -409.68164 -409.68164 -6.6582648e-08 5.8810633e-09 -3.1654133e-07 1.1091233e-07 -409.68164 0 785445 -409.68164 -409.68164 5.1013086e-08 2.407091e-08 7.7203658e-08 5.1764688e-08 -409.68164 0 Loop time of 30.2462 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 = -409.681412864 -409.681644578 -409.681644578 Force two-norm initial, final = 0.369737 1.08218e-10 Force max component initial, final = 0.2337 6.56271e-11 Final line search alpha, max atom move = 1 6.56271e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.404 | 28.404 | 28.404 | 0.0 | 93.91 Neigh | 0.361 | 0.361 | 0.361 | 0.0 | 1.19 Comm | 0.54383 | 0.54383 | 0.54383 | 0.0 | 1.80 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0014851 | 0.0014851 | 0.0014851 | 0.0 | 0.00 Other | | 0.9351 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785445 -409.66928 -409.66928 22.343262 -113.79838 74.498254 106.32991 -409.66928 0 785500 -409.66933 -409.66933 0.34227015 0.64965039 0.40067513 -0.023515056 -409.66933 0 785600 -409.66933 -409.66933 1.1466234 1.6284458 1.3780577 0.43336675 -409.66933 0 785700 -409.66933 -409.66933 -0.16078005 -0.39163728 0.90844926 -0.99915213 -409.66933 0 785800 -409.66933 -409.66933 -0.16551545 -0.13068742 -0.12767481 -0.23818412 -409.66933 0 785900 -409.66933 -409.66933 0.00037355565 -0.0024328377 0.0022285727 0.0013249319 -409.66933 0 786000 -409.66933 -409.66933 -7.9109093e-06 -8.2053688e-06 -1.3707452e-05 -1.8199075e-06 -409.66933 0 786100 -409.66933 -409.66933 -3.6741192e-07 -6.3273356e-07 -4.1194537e-07 -5.7556849e-08 -409.66933 0 786141 -409.66933 -409.66933 -7.7652106e-09 -1.1611632e-08 -1.3380342e-08 1.6963419e-09 -409.66933 0 Loop time of 32.8875 on 1 procs for 696 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 = -409.66928488 -409.66932982 -409.66932982 Force two-norm initial, final = 0.150477 1.70025e-11 Force max component initial, final = 0.0967424 1.13747e-11 Final line search alpha, max atom move = 1 1.13747e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.732 | 30.732 | 30.732 | 0.0 | 93.45 Neigh | 0.2153 | 0.2153 | 0.2153 | 0.0 | 0.65 Comm | 0.55447 | 0.55447 | 0.55447 | 0.0 | 1.69 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.021937 | 0.021937 | 0.021937 | 0.0 | 0.07 Other | | 1.363 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 786141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786141 -409.67492 -409.67492 -9.3025027 52.817731 -33.751013 -46.974226 -409.67492 0 786200 -409.67493 -409.67493 -3.8588011 -3.1252693 -7.6626169 -0.78851712 -409.67493 0 786300 -409.67493 -409.67493 0.11861165 0.058453176 -0.79635386 1.0937356 -409.67493 0 786400 -409.67493 -409.67493 0.84493075 0.15539121 -0.17974961 2.5591506 -409.67493 0 786500 -409.67493 -409.67493 0.023308822 0.02159419 0.027687316 0.02064496 -409.67493 0 786600 -409.67493 -409.67493 0.0001709922 -1.7386145e-05 0.00029875772 0.00023160503 -409.67493 0 786700 -409.67493 -409.67493 -1.1926545e-07 -1.7998894e-06 1.8051865e-06 -3.6309342e-07 -409.67493 0 786791 -409.67493 -409.67493 5.3717644e-09 -3.7265649e-08 8.0513605e-08 -2.7132662e-08 -409.67493 0 Loop time of 31.1162 on 1 procs for 650 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 = -409.674919089 -409.674933183 -409.674933183 Force two-norm initial, final = 0.0692603 7.92262e-11 Force max component initial, final = 0.0449023 6.84481e-11 Final line search alpha, max atom move = 1 6.84481e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.555 | 29.555 | 29.555 | 0.0 | 94.98 Neigh | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.38 Comm | 0.47325 | 0.47325 | 0.47325 | 0.0 | 1.52 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.07 Other | | 0.9477 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 786791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786791 -409.69784 -409.69784 -45.735515 215.60123 -146.25682 -206.55095 -409.69784 0 786800 -409.69795 -409.69795 -99.147558 -45.826596 -150.7785 -100.83757 -409.69795 0 786900 -409.69799 -409.69799 3.7809858 1.0446925 -1.2576928 11.555958 -409.69799 0 787000 -409.69799 -409.69799 0.42752632 0.12895235 1.8643526 -0.71072595 -409.69799 0 787100 -409.69799 -409.69799 0.70759924 0.38394005 -0.34601181 2.0848695 -409.69799 0 787200 -409.69799 -409.69799 -0.057364547 -0.2165972 0.0012834236 0.043220138 -409.69799 0 787300 -409.69799 -409.69799 0.00036862466 0.00051782528 0.00024891044 0.00033913826 -409.69799 0 787400 -409.69799 -409.69799 -5.0179202e-07 1.8574042e-05 2.659747e-06 -2.2739165e-05 -409.69799 0 787468 -409.69799 -409.69799 4.1573041e-07 7.7724014e-07 -1.1494062e-07 5.848917e-07 -409.69799 0 Loop time of 31.5473 on 1 procs for 677 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 = -409.697843028 -409.697988804 -409.697988804 Force two-norm initial, final = 0.288742 1.67327e-09 Force max component initial, final = 0.183289 6.60665e-10 Final line search alpha, max atom move = 1 6.60665e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.69 | 29.69 | 29.69 | 0.0 | 94.11 Neigh | 0.35285 | 0.35285 | 0.35285 | 0.0 | 1.12 Comm | 0.33947 | 0.33947 | 0.33947 | 0.0 | 1.08 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022035 | 0.022035 | 0.022035 | 0.0 | 0.07 Other | | 1.143 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 787468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787468 -409.73612 -409.73612 -72.926109 367.33717 -248.38698 -337.72852 -409.73612 0 787500 -409.73649 -409.73649 -4.1564804 -6.3343673 -5.9724483 -0.1626257 -409.73649 0 787600 -409.73651 -409.73651 0.38561606 0.077906242 0.37793337 0.70100856 -409.73651 0 787700 -409.73651 -409.73651 0.25445035 0.43884113 0.29515441 0.029355506 -409.73651 0 787800 -409.73651 -409.73651 0.089504593 -0.015033175 0.21891168 0.064635275 -409.73651 0 787900 -409.73651 -409.73651 -0.0031231235 -0.010248516 0.0035008051 -0.0026216596 -409.73651 0 788000 -409.73651 -409.73651 -0.00027395281 -0.0018497176 0.0025025211 -0.0014746619 -409.73651 0 788086 -409.73651 -409.73651 -1.7583841e-05 -3.573797e-05 -4.0965067e-05 2.3951515e-05 -409.73651 0 Loop time of 28.4048 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.736121301 -409.736514277 -409.736514277 Force two-norm initial, final = 0.483548 8.56777e-08 Force max component initial, final = 0.312273 3.48264e-08 Final line search alpha, max atom move = 1 3.48264e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.608 | 26.608 | 26.608 | 0.0 | 93.68 Neigh | 0.44508 | 0.44508 | 0.44508 | 0.0 | 1.57 Comm | 0.32583 | 0.32583 | 0.32583 | 0.0 | 1.15 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 1.024 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 788086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788086 -409.7862 -409.7862 -93.238342 505.78206 -346.58064 -438.91644 -409.7862 0 788100 -409.78678 -409.78678 86.34667 106.7169 -19.393046 171.71615 -409.78678 0 788200 -409.78688 -409.78688 -1.9491501 -6.5330689 1.4064342 -0.72081553 -409.78688 0 788300 -409.78688 -409.78688 -0.69807852 -0.89056916 -0.6395304 -0.56413599 -409.78688 0 788400 -409.78688 -409.78688 -0.45544393 -0.82923623 -0.10507339 -0.43202217 -409.78688 0 788500 -409.78688 -409.78688 -0.031758235 -0.0482962 -0.033015694 -0.013962811 -409.78688 0 788600 -409.78688 -409.78688 -0.00080765344 -0.0083795312 0.0035809411 0.0023756298 -409.78688 0 788700 -409.78688 -409.78688 -0.0032245038 -0.00084140168 0.0033016384 -0.012133748 -409.78688 0 788800 -409.78688 -409.78688 -1.2481247e-05 0.0010693376 0.0010360152 -0.0021427965 -409.78688 0 788900 -409.78688 -409.78688 -2.0206314e-08 -5.8877955e-08 5.7866455e-08 -5.9607441e-08 -409.78688 0 789000 -409.78688 -409.78688 5.4769524e-09 1.2098829e-08 -3.6047827e-08 4.0379856e-08 -409.78688 0 789080 -409.78688 -409.78688 2.409783e-09 2.6894117e-09 3.4164918e-09 1.1234457e-09 -409.78688 0 Loop time of 45.6095 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786201531 -409.786877555 -409.786877555 Force two-norm initial, final = 0.653054 4.75213e-12 Force max component initial, final = 0.42994 2.90446e-12 Final line search alpha, max atom move = 1 2.90446e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.681 | 42.681 | 42.681 | 0.0 | 93.58 Neigh | 0.66161 | 0.66161 | 0.66161 | 0.0 | 1.45 Comm | 0.63427 | 0.63427 | 0.63427 | 0.0 | 1.39 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.022569 | 0.022569 | 0.022569 | 0.0 | 0.05 Other | | 1.61 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789080 -409.84289 -409.84289 -106.00702 615.83241 -438.9471 -494.90636 -409.84289 0 789100 -409.84368 -409.84368 2.3516473 -0.13430895 21.134304 -13.945053 -409.84368 0 789200 -409.84377 -409.84377 -3.7610417 0.8761405 -10.163805 -1.9954606 -409.84377 0 789300 -409.84378 -409.84378 -0.048896222 -2.0756695 -1.083417 3.0123978 -409.84378 0 789400 -409.84378 -409.84378 0.21508953 0.4300638 0.43318569 -0.2179809 -409.84378 0 789500 -409.84378 -409.84378 -0.11683799 0.21576241 -0.57733421 0.011057846 -409.84378 0 789600 -409.84378 -409.84378 -0.0025193693 -0.007617389 -0.0060552884 0.0061145694 -409.84378 0 789625 -409.84378 -409.84378 0.016380598 0.014204109 0.033126998 0.0018106881 -409.84378 0 Loop time of 25.2275 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 = -409.842888116 -409.84377595 -409.84377595 Force two-norm initial, final = 0.781001 3.07222e-05 Force max component initial, final = 0.52345 2.81614e-05 Final line search alpha, max atom move = 1 2.81614e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.345 | 23.345 | 23.345 | 0.0 | 92.54 Neigh | 0.5686 | 0.5686 | 0.5686 | 0.0 | 2.25 Comm | 0.35958 | 0.35958 | 0.35958 | 0.0 | 1.43 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.07 Other | | 0.9369 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 789625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789625 -409.8993 -409.8993 -105.07521 692.83214 -520.15624 -487.90152 -409.8993 0 789700 -409.9002 -409.9002 -4.1506791 47.012032 -2.9022891 -56.56178 -409.9002 0 789800 -409.90022 -409.90022 -0.066124413 -0.9317053 0.38704105 0.34629101 -409.90022 0 789900 -409.90022 -409.90022 0.32774928 0.67827717 -0.67314764 0.97811832 -409.90022 0 790000 -409.90022 -409.90022 0.27959818 0.33024382 0.29763496 0.21091577 -409.90022 0 790100 -409.90022 -409.90022 0.00012066589 0.00072359959 -0.00046341289 0.00010181097 -409.90022 0 790109 -409.90022 -409.90022 -0.00064185831 -0.0017051599 -0.0011097577 0.00088934261 -409.90022 0 Loop time of 22.5587 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 = -409.899300429 -409.900223907 -409.900223907 Force two-norm initial, final = 0.856509 2.54593e-06 Force max component initial, final = 0.588851 1.44861e-06 Final line search alpha, max atom move = 1 1.44861e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.768 | 20.768 | 20.768 | 0.0 | 92.06 Neigh | 0.58429 | 0.58429 | 0.58429 | 0.0 | 2.59 Comm | 0.2354 | 0.2354 | 0.2354 | 0.0 | 1.04 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.00 Other | | 0.9694 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 790109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790109 -409.94698 -409.94698 -88.569642 727.70717 -583.18207 -410.23403 -409.94698 0 790200 -409.94772 -409.94772 -3.127289 -3.8150251 -0.5829113 -4.9839307 -409.94772 0 790300 -409.94772 -409.94772 -0.19884799 1.6090113 -1.7062508 -0.49930455 -409.94772 0 790400 -409.94772 -409.94772 -0.043537182 -0.030122401 -0.055355513 -0.045133631 -409.94772 0 790500 -409.94772 -409.94772 9.7177719e-05 0.00012808343 7.5131347e-05 8.8318384e-05 -409.94772 0 790558 -409.94772 -409.94772 -8.4550625e-07 -1.4156597e-06 -1.6615721e-07 -9.5470178e-07 -409.94772 0 Loop time of 20.8451 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 = -409.946980516 -409.94772454 -409.94772454 Force two-norm initial, final = 0.873824 1.47023e-09 Force max component initial, final = 0.618443 1.20255e-09 Final line search alpha, max atom move = 1 1.20255e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.284 | 19.284 | 19.284 | 0.0 | 92.51 Neigh | 0.51394 | 0.51394 | 0.51394 | 0.0 | 2.47 Comm | 0.27547 | 0.27547 | 0.27547 | 0.0 | 1.32 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.7709 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 790558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790558 -409.97656 -409.97656 -52.668679 715.771 -623.9473 -249.82974 -409.97656 0 790600 -409.97697 -409.97697 39.243936 14.025999 56.931481 46.774328 -409.97697 0 790700 -409.97699 -409.97699 1.0969319 1.1848728 1.951799 0.15412391 -409.97699 0 790800 -409.97699 -409.97699 0.028709333 -0.2503918 -0.036750252 0.37327005 -409.97699 0 790900 -409.97699 -409.97699 -0.017710075 -0.012882513 -0.018396279 -0.021851434 -409.97699 0 790905 -409.97699 -409.97699 0.012124322 0.044313016 0.026981143 -0.034921192 -409.97699 0 Loop time of 16.1111 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 = -409.97656067 -409.976989176 -409.976989176 Force two-norm initial, final = 0.837692 5.71334e-05 Force max component initial, final = 0.608259 3.76406e-05 Final line search alpha, max atom move = 1 3.76406e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.916 | 14.916 | 14.916 | 0.0 | 92.58 Neigh | 0.40908 | 0.40908 | 0.40908 | 0.0 | 2.54 Comm | 0.25587 | 0.25587 | 0.25587 | 0.0 | 1.59 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.00 Other | | 0.5291 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790905 -409.97877 -409.97877 -3.8269296 652.39338 -644.45965 -19.414519 -409.97877 0 791000 -409.97899 -409.97899 -1.6195322 5.2390402 -6.3525247 -3.745112 -409.97899 0 791100 -409.97899 -409.97899 0.16127022 0.063992523 0.2969249 0.12289326 -409.97899 0 791200 -409.97899 -409.97899 0.04320963 -0.045045047 0.056427136 0.1182468 -409.97899 0 791300 -409.97899 -409.97899 0.0089103099 0.032099729 -0.0067541348 0.0013853355 -409.97899 0 791355 -409.97899 -409.97899 -0.00024907653 4.1304855e-05 -0.0015854991 0.00079696464 -409.97899 0 Loop time of 20.2685 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978772579 -409.97899054 -409.97899054 Force two-norm initial, final = 0.779769 2.61913e-06 Force max component initial, final = 0.55438 1.34777e-06 Final line search alpha, max atom move = 1 1.34777e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.047 | 19.047 | 19.047 | 0.0 | 93.98 Neigh | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.54 Comm | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.44 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.819 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 791355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791355 -409.94611 -409.94611 62.110293 537.63713 -639.26625 287.95999 -409.94611 0 791400 -409.94655 -409.94655 -2.25228 -15.317535 0.22075718 8.3399373 -409.94655 0 791500 -409.94656 -409.94656 -0.6286824 -3.7685759 -0.7791684 2.6616971 -409.94656 0 791600 -409.94656 -409.94656 0.035109257 0.2645445 0.15722324 -0.31643997 -409.94656 0 791700 -409.94656 -409.94656 -0.032395281 -0.018682449 -0.026968993 -0.051534401 -409.94656 0 791800 -409.94656 -409.94656 -0.0049064574 0.0097908211 -0.0070002265 -0.017509967 -409.94656 0 791842 -409.94656 -409.94656 0.0029154313 0.0048514276 0.0030246194 0.00087024702 -409.94656 0 Loop time of 22.3537 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946114689 -409.94656031 -409.94656031 Force two-norm initial, final = 0.755785 7.10835e-06 Force max component initial, final = 0.543223 4.12156e-06 Final line search alpha, max atom move = 1 4.12156e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.88 | 20.88 | 20.88 | 0.0 | 93.41 Neigh | 0.3807 | 0.3807 | 0.3807 | 0.0 | 1.70 Comm | 0.30649 | 0.30649 | 0.30649 | 0.0 | 1.37 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.00 Other | | 0.7856 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791842 -409.87459 -409.87459 130.31296 373.47171 -608.6562 626.12337 -409.87459 0 791900 -409.87592 -409.87592 61.599857 73.848132 97.787953 13.163486 -409.87592 0 792000 -409.87596 -409.87596 2.2806213 -5.5728709 1.6629088 10.751826 -409.87596 0 792100 -409.87596 -409.87596 -0.025734434 -0.010015529 -0.28261316 0.21542539 -409.87596 0 792200 -409.87596 -409.87596 -0.055443988 -0.073397495 -0.033170973 -0.059763495 -409.87596 0 792300 -409.87596 -409.87596 -0.015195556 -0.013934353 -0.0070762673 -0.024576047 -409.87596 0 792400 -409.87596 -409.87596 2.8625165e-06 -2.4171645e-05 3.3422311e-05 -6.6311699e-07 -409.87596 0 792500 -409.87596 -409.87596 8.9635242e-08 5.3896177e-09 1.9729437e-07 6.6221742e-08 -409.87596 0 792600 -409.87596 -409.87596 -4.7929684e-08 -6.8111994e-08 -1.2174089e-08 -6.3502969e-08 -409.87596 0 792667 -409.87596 -409.87596 -5.4785825e-09 -6.6112555e-09 -8.1716558e-09 -1.652836e-09 -409.87596 0 Loop time of 38.0316 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 = -409.87458841 -409.875963731 -409.875963731 Force two-norm initial, final = 0.827686 1.01271e-11 Force max component initial, final = 0.532079 6.94705e-12 Final line search alpha, max atom move = 1 6.94705e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.282 | 35.282 | 35.282 | 0.0 | 92.77 Neigh | 0.68571 | 0.68571 | 0.68571 | 0.0 | 1.80 Comm | 0.56495 | 0.56495 | 0.56495 | 0.0 | 1.49 Output | 0.020851 | 0.020851 | 0.020851 | 0.0 | 0.05 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.00 Other | | 1.477 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792667 -409.76489 -409.76489 207.77231 190.35966 -551.94505 984.90232 -409.76489 0 792700 -409.76773 -409.76773 -94.032742 -100.85519 -20.518856 -160.72418 -409.76773 0 792800 -409.76793 -409.76793 1.7225932 0.78838959 1.9201191 2.4592708 -409.76793 0 792900 -409.76793 -409.76793 0.26173774 0.28631198 1.0379668 -0.53906556 -409.76793 0 793000 -409.76793 -409.76793 -0.34856197 -0.2534026 -0.3163023 -0.475981 -409.76793 0 793100 -409.76793 -409.76793 -0.013528956 0.0099168053 -0.073836714 0.02333304 -409.76793 0 793200 -409.76793 -409.76793 -7.1813922e-06 -0.00027604587 0.00027159495 -1.7093257e-05 -409.76793 0 793300 -409.76793 -409.76793 2.2494699e-07 1.983175e-06 -1.0347083e-06 -2.736257e-07 -409.76793 0 793400 -409.76793 -409.76793 -2.8061531e-07 -2.8214297e-07 -2.8451491e-07 -2.7518804e-07 -409.76793 0 793458 -409.76793 -409.76793 2.3106591e-08 -4.6589838e-08 8.4825723e-08 3.1083888e-08 -409.76793 0 Loop time of 36.4552 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764889136 -409.767930391 -409.767930391 Force two-norm initial, final = 1.01334 9.5609e-11 Force max component initial, final = 0.837049 7.21206e-11 Final line search alpha, max atom move = 1 7.21206e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.935 | 33.935 | 33.935 | 0.0 | 93.09 Neigh | 0.6306 | 0.6306 | 0.6306 | 0.0 | 1.73 Comm | 0.5848 | 0.5848 | 0.5848 | 0.0 | 1.60 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.038542 | 0.038542 | 0.038542 | 0.0 | 0.11 Other | | 1.266 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793458 -409.62239 -409.62239 270.86338 -10.507948 -484.90889 1308.007 -409.62239 0 793500 -409.62725 -409.62725 -14.307833 -57.977945 39.314211 -24.259766 -409.62725 0 793600 -409.62747 -409.62747 2.5936078 8.2171099 1.2605873 -1.696874 -409.62747 0 793700 -409.62747 -409.62747 2.3776056 -0.93662281 2.5444562 5.5249834 -409.62747 0 793800 -409.62747 -409.62747 -0.55906209 -0.21368268 -1.0886122 -0.37489134 -409.62747 0 793900 -409.62747 -409.62747 -0.20388542 -0.52317129 0.044489246 -0.13297423 -409.62747 0 794000 -409.62747 -409.62747 -0.027914647 -0.040444321 -0.033746206 -0.0095534149 -409.62747 0 794100 -409.62747 -409.62747 -0.00039137521 0.00025151859 -0.00045547559 -0.00097016863 -409.62747 0 794116 -409.62747 -409.62747 -0.0016318713 -0.0035056004 -0.0011985304 -0.00019148316 -409.62747 0 Loop time of 30.4888 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 = -409.622385285 -409.627468414 -409.627468414 Force two-norm initial, final = 1.24269 3.16905e-06 Force max component initial, final = 1.11182 2.98059e-06 Final line search alpha, max atom move = 1 2.98059e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.167 | 28.167 | 28.167 | 0.0 | 92.38 Neigh | 0.7283 | 0.7283 | 0.7283 | 0.0 | 2.39 Comm | 0.56017 | 0.56017 | 0.56017 | 0.0 | 1.84 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.00 Other | | 1.032 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 794116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794116 -409.45572 -409.45572 322.76722 -188.51929 -409.49382 1566.3148 -409.45572 0 794200 -409.46267 -409.46267 -1.7310727 -1.7976067 -2.1296183 -1.265993 -409.46267 0 794300 -409.46271 -409.46271 1.5762018 -1.5169528 4.3471344 1.8984238 -409.46271 0 794400 -409.46272 -409.46272 0.35142453 1.5278673 -1.3149063 0.84131256 -409.46272 0 794500 -409.46272 -409.46272 -1.3372193 -2.0015805 0.050966168 -2.0610435 -409.46272 0 794600 -409.46272 -409.46272 -0.096123363 -0.21588896 -0.044453666 -0.028027464 -409.46272 0 794700 -409.46272 -409.46272 -0.0064556754 -0.0003118764 -0.0079465262 -0.011108624 -409.46272 0 794800 -409.46272 -409.46272 -0.0004963026 -3.8935544e-06 -0.00047595153 -0.0010090627 -409.46272 0 794900 -409.46272 -409.46272 -9.4397024e-08 8.1397142e-07 -9.9497652e-07 -1.0218598e-07 -409.46272 0 795000 -409.46272 -409.46272 -9.9422486e-09 -8.8018267e-10 -3.5131973e-08 6.1854099e-09 -409.46272 0 795046 -409.46272 -409.46272 -1.2776474e-08 2.2503925e-09 -2.0467355e-08 -2.0112461e-08 -409.46272 0 Loop time of 42.7145 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.455717077 -409.462716178 -409.462716178 Force two-norm initial, final = 1.45418 3.05317e-11 Force max component initial, final = 1.33166 1.74074e-11 Final line search alpha, max atom move = 1 1.74074e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.895 | 39.895 | 39.895 | 0.0 | 93.40 Neigh | 0.71186 | 0.71186 | 0.71186 | 0.0 | 1.67 Comm | 0.54746 | 0.54746 | 0.54746 | 0.0 | 1.28 Output | 0.020786 | 0.020786 | 0.020786 | 0.0 | 0.05 Modify | 0.018395 | 0.018395 | 0.018395 | 0.0 | 0.04 Other | | 1.521 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 795046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795046 -409.27501 -409.27501 354.37896 -340.99273 -335.2558 1739.3854 -409.27501 0 795100 -409.28297 -409.28297 -62.592233 48.807066 -149.09047 -87.493294 -409.28297 0 795200 -409.28332 -409.28332 -4.7565916 -6.9638353 5.910653 -13.216593 -409.28332 0 795300 -409.28332 -409.28332 -0.12611088 -0.19249126 -0.54167455 0.35583317 -409.28332 0 795400 -409.28332 -409.28332 -0.061905619 -0.086015056 -0.11944988 0.019748074 -409.28332 0 795500 -409.28332 -409.28332 -0.0086744805 -0.0011020933 -0.01412081 -0.010800539 -409.28332 0 795600 -409.28332 -409.28332 -0.0001022809 -0.0011545325 -0.00068817865 0.0015358685 -409.28332 0 795693 -409.28332 -409.28332 -2.2595905e-06 3.7996012e-06 1.0228228e-05 -2.08066e-05 -409.28332 0 Loop time of 30.5202 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 = -409.275008307 -409.283324875 -409.283324875 Force two-norm initial, final = 1.60888 3.4057e-08 Force max component initial, final = 1.47919 1.76896e-08 Final line search alpha, max atom move = 1 1.76896e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.621 | 27.621 | 27.621 | 0.0 | 90.50 Neigh | 1.2331 | 1.2331 | 1.2331 | 0.0 | 4.04 Comm | 0.45908 | 0.45908 | 0.45908 | 0.0 | 1.50 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.00 Other | | 1.205 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 109 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 : 795693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795693 -409.09008 -409.09008 368.25816 -450.56682 -267.15887 1822.5002 -409.09008 0 795700 -409.09616 -409.09616 235.20344 -23.836185 -129.12976 858.57626 -409.09616 0 795800 -409.09886 -409.09886 4.8660662 3.6594602 5.6393613 5.2993771 -409.09886 0 795900 -409.0989 -409.0989 -1.8256747 5.2819737 -9.9267881 -0.83220968 -409.0989 0 796000 -409.0989 -409.0989 0.65669064 1.0332092 0.41372209 0.52314059 -409.0989 0 796100 -409.0989 -409.0989 -0.0015334683 0.43891304 -0.30929344 -0.13422 -409.0989 0 796200 -409.0989 -409.0989 -0.013504006 -0.015819983 -0.013551309 -0.011140725 -409.0989 0 796300 -409.0989 -409.0989 -3.5807044e-05 0.00011904666 5.5073274e-06 -0.00023197512 -409.0989 0 796400 -409.0989 -409.0989 -1.5993458e-06 -1.6287424e-06 -1.5382594e-06 -1.6310356e-06 -409.0989 0 796500 -409.0989 -409.0989 1.0876199e-08 2.3823548e-08 -9.0977587e-09 1.7902808e-08 -409.0989 0 796588 -409.0989 -409.0989 -2.9873842e-12 -8.6197196e-09 -9.7428151e-10 9.585039e-09 -409.0989 0 Loop time of 41.3195 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 = -409.09008334 -409.098901453 -409.098901453 Force two-norm initial, final = 1.68951 1.29296e-11 Force max component initial, final = 1.55032 8.15163e-12 Final line search alpha, max atom move = 1 8.15163e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.491 | 38.491 | 38.491 | 0.0 | 93.15 Neigh | 0.77974 | 0.77974 | 0.77974 | 0.0 | 1.89 Comm | 0.51259 | 0.51259 | 0.51259 | 0.0 | 1.24 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.05 Other | | 1.513 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 796588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796588 -408.90955 -408.90955 362.18216 -516.93584 -210.62456 1814.1069 -408.90955 0 796600 -408.91633 -408.91633 58.822058 -55.778419 494.71291 -262.46831 -408.91633 0 796700 -408.91804 -408.91804 -6.3275104 -5.9427702 20.163712 -33.203473 -408.91804 0 796800 -408.91805 -408.91805 -1.4967492 -1.4460187 1.6469586 -4.6911875 -408.91805 0 796900 -408.91805 -408.91805 0.13128661 -1.6878466 0.042671561 2.0390348 -408.91805 0 797000 -408.91805 -408.91805 -0.013752307 -0.0088622794 0.043343971 -0.075738612 -408.91805 0 797100 -408.91805 -408.91805 8.1656774e-06 -0.00026012501 6.8290653e-05 0.00021633139 -408.91805 0 797184 -408.91805 -408.91805 3.3647268e-08 -2.4673287e-07 -3.4902884e-07 6.9670352e-07 -408.91805 0 Loop time of 27.9627 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 = -408.909546797 -408.918048773 -408.918048773 Force two-norm initial, final = 1.68935 8.32176e-10 Force max component initial, final = 1.54366 5.92714e-10 Final line search alpha, max atom move = 1 5.92714e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 91.54 Neigh | 0.91208 | 0.91208 | 0.91208 | 0.0 | 3.26 Comm | 0.4092 | 0.4092 | 0.4092 | 0.0 | 1.46 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.08 Other | | 1.023 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 797184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797184 -408.90357 -408.90357 29.676013 -2.1084614 -52.252694 143.38919 -408.90357 0 797200 -408.90361 -408.90361 26.539647 11.136805 1.2890476 67.193088 -408.90361 0 797300 -408.90362 -408.90362 0.19034923 0.13847821 0.21579971 0.21676977 -408.90362 0 797400 -408.90362 -408.90362 0.069327485 0.069691325 0.10560765 0.032683477 -408.90362 0 797500 -408.90362 -408.90362 0.0072503863 0.0093042461 0.0066015795 0.0058453335 -408.90362 0 797600 -408.90362 -408.90362 -2.6104688e-05 -0.00019020419 -9.0999657e-06 0.00012099009 -408.90362 0 797700 -408.90362 -408.90362 -1.9694759e-06 2.7362636e-05 -0.00011625599 8.2984928e-05 -408.90362 0 797800 -408.90362 -408.90362 2.6484082e-07 1.1692295e-06 5.0813225e-07 -8.8283931e-07 -408.90362 0 797835 -408.90362 -408.90362 6.0548696e-08 1.9760246e-07 -9.250186e-09 -6.7061864e-09 -408.90362 0 Loop time of 29.6036 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.903565988 -408.903619468 -408.903619468 Force two-norm initial, final = 0.135424 1.72176e-10 Force max component initial, final = 0.122052 1.68202e-10 Final line search alpha, max atom move = 1 1.68202e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.962 | 27.962 | 27.962 | 0.0 | 94.45 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.57 Comm | 0.45609 | 0.45609 | 0.45609 | 0.0 | 1.54 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.00 Other | | 1.014 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797835 -408.72447 -408.72447 347.32993 -535.23725 -170.25438 1747.4814 -408.72447 0 797900 -408.73195 -408.73195 22.435798 -30.256466 58.880394 38.683466 -408.73195 0 798000 -408.73214 -408.73214 2.5217956 -0.32421579 2.5514397 5.3381628 -408.73214 0 798100 -408.73214 -408.73214 -0.76059522 1.2893831 -2.5941287 -0.97703998 -408.73214 0 798200 -408.73214 -408.73214 -0.026286608 -0.0064387246 -0.0096960976 -0.062725001 -408.73214 0 798300 -408.73214 -408.73214 -3.3610722e-07 8.2481229e-05 0.00058879622 -0.00067228577 -408.73214 0 798400 -408.73214 -408.73214 3.4611663e-05 4.2813527e-05 2.3922272e-05 3.7099192e-05 -408.73214 0 798500 -408.73214 -408.73214 -1.514585e-07 -1.3094715e-07 -2.4530516e-07 -7.8123196e-08 -408.73214 0 798521 -408.73214 -408.73214 -3.422557e-08 -3.8390612e-08 -1.1163329e-08 -5.312277e-08 -408.73214 0 Loop time of 32.4319 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 = -408.724471684 -408.732138289 -408.732138289 Force two-norm initial, final = 1.63212 6.96393e-11 Force max component initial, final = 1.48748 4.52109e-11 Final line search alpha, max atom move = 1 4.52109e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.341 | 29.341 | 29.341 | 0.0 | 90.47 Neigh | 1.3199 | 1.3199 | 1.3199 | 0.0 | 4.07 Comm | 0.56539 | 0.56539 | 0.56539 | 0.0 | 1.74 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.00 Other | | 1.204 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798521 -408.57091 -408.57091 315.09872 -521.05597 -129.89069 1596.2428 -408.57091 0 798600 -408.57712 -408.57712 24.190246 30.491521 46.074055 -3.9948396 -408.57712 0 798700 -408.57718 -408.57718 -4.5228021 -7.2921689 -7.330817 1.0545796 -408.57718 0 798800 -408.57718 -408.57718 -0.062209208 0.88585977 -1.1968948 0.1244074 -408.57718 0 798900 -408.57718 -408.57718 -0.40298533 -0.079953 -0.89695943 -0.23204357 -408.57718 0 799000 -408.57718 -408.57718 -0.00011731387 0.012122171 0.0010617666 -0.013535879 -408.57718 0 799083 -408.57718 -408.57718 0.0024954283 0.0051270852 0.0016860534 0.00067314639 -408.57718 0 Loop time of 26.7332 on 1 procs for 562 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 = -408.570906422 -408.577179673 -408.577179673 Force two-norm initial, final = 1.49627 4.95524e-06 Force max component initial, final = 1.35918 4.36785e-06 Final line search alpha, max atom move = 1 4.36785e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.684 | 24.684 | 24.684 | 0.0 | 92.34 Neigh | 0.80631 | 0.80631 | 0.80631 | 0.0 | 3.02 Comm | 0.43059 | 0.43059 | 0.43059 | 0.0 | 1.61 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.00 Other | | 0.8102 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 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 : 799083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799083 -408.43796 -408.43796 273.95601 -476.4033 -98.25219 1396.5235 -408.43796 0 799100 -408.442 -408.442 22.763515 290.95785 51.635296 -274.3026 -408.442 0 799200 -408.44268 -408.44268 -0.44897134 0.81406504 -3.2455018 1.0845227 -408.44268 0 799300 -408.44269 -408.44269 -0.80933844 -1.9675317 1.3861776 -1.8466612 -408.44269 0 799400 -408.44269 -408.44269 -0.1484083 -0.16697681 -0.047563018 -0.23068507 -408.44269 0 799500 -408.44269 -408.44269 0.27052343 0.7784964 0.36163761 -0.32856371 -408.44269 0 799566 -408.44269 -408.44269 0.01529384 0.012567374 -0.03309761 0.066411755 -408.44269 0 Loop time of 22.2561 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 = -408.437955154 -408.442686787 -408.442686787 Force two-norm initial, final = 1.31296 7.11128e-05 Force max component initial, final = 1.18947 5.65589e-05 Final line search alpha, max atom move = 1 5.65589e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.495 | 20.495 | 20.495 | 0.0 | 92.09 Neigh | 0.59356 | 0.59356 | 0.59356 | 0.0 | 2.67 Comm | 0.25557 | 0.25557 | 0.25557 | 0.0 | 1.15 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.9105 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 52 Dangerous builds = 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 : 799566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799566 -408.32825 -408.32825 225.8875 -409.5888 -72.591604 1159.8429 -408.32825 0 799600 -408.33131 -408.33131 32.449567 56.445087 6.5072446 34.396369 -408.33131 0 799700 -408.33148 -408.33148 8.4298516 -8.0867777 24.124163 9.2521694 -408.33148 0 799800 -408.33149 -408.33149 0.41099532 1.3905793 -0.42823269 0.27063935 -408.33149 0 799900 -408.33149 -408.33149 0.0021658958 0.01937295 -0.013067183 0.00019192019 -408.33149 0 799969 -408.33149 -408.33149 0.034614855 0.056217032 0.061251352 -0.01362382 -408.33149 0 Loop time of 18.8759 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 = -408.328249462 -408.331487192 -408.331487192 Force two-norm initial, final = 1.09348 7.22136e-05 Force max component initial, final = 0.988144 5.21925e-05 Final line search alpha, max atom move = 1 5.21925e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.269 | 17.269 | 17.269 | 0.0 | 91.49 Neigh | 0.71759 | 0.71759 | 0.71759 | 0.0 | 3.80 Comm | 0.26917 | 0.26917 | 0.26917 | 0.0 | 1.43 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.00 Other | | 0.6187 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799969 -408.24356 -408.24356 175.24748 -324.30961 -49.685232 899.73728 -408.24356 0 800000 -408.24537 -408.24537 -30.059664 -23.418092 17.310886 -84.071786 -408.24537 0 800100 -408.2455 -408.2455 -4.4084276 -6.000179 -3.2575204 -3.9675834 -408.2455 0 800200 -408.2455 -408.2455 -0.55166878 -0.0052120991 -0.45349246 -1.1963018 -408.2455 0 800300 -408.2455 -408.2455 -0.28298358 -0.20939847 -0.41087527 -0.22867698 -408.2455 0 800400 -408.2455 -408.2455 -0.010719674 0.0029165701 0.0029813159 -0.038056908 -408.2455 0 800500 -408.2455 -408.2455 -0.00022528597 -0.0014294534 -1.8162003e-05 0.00077175748 -408.2455 0 800600 -408.2455 -408.2455 8.213907e-07 6.5415275e-05 -7.0640605e-05 7.6895019e-06 -408.2455 0 800640 -408.2455 -408.2455 -3.0269153e-06 -3.532814e-06 -2.2269839e-06 -3.320948e-06 -408.2455 0 Loop time of 31.1879 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 = -408.243559683 -408.245499853 -408.245499853 Force two-norm initial, final = 0.849626 9.01532e-09 Force max component initial, final = 0.766714 3.01136e-09 Final line search alpha, max atom move = 1 3.01136e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.811 | 28.811 | 28.811 | 0.0 | 92.38 Neigh | 0.73944 | 0.73944 | 0.73944 | 0.0 | 2.37 Comm | 0.35003 | 0.35003 | 0.35003 | 0.0 | 1.12 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.07 Other | | 1.265 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 64 Dangerous builds = 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 : 800640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800640 -408.18505 -408.18505 119.155 -231.04265 -33.004032 621.51167 -408.18505 0 800700 -408.18596 -408.18596 4.0045412 2.3478239 4.7174383 4.9483614 -408.18596 0 800800 -408.18598 -408.18598 1.4191946 1.5933146 0.467736 2.1965333 -408.18598 0 800900 -408.18598 -408.18598 -0.06808857 -0.01428791 -0.14000638 -0.049971417 -408.18598 0 801000 -408.18598 -408.18598 0.26734561 0.33950507 0.17511408 0.28741767 -408.18598 0 801100 -408.18598 -408.18598 -0.0021605943 -0.004150214 -0.0042286151 0.0018970461 -408.18598 0 801200 -408.18598 -408.18598 -0.0043760379 -0.0030192413 -0.0020301838 -0.0080786886 -408.18598 0 801300 -408.18598 -408.18598 -0.0010910656 0.0014890392 0.00044328626 -0.0052055223 -408.18598 0 801400 -408.18598 -408.18598 -2.2120773e-07 -2.4922236e-05 2.5677775e-05 -1.419162e-06 -408.18598 0 801445 -408.18598 -408.18598 9.0041346e-07 5.8498561e-07 8.1384341e-07 1.3024114e-06 -408.18598 0 Loop time of 36.9115 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 = -408.185045807 -408.185980219 -408.185980219 Force two-norm initial, final = 0.588981 1.4133e-09 Force max component initial, final = 0.529716 1.11e-09 Final line search alpha, max atom move = 1 1.11e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.306 | 34.306 | 34.306 | 0.0 | 92.94 Neigh | 0.57679 | 0.57679 | 0.57679 | 0.0 | 1.56 Comm | 0.48337 | 0.48337 | 0.48337 | 0.0 | 1.31 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0018542 | 0.0018542 | 0.0018542 | 0.0 | 0.01 Other | | 1.543 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 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 : 801445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801445 -408.15341 -408.15341 64.914876 -124.53214 -17.807585 337.08436 -408.15341 0 801500 -408.15369 -408.15369 -3.0759641 10.988107 -11.767464 -8.4485351 -408.15369 0 801600 -408.15369 -408.15369 0.7540403 0.73701329 -0.13427906 1.6593867 -408.15369 0 801700 -408.1537 -408.1537 -0.41236957 -0.67292727 -0.98503846 0.42085701 -408.1537 0 801800 -408.1537 -408.1537 0.96936198 0.85149321 0.93386526 1.1227275 -408.1537 0 801900 -408.1537 -408.1537 -0.021949 -0.013173534 -0.048273318 -0.004400148 -408.1537 0 802000 -408.1537 -408.1537 0.0052812144 0.0041106226 0.019599502 -0.0078664818 -408.1537 0 802100 -408.1537 -408.1537 0.0052228476 0.011570481 0.014816136 -0.010718073 -408.1537 0 802200 -408.1537 -408.1537 -0.0011985553 0.00093754321 -0.0022917308 -0.0022414783 -408.1537 0 802300 -408.1537 -408.1537 0.002019592 0.0022622332 0.0040504317 -0.00025388886 -408.1537 0 802400 -408.1537 -408.1537 -0.00056301312 -0.0017939191 -0.00030775953 0.0004126393 -408.1537 0 802500 -408.1537 -408.1537 -0.00019814854 -0.0022903774 0.0031398443 -0.0014439125 -408.1537 0 802532 -408.1537 -408.1537 -1.1292474e-06 0.00013114545 0.00013993632 -0.0002744695 -408.1537 0 Loop time of 49.3816 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.153409624 -408.153695061 -408.153695061 Force two-norm initial, final = 0.319636 2.90241e-07 Force max component initial, final = 0.287333 2.33954e-07 Final line search alpha, max atom move = 1 2.33954e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.797 | 46.797 | 46.797 | 0.0 | 94.77 Neigh | 0.23901 | 0.23901 | 0.23901 | 0.0 | 0.48 Comm | 0.56612 | 0.56612 | 0.56612 | 0.0 | 1.15 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0024915 | 0.0024915 | 0.0024915 | 0.0 | 0.01 Other | | 1.776 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 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 : 802532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802532 -408.14899 -408.14899 8.8292882 -17.564981 -4.0699789 48.122824 -408.14899 0 802600 -408.14901 -408.14901 -1.0002881 -0.16070269 -2.0835311 -0.75663036 -408.14901 0 802700 -408.14901 -408.14901 -0.48406779 1.1670696 -1.8901487 -0.7291243 -408.14901 0 802800 -408.14901 -408.14901 -0.32845697 -0.3649863 -0.64178227 0.021397646 -408.14901 0 802900 -408.14901 -408.14901 -0.078527448 -0.0043455804 -0.24835849 0.017121727 -408.14901 0 803000 -408.14901 -408.14901 -0.0016373843 -0.0014153234 -0.0032056511 -0.00029117856 -408.14901 0 803100 -408.14901 -408.14901 8.301599e-06 -0.00010343508 1.4909704e-06 0.00012684891 -408.14901 0 803200 -408.14901 -408.14901 3.8822221e-07 -2.6981326e-07 6.6881991e-07 7.6565998e-07 -408.14901 0 803280 -408.14901 -408.14901 1.3447055e-08 1.966739e-07 -1.5539374e-07 -9.3899109e-10 -408.14901 0 Loop time of 33.8182 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.148987909 -408.149009203 -408.149009203 Force two-norm initial, final = 0.0501865 2.66866e-10 Force max component initial, final = 0.0410229 1.6766e-10 Final line search alpha, max atom move = 1 1.6766e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.962 | 31.962 | 31.962 | 0.0 | 94.51 Neigh | 0.069071 | 0.069071 | 0.069071 | 0.0 | 0.20 Comm | 0.33772 | 0.33772 | 0.33772 | 0.0 | 1.00 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.00 Other | | 1.448 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 6 Dangerous builds = 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 : 803280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803280 -408.17184 -408.17184 -44.203349 92.272306 10.837295 -235.71965 -408.17184 0 803300 -408.17196 -408.17196 -17.736731 -10.125978 -1.8194258 -41.26479 -408.17196 0 803400 -408.17199 -408.17199 0.65700733 0.84530092 0.7548799 0.37084118 -408.17199 0 803500 -408.17199 -408.17199 -0.032869195 1.0246161 -1.3106658 0.18744207 -408.17199 0 803600 -408.17199 -408.17199 0.30446005 -0.076038989 0.79922317 0.19019596 -408.17199 0 803700 -408.17199 -408.17199 0.041870802 0.079708 0.099456007 -0.053551603 -408.17199 0 803800 -408.17199 -408.17199 0.00040440184 0.00052269016 0.00024665955 0.0004438558 -408.17199 0 803900 -408.17199 -408.17199 2.9891257e-05 2.6501107e-05 -4.0866423e-05 0.00010403909 -408.17199 0 803938 -408.17199 -408.17199 5.0711321e-07 1.6179159e-08 1.1287642e-06 3.7639625e-07 -408.17199 0 Loop time of 30.0828 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 = -408.171835632 -408.171986197 -408.171986197 Force two-norm initial, final = 0.225465 3.04157e-09 Force max component initial, final = 0.200944 9.62208e-10 Final line search alpha, max atom move = 1 9.62208e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.239 | 28.239 | 28.239 | 0.0 | 93.87 Neigh | 0.34513 | 0.34513 | 0.34513 | 0.0 | 1.15 Comm | 0.30307 | 0.30307 | 0.30307 | 0.0 | 1.01 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.07 Other | | 1.174 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 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 : 803938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803938 -408.2217 -408.2217 -99.894366 190.97468 24.210311 -514.86809 -408.2217 0 804000 -408.22233 -408.22233 8.2623064 3.8741578 22.000298 -1.0875364 -408.22233 0 804100 -408.22236 -408.22236 -4.7684637 -1.4258858 -4.6379146 -8.2415906 -408.22236 0 804200 -408.22236 -408.22236 1.820654 3.4070809 1.2218388 0.83304246 -408.22236 0 804300 -408.22236 -408.22236 -0.50938186 -0.55128029 -0.50281117 -0.47405411 -408.22236 0 804400 -408.22236 -408.22236 0.033100094 0.0076750368 0.045299278 0.046325966 -408.22236 0 804500 -408.22236 -408.22236 -0.0024851717 -0.0029941266 0.0026456099 -0.0071069984 -408.22236 0 804600 -408.22236 -408.22236 5.3341282e-05 3.242348e-05 0.00013530007 -7.699699e-06 -408.22236 0 804639 -408.22236 -408.22236 -4.4231362e-05 -0.00010821064 -1.9197453e-05 -5.2859938e-06 -408.22236 0 Loop time of 32.4324 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.221698809 -408.222361048 -408.222361048 Force two-norm initial, final = 0.487625 1.12577e-07 Force max component initial, final = 0.43889 9.22265e-08 Final line search alpha, max atom move = 1 9.22265e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.053 | 30.053 | 30.053 | 0.0 | 92.67 Neigh | 0.71408 | 0.71408 | 0.71408 | 0.0 | 2.20 Comm | 0.44691 | 0.44691 | 0.44691 | 0.0 | 1.38 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.07 Other | | 1.196 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 62 Dangerous builds = 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 : 804639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804639 -408.29799 -408.29799 -150.69721 286.1915 40.884621 -779.16774 -408.29799 0 804700 -408.29943 -408.29943 24.308697 -15.485559 57.854508 30.557142 -408.29943 0 804800 -408.29951 -408.29951 0.48139971 5.9404823 3.1549372 -7.6512204 -408.29951 0 804900 -408.29952 -408.29952 -1.5521003 -1.1987798 -2.7499338 -0.70758742 -408.29952 0 805000 -408.29952 -408.29952 0.072961189 -0.53455267 1.4021966 -0.64876039 -408.29952 0 805100 -408.29952 -408.29952 0.035509582 0.037388939 0.038511984 0.030627823 -408.29952 0 805200 -408.29952 -408.29952 0.00027200272 0.00027510628 0.00082756888 -0.00028666699 -408.29952 0 805300 -408.29952 -408.29952 -4.2382867e-06 4.5971728e-05 1.3020623e-05 -7.1707211e-05 -408.29952 0 805400 -408.29952 -408.29952 3.9829494e-07 -1.7149626e-06 3.6652811e-06 -7.5543371e-07 -408.29952 0 805425 -408.29952 -408.29952 -2.6831276e-09 3.2485231e-11 2.0733867e-10 -8.2892067e-09 -408.29952 0 Loop time of 36.3604 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 = -408.297993413 -408.299515758 -408.299515758 Force two-norm initial, final = 0.737056 2.45009e-11 Force max component initial, final = 0.664118 7.06565e-12 Final line search alpha, max atom move = 1 7.06565e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.721 | 33.721 | 33.721 | 0.0 | 92.74 Neigh | 0.81463 | 0.81463 | 0.81463 | 0.0 | 2.24 Comm | 0.43225 | 0.43225 | 0.43225 | 0.0 | 1.19 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.00 Other | | 1.39 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 76 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 : 805425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805425 -408.39974 -408.39974 -202.76548 362.00981 58.513022 -1028.8193 -408.39974 0 805500 -408.40235 -408.40235 39.13658 91.968819 22.8532 2.5877217 -408.40235 0 805600 -408.40242 -408.40242 -1.2205184 -3.3606108 3.8323172 -4.1332616 -408.40242 0 805700 -408.40242 -408.40242 0.95175803 -1.6537937 1.4673194 3.0417484 -408.40242 0 805800 -408.40242 -408.40242 -1.3053724 -1.777523 -1.0936948 -1.0448993 -408.40242 0 805900 -408.40242 -408.40242 0.041605698 0.059956941 0.056517772 0.0083423803 -408.40242 0 806000 -408.40242 -408.40242 0.0023568632 0.011919785 -0.013118762 0.0082695663 -408.40242 0 806100 -408.40242 -408.40242 0.00035375556 0.00029151368 0.00092993534 -0.00016018234 -408.40242 0 806200 -408.40242 -408.40242 -2.7854868e-07 1.9573478e-05 1.7530214e-05 -3.7939338e-05 -408.40242 0 806300 -408.40242 -408.40242 -6.6952549e-09 1.0802312e-10 -7.9824427e-09 -1.2211345e-08 -408.40242 0 806394 -408.40242 -408.40242 -2.7183606e-10 1.4274876e-09 -1.6324192e-09 -6.1057654e-10 -408.40242 0 Loop time of 44.737 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.399735599 -408.402418088 -408.402418088 Force two-norm initial, final = 0.968803 4.94725e-12 Force max component initial, final = 0.876768 1.65547e-12 Final line search alpha, max atom move = 1 1.65547e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 92.88 Neigh | 0.91646 | 0.91646 | 0.91646 | 0.0 | 2.05 Comm | 0.68919 | 0.68919 | 0.68919 | 0.0 | 1.54 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.01 Other | | 1.578 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806394 -408.52535 -408.52535 -249.20682 424.68782 80.193187 -1252.5015 -408.52535 0 806400 -408.52805 -408.52805 -90.603392 -148.86832 -195.82903 72.88718 -408.52805 0 806500 -408.52937 -408.52937 7.2419386 -2.4333034 14.223564 9.9355554 -408.52937 0 806600 -408.5294 -408.5294 -0.54104349 4.3362993 -4.3798161 -1.5796137 -408.5294 0 806700 -408.5294 -408.5294 1.6914922 0.70990803 3.047707 1.3168616 -408.5294 0 806800 -408.5294 -408.5294 -0.013148265 0.012055478 -0.02683393 -0.024666344 -408.5294 0 806900 -408.5294 -408.5294 -0.0015002949 -0.0026402548 0.0010802806 -0.0029409104 -408.5294 0 807000 -408.5294 -408.5294 3.3277583e-06 -1.5110993e-05 -0.00012432768 0.00014942195 -408.5294 0 807100 -408.5294 -408.5294 -4.3548974e-08 3.2170466e-07 2.1740752e-07 -6.697591e-07 -408.5294 0 807200 -408.5294 -408.5294 -1.2410398e-08 -1.075585e-08 -1.7035154e-08 -9.440191e-09 -408.5294 0 807272 -408.5294 -408.5294 6.6545045e-09 1.671929e-08 6.4068117e-09 -3.1625883e-09 -408.5294 0 Loop time of 40.8702 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.525351971 -408.529398507 -408.529398507 Force two-norm initial, final = 1.17566 1.56572e-11 Force max component initial, final = 1.06717 1.42393e-11 Final line search alpha, max atom move = 1 1.42393e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.561 | 37.561 | 37.561 | 0.0 | 91.90 Neigh | 1.2073 | 1.2073 | 1.2073 | 0.0 | 2.95 Comm | 0.49018 | 0.49018 | 0.49018 | 0.0 | 1.20 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.05 Other | | 1.589 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 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 : 807272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807272 -408.67252 -408.67252 -285.02816 473.51906 109.80562 -1438.4092 -408.67252 0 807300 -408.67726 -408.67726 13.065571 -124.35557 107.60611 55.946167 -408.67726 0 807400 -408.67797 -408.67797 -6.6989103 14.937376 5.6896075 -40.723714 -408.67797 0 807500 -408.678 -408.678 1.5015514 -0.42240952 3.9830658 0.94399778 -408.678 0 807600 -408.678 -408.678 -0.58497631 -2.158753 1.7016539 -1.2978298 -408.678 0 807700 -408.678 -408.678 0.017911775 0.0045553145 -0.018662391 0.067842402 -408.678 0 807800 -408.678 -408.678 0.012145842 0.012419052 0.0079871953 0.01603128 -408.678 0 807900 -408.678 -408.678 7.2277187e-05 0.00019442488 -0.00016032536 0.00018273204 -408.678 0 808000 -408.678 -408.678 -4.0703807e-05 -5.2550352e-05 -3.0521657e-05 -3.9039411e-05 -408.678 0 808100 -408.678 -408.678 -3.3417162e-08 -7.8314589e-08 -1.6411049e-08 -5.5258467e-09 -408.678 0 808110 -408.678 -408.678 -3.3881162e-09 7.8182443e-11 -6.6195744e-09 -3.6229568e-09 -408.678 0 Loop time of 38.9961 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 = -408.672520709 -408.677997697 -408.677997697 Force two-norm initial, final = 1.34802 9.18474e-12 Force max component initial, final = 1.22525 5.63738e-12 Final line search alpha, max atom move = 1 5.63738e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.926 | 35.926 | 35.926 | 0.0 | 92.13 Neigh | 1.1727 | 1.1727 | 1.1727 | 0.0 | 3.01 Comm | 0.55889 | 0.55889 | 0.55889 | 0.0 | 1.43 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0018818 | 0.0018818 | 0.0018818 | 0.0 | 0.00 Other | | 1.336 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 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 : 808110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808110 -408.8378 -408.8378 -315.86882 494.68221 144.4865 -1586.7752 -408.8378 0 808200 -408.84452 -408.84452 -11.042293 9.5353012 3.4156468 -46.077826 -408.84452 0 808300 -408.84463 -408.84463 0.63559646 0.71649237 2.872384 -1.682087 -408.84463 0 808400 -408.84463 -408.84463 2.5965573 -1.3785591 0.90862991 8.2596012 -408.84463 0 808500 -408.84463 -408.84463 0.2324887 0.27416038 -0.64848415 1.0717899 -408.84463 0 808600 -408.84463 -408.84463 0.0018459356 -0.011297155 0.01139657 0.0054383919 -408.84463 0 808679 -408.84463 -408.84463 -0.0010044296 -7.3499077e-06 -0.0016634656 -0.0013424732 -408.84463 0 Loop time of 27.0682 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.837802296 -408.844634966 -408.844634966 Force two-norm initial, final = 1.48213 2.51437e-06 Force max component initial, final = 1.35125 1.4162e-06 Final line search alpha, max atom move = 1 1.4162e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.456 | 24.456 | 24.456 | 0.0 | 90.35 Neigh | 1.2741 | 1.2741 | 1.2741 | 0.0 | 4.71 Comm | 0.32572 | 0.32572 | 0.32572 | 0.0 | 1.20 Output | 0.02064 | 0.02064 | 0.02064 | 0.0 | 0.08 Modify | 0.042108 | 0.042108 | 0.042108 | 0.0 | 0.16 Other | | 0.9497 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 114 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808679 -409.0165 -409.0165 -336.37006 486.15838 187.20965 -1682.4782 -409.0165 0 808700 -409.02325 -409.02325 87.619773 246.08202 234.68841 -217.91111 -409.02325 0 808800 -409.02433 -409.02433 -0.62601292 -19.421928 35.233513 -17.689623 -409.02433 0 808900 -409.0244 -409.0244 0.50779939 5.5065441 3.0433173 -7.0264632 -409.0244 0 809000 -409.0244 -409.0244 -1.1312056 -4.3609779 2.3160717 -1.3487105 -409.0244 0 809100 -409.0244 -409.0244 -0.78691859 -3.1207609 1.1070952 -0.34709004 -409.0244 0 809200 -409.0244 -409.0244 -0.0003643006 -0.022836589 0.0054794722 0.016264215 -409.0244 0 809300 -409.0244 -409.0244 0.039473019 0.094119822 0.083221456 -0.058922222 -409.0244 0 809400 -409.0244 -409.0244 -0.00019270417 -0.00018239809 -0.00022810347 -0.00016761096 -409.0244 0 809500 -409.0244 -409.0244 -3.7796526e-09 1.7322017e-07 -2.6192574e-07 7.7366608e-08 -409.0244 0 809600 -409.0244 -409.0244 -1.9410483e-09 3.4578915e-09 -1.1763538e-08 2.4825018e-09 -409.0244 0 809659 -409.0244 -409.0244 -1.3799309e-08 -2.0474548e-08 -2.9026842e-09 -1.8020695e-08 -409.0244 0 Loop time of 45.6883 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.01650285 -409.02440414 -409.02440414 Force two-norm initial, final = 1.56591 2.35258e-11 Force max component initial, final = 1.4323 1.74201e-11 Final line search alpha, max atom move = 1 1.74201e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.172 | 42.172 | 42.172 | 0.0 | 92.30 Neigh | 1.3167 | 1.3167 | 1.3167 | 0.0 | 2.88 Comm | 0.58285 | 0.58285 | 0.58285 | 0.0 | 1.28 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.01 Other | | 1.614 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 114 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 : 809659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809659 -409.20243 -409.20243 -345.92952 437.74452 238.60397 -1714.137 -409.20243 0 809700 -409.21026 -409.21026 -8.8935838 58.553067 32.691391 -117.92521 -409.21026 0 809800 -409.21089 -409.21089 -2.4575004 -5.0985356 12.81088 -15.084846 -409.21089 0 809900 -409.21089 -409.21089 -0.25955882 -0.18521181 -0.47249777 -0.12096687 -409.21089 0 810000 -409.21089 -409.21089 -0.31886186 -0.020564921 0.7026446 -1.6386653 -409.21089 0 810100 -409.21089 -409.21089 1.7038075e-05 -0.0028569735 -0.0021148798 0.0050229676 -409.21089 0 810200 -409.21089 -409.21089 -6.311386e-05 -0.0018307997 0.0017461705 -0.0001047124 -409.21089 0 810211 -409.21089 -409.21089 -0.00010678052 -0.00042620834 0.00024647349 -0.00014060671 -409.21089 0 Loop time of 26.2214 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.202434925 -409.210894798 -409.210894798 Force two-norm initial, final = 1.58878 4.83501e-07 Force max component initial, final = 1.45878 3.6251e-07 Final line search alpha, max atom move = 1 3.6251e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.81 | 23.81 | 23.81 | 0.0 | 90.80 Neigh | 1.1068 | 1.1068 | 1.1068 | 0.0 | 4.22 Comm | 0.29325 | 0.29325 | 0.29325 | 0.0 | 1.12 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.00 Other | | 1.01 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 95 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810211 -409.38776 -409.38776 -339.93193 353.18709 300.201 -1673.1839 -409.38776 0 810300 -409.39602 -409.39602 -23.569718 -42.027799 12.013941 -40.695297 -409.39602 0 810400 -409.39608 -409.39608 1.207003 2.9152017 -0.44107513 1.1468823 -409.39608 0 810500 -409.39608 -409.39608 1.7950723 0.23543653 2.314478 2.8353024 -409.39608 0 810600 -409.39608 -409.39608 -0.41397521 0.14358039 -0.64777682 -0.73772919 -409.39608 0 810700 -409.39608 -409.39608 -0.0012581966 -0.001060319 -0.0064015597 0.0036872889 -409.39608 0 810800 -409.39608 -409.39608 0.0022261082 0.001933652 0.0009694371 0.0037752354 -409.39608 0 810900 -409.39608 -409.39608 5.2593838e-06 1.3692972e-05 5.625861e-05 -5.4173431e-05 -409.39608 0 810957 -409.39608 -409.39608 -5.2974041e-08 4.889383e-06 -4.0859012e-06 -9.6240392e-07 -409.39608 0 Loop time of 34.7207 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 = -409.387759593 -409.396078452 -409.396078452 Force two-norm initial, final = 1.54675 6.1556e-09 Force max component initial, final = 1.42347 4.15747e-09 Final line search alpha, max atom move = 1 4.15747e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.918 | 31.918 | 31.918 | 0.0 | 91.93 Neigh | 1.0118 | 1.0118 | 1.0118 | 0.0 | 2.91 Comm | 0.38525 | 0.38525 | 0.38525 | 0.0 | 1.11 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.00 Other | | 1.404 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 810957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810957 -409.56327 -409.56327 -319.02823 231.00957 369.18627 -1557.2805 -409.56327 0 811000 -409.57019 -409.57019 168.48085 64.467938 238.53583 202.43878 -409.57019 0 811100 -409.57067 -409.57067 -0.86391902 -0.44462491 1.7835716 -3.9307037 -409.57067 0 811200 -409.57068 -409.57068 -9.2937692 -10.687943 -13.980727 -3.2126383 -409.57068 0 811300 -409.57068 -409.57068 0.039614766 0.54350294 -0.005031761 -0.41962688 -409.57068 0 811400 -409.57068 -409.57068 0.01051918 -0.092050224 -0.022476375 0.14608414 -409.57068 0 811500 -409.57068 -409.57068 -0.023948922 0.025048033 -0.0037103708 -0.093184428 -409.57068 0 811600 -409.57068 -409.57068 0.00011581084 0.00049888665 -0.0017254272 0.0015739731 -409.57068 0 811700 -409.57068 -409.57068 -5.5007387e-05 -0.00023178315 -0.00026433387 0.00033109486 -409.57068 0 811785 -409.57068 -409.57068 3.0215904e-08 -1.7635817e-08 7.3304673e-08 3.4978857e-08 -409.57068 0 Loop time of 38.6969 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563269305 -409.570679203 -409.570679203 Force two-norm initial, final = 1.44127 7.60978e-11 Force max component initial, final = 1.32446 6.23226e-11 Final line search alpha, max atom move = 1 6.23226e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.622 | 35.622 | 35.622 | 0.0 | 92.05 Neigh | 1.1455 | 1.1455 | 1.1455 | 0.0 | 2.96 Comm | 0.65679 | 0.65679 | 0.65679 | 0.0 | 1.70 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.00 Other | | 1.27 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 96 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 : 811785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811785 -409.71912 -409.71912 -280.24186 72.793603 442.53978 -1356.059 -409.71912 0 811800 -409.72381 -409.72381 -174.38567 -263.67715 -265.28328 5.8034114 -409.72381 0 811900 -409.72489 -409.72489 -15.835454 -23.24266 -1.042405 -23.221296 -409.72489 0 812000 -409.72492 -409.72492 0.15128645 -8.9373554 7.3588905 2.0323243 -409.72492 0 812100 -409.72492 -409.72492 0.51088393 0.044042754 2.5170834 -1.0284744 -409.72492 0 812200 -409.72492 -409.72492 -0.46217358 1.3486727 -0.35679789 -2.3783955 -409.72492 0 812300 -409.72492 -409.72492 0.18460045 0.17463731 0.22325309 0.15591094 -409.72492 0 812340 -409.72492 -409.72492 0.026475671 0.015987117 0.031805239 0.031634655 -409.72492 0 Loop time of 26.3519 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.719122028 -409.724918671 -409.724918671 Force two-norm initial, final = 1.27259 4.29669e-05 Force max component initial, final = 1.153 2.70323e-05 Final line search alpha, max atom move = 1 2.70323e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.797 | 23.797 | 23.797 | 0.0 | 90.31 Neigh | 1.2323 | 1.2323 | 1.2323 | 0.0 | 4.68 Comm | 0.28998 | 0.28998 | 0.28998 | 0.0 | 1.10 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.01 Other | | 1.031 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 812340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812340 -409.84596 -409.84596 -233.93305 -122.60498 516.301 -1095.4952 -409.84596 0 812400 -409.84959 -409.84959 1.651585 137.63111 -54.057625 -78.618728 -409.84959 0 812500 -409.84982 -409.84982 -14.6295 -12.877679 -11.037096 -19.973726 -409.84982 0 812600 -409.84983 -409.84983 -1.7288506 -3.3110034 0.4398603 -2.3154087 -409.84983 0 812700 -409.84983 -409.84983 1.5039933 1.8609088 2.1535189 0.49755235 -409.84983 0 812800 -409.84983 -409.84983 -0.35581491 -0.53405615 -0.20456658 -0.32882199 -409.84983 0 812862 -409.84983 -409.84983 -0.06090123 -0.060250684 -0.028715206 -0.0937378 -409.84983 0 Loop time of 24.8754 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 = -409.845959764 -409.849830875 -409.849830875 Force two-norm initial, final = 1.07984 0.000144868 Force max component initial, final = 0.93124 7.96998e-05 Final line search alpha, max atom move = 1 7.96998e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.529 | 22.529 | 22.529 | 0.0 | 90.57 Neigh | 1.1403 | 1.1403 | 1.1403 | 0.0 | 4.58 Comm | 0.39605 | 0.39605 | 0.39605 | 0.0 | 1.59 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.00 Other | | 0.8089 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 96 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 : 812862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812862 -409.93685 -409.93685 -164.16271 -306.89775 584.11028 -769.70067 -409.93685 0 812900 -409.93871 -409.93871 29.404716 72.162262 73.936906 -57.88502 -409.93871 0 813000 -409.93889 -409.93889 2.7508454 8.5541768 -5.0983732 4.7967325 -409.93889 0 813100 -409.93889 -409.93889 1.3712236 0.70344913 -0.88317803 4.2933998 -409.93889 0 813200 -409.93889 -409.93889 0.32339161 -0.10309469 0.92790668 0.14536283 -409.93889 0 813300 -409.93889 -409.93889 -0.0025448671 -0.018278773 -0.0043035797 0.014947752 -409.93889 0 813400 -409.93889 -409.93889 -0.00057569405 -0.00042950664 -0.00062109538 -0.00067648014 -409.93889 0 813500 -409.93889 -409.93889 -4.0242425e-06 -2.4653367e-05 1.6509092e-05 -3.9284519e-06 -409.93889 0 813576 -409.93889 -409.93889 6.3834226e-06 7.1814198e-06 6.6008209e-06 5.3680271e-06 -409.93889 0 Loop time of 33.3116 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 = -409.93685073 -409.938894417 -409.938894417 Force two-norm initial, final = 0.889645 9.48376e-09 Force max component initial, final = 0.654174 6.10363e-09 Final line search alpha, max atom move = 1 6.10363e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.448 | 30.448 | 30.448 | 0.0 | 91.40 Neigh | 0.97433 | 0.97433 | 0.97433 | 0.0 | 2.92 Comm | 0.58503 | 0.58503 | 0.58503 | 0.0 | 1.76 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.05 Other | | 1.286 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 86 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 : 813576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813576 -409.98869 -409.98869 -93.012511 -479.12655 636.48571 -436.39669 -409.98869 0 813600 -409.98941 -409.98941 3.2862919 101.33863 -61.134104 -30.34565 -409.98941 0 813700 -409.98948 -409.98948 2.2597765 0.91205886 2.8274872 3.0397835 -409.98948 0 813800 -409.98948 -409.98948 -0.048515477 -0.72991401 -0.54331735 1.1276849 -409.98948 0 813900 -409.98948 -409.98948 -0.029682227 0.047581957 -0.032704259 -0.10392438 -409.98948 0 814000 -409.98948 -409.98948 -0.0041903884 -0.0057751058 -0.0052776511 -0.0015184082 -409.98948 0 814100 -409.98948 -409.98948 -1.1703007e-07 -1.5702522e-07 -2.1298072e-07 1.8915716e-08 -409.98948 0 814160 -409.98948 -409.98948 2.9280728e-08 -1.8212179e-09 1.9003806e-08 7.0659597e-08 -409.98948 0 Loop time of 26.9877 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 = -409.988685965 -409.989478729 -409.989478729 Force two-norm initial, final = 0.782464 6.31285e-11 Force max component initial, final = 0.540886 6.00521e-11 Final line search alpha, max atom move = 1 6.00521e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.039 | 25.039 | 25.039 | 0.0 | 92.78 Neigh | 0.52941 | 0.52941 | 0.52941 | 0.0 | 1.96 Comm | 0.39539 | 0.39539 | 0.39539 | 0.0 | 1.47 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.08 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.01 Other | | 1.002 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814160 -410.00325 -410.00325 -27.168886 -621.84589 663.10223 -122.763 -410.00325 0 814200 -410.00351 -410.00351 7.8440254 7.8288525 8.207318 7.4959059 -410.00351 0 814300 -410.00351 -410.00351 -0.41051359 -1.1281566 -1.3187246 1.2153404 -410.00351 0 814400 -410.00351 -410.00351 -0.42131866 0.0027867889 0.49039047 -1.7571332 -410.00351 0 814500 -410.00351 -410.00351 -0.28467882 -0.62068257 -0.8397433 0.6063894 -410.00351 0 814600 -410.00351 -410.00351 0.19369241 0.10251558 0.082921178 0.39564047 -410.00351 0 814700 -410.00351 -410.00351 0.0082238878 -0.06579517 0.034922495 0.055544338 -410.00351 0 814800 -410.00351 -410.00351 0.016873096 0.05671391 0.01390369 -0.01999831 -410.00351 0 814900 -410.00351 -410.00351 8.4903428e-05 6.5848169e-05 5.5300328e-05 0.00013356179 -410.00351 0 814963 -410.00351 -410.00351 -6.6256388e-07 -1.5142329e-06 1.3085127e-07 -6.0431005e-07 -410.00351 0 Loop time of 36.4098 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 = -410.003248134 -410.003511891 -410.003511891 Force two-norm initial, final = 0.780623 1.64778e-09 Force max component initial, final = 0.563466 1.28712e-09 Final line search alpha, max atom move = 1 1.28712e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.307 | 34.307 | 34.307 | 0.0 | 94.22 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.39 Comm | 0.60484 | 0.60484 | 0.60484 | 0.0 | 1.66 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.01 Other | | 1.354 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814963 -409.9866 -409.9866 33.140069 -713.84909 663.38764 149.88166 -409.9866 0 815000 -409.9869 -409.9869 3.0243805 3.4576734 2.7838536 2.8316145 -409.9869 0 815100 -409.9869 -409.9869 0.83258936 1.5685853 0.98172102 -0.052538281 -409.9869 0 815200 -409.9869 -409.9869 0.032720019 0.090619241 0.077624939 -0.070084125 -409.9869 0 815300 -409.9869 -409.9869 -0.024622303 -0.30879987 -0.082287059 0.31722002 -409.9869 0 815397 -409.9869 -409.9869 -0.00092352791 0.010504873 0.0030848958 -0.016360352 -409.9869 0 Loop time of 19.7538 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.986596654 -409.986900898 -409.986900898 Force two-norm initial, final = 0.83909 2.17223e-05 Force max component initial, final = 0.606576 1.39014e-05 Final line search alpha, max atom move = 1 1.39014e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 93.15 Neigh | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.70 Comm | 0.28649 | 0.28649 | 0.28649 | 0.0 | 1.45 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.01 Other | | 0.9284 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815397 -409.94748 -409.94748 72.587732 -753.51208 632.16136 339.11391 -409.94748 0 815400 -409.94774 -409.94774 -57.153828 -150.25984 -147.6003 126.39865 -409.94774 0 815500 -409.94807 -409.94807 -0.63387133 -2.036819 2.928137 -2.792932 -409.94807 0 815600 -409.94807 -409.94807 -0.55260487 -0.54250815 -0.32587427 -0.78943219 -409.94807 0 815700 -409.94807 -409.94807 -0.055965463 -0.027667778 -0.04666692 -0.09356169 -409.94807 0 815800 -409.94807 -409.94807 -0.0011928034 0.0072033143 -0.0081223547 -0.0026593697 -409.94807 0 815900 -409.94807 -409.94807 -2.0950123e-06 8.3209851e-06 -1.3314614e-05 -1.2914076e-06 -409.94807 0 815917 -409.94807 -409.94807 0.00010796696 0.00022253959 -3.9967754e-06 0.00010535805 -409.94807 0 Loop time of 23.9674 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 = -409.947476059 -409.948067939 -409.948067939 Force two-norm initial, final = 0.889606 2.10117e-07 Force max component initial, final = 0.640294 1.89189e-07 Final line search alpha, max atom move = 1 1.89189e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 92.41 Neigh | 0.5001 | 0.5001 | 0.5001 | 0.0 | 2.09 Comm | 0.2948 | 0.2948 | 0.2948 | 0.0 | 1.23 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.01 Other | | 1.024 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 815917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815917 -409.89552 -409.89552 98.502741 -734.90876 576.16617 454.25081 -409.89552 0 816000 -409.89636 -409.89636 -13.089545 -17.427109 -17.341788 -4.4997372 -409.89636 0 816100 -409.89636 -409.89636 2.3365474 2.6311823 2.2588681 2.1195919 -409.89636 0 816200 -409.89636 -409.89636 0.13093925 0.12410725 0.12819766 0.14051283 -409.89636 0 816300 -409.89636 -409.89636 -0.010984643 -0.010428806 -0.014040153 -0.0084849686 -409.89636 0 Loop time of 17.8517 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89552099 -409.896360766 -409.896360766 Force two-norm initial, final = 0.892155 2.5976e-05 Force max component initial, final = 0.624518 1.19285e-05 Final line search alpha, max atom move = 1 1.19285e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.377 | 16.377 | 16.377 | 0.0 | 91.74 Neigh | 0.52349 | 0.52349 | 0.52349 | 0.0 | 2.93 Comm | 0.20738 | 0.20738 | 0.20738 | 0.0 | 1.16 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.00 Other | | 0.7429 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 816300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816300 -409.83983 -409.83983 108.45868 -666.80034 499.36259 492.81381 -409.83983 0 816400 -409.84072 -409.84072 0.93105759 4.2797884 -1.1320417 -0.35457395 -409.84072 0 816500 -409.84072 -409.84072 0.21938871 -0.24576095 0.13585365 0.76807343 -409.84072 0 816600 -409.84072 -409.84072 -0.034977119 -0.0025912742 -0.1243843 0.022044213 -409.84072 0 816700 -409.84072 -409.84072 -0.0077534899 -0.004263841 -0.019965584 0.00096895494 -409.84072 0 816800 -409.84072 -409.84072 -9.8450292e-05 -0.00031101457 -2.1783304e-05 3.7446993e-05 -409.84072 0 816868 -409.84072 -409.84072 5.631777e-09 1.432271e-07 1.4060502e-07 -2.6693678e-07 -409.84072 0 Loop time of 26.0969 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 = -409.839826776 -409.840718393 -409.840718393 Force two-norm initial, final = 0.834569 3.75581e-10 Force max component initial, final = 0.566681 2.26836e-10 Final line search alpha, max atom move = 1 2.26836e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.252 | 24.252 | 24.252 | 0.0 | 92.93 Neigh | 0.51999 | 0.51999 | 0.51999 | 0.0 | 1.99 Comm | 0.35652 | 0.35652 | 0.35652 | 0.0 | 1.37 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.00 Other | | 0.9674 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816868 -409.78806 -409.78806 101.2612 -564.76595 405.63025 462.91929 -409.78806 0 816900 -409.78876 -409.78876 6.365793 13.558468 -8.3512135 13.890124 -409.78876 0 817000 -409.78881 -409.78881 -0.85181804 -3.3430485 1.2093621 -0.42176778 -409.78881 0 817100 -409.78881 -409.78881 -0.78290592 -0.2810996 0.16619223 -2.2338104 -409.78881 0 817200 -409.78881 -409.78881 -0.10787783 -0.043666143 -0.15227355 -0.12769378 -409.78881 0 817300 -409.78881 -409.78881 0.009741756 0.0022857091 0.015263462 0.011676097 -409.78881 0 817400 -409.78881 -409.78881 0.010960474 0.012409709 0.0078265848 0.012645129 -409.78881 0 817500 -409.78881 -409.78881 0.00016808275 0.00096209667 0.0011787739 -0.0016366224 -409.78881 0 817600 -409.78881 -409.78881 0.0042240707 0.0049833525 0.0042831112 0.0034057485 -409.78881 0 817700 -409.78881 -409.78881 -1.9263416e-08 -1.3687931e-07 1.6769427e-07 -8.8605205e-08 -409.78881 0 817800 -409.78881 -409.78881 3.7006017e-08 2.1573931e-08 8.8686177e-08 7.5794146e-10 -409.78881 0 817810 -409.78881 -409.78881 3.29279e-09 -1.8023911e-09 8.574932e-09 3.1058292e-09 -409.78881 0 Loop time of 42.8175 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 = -409.788064494 -409.788811523 -409.788811523 Force two-norm initial, final = 0.722035 1.10894e-11 Force max component initial, final = 0.480006 7.28717e-12 Final line search alpha, max atom move = 1 7.28717e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.308 | 40.308 | 40.308 | 0.0 | 94.14 Neigh | 0.41998 | 0.41998 | 0.41998 | 0.0 | 0.98 Comm | 0.58575 | 0.58575 | 0.58575 | 0.0 | 1.37 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0021162 | 0.0021162 | 0.0021162 | 0.0 | 0.00 Other | | 1.501 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 37 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817810 -409.74614 -409.74614 83.830859 -427.76545 303.0132 376.24482 -409.74614 0 817900 -409.74662 -409.74662 -4.0014615 -3.8922081 -3.3483307 -4.7638459 -409.74662 0 818000 -409.74662 -409.74662 0.40480015 0.51838762 -0.14801866 0.8440315 -409.74662 0 818100 -409.74662 -409.74662 0.026435427 0.049478778 -0.014416823 0.044244326 -409.74662 0 818200 -409.74662 -409.74662 -0.019611881 -0.012906587 -0.026368032 -0.019561025 -409.74662 0 818300 -409.74662 -409.74662 0.00043850703 0.0019500862 -0.0011579886 0.00052342353 -409.74662 0 818400 -409.74662 -409.74662 1.7762544e-06 8.9858893e-07 2.4683272e-06 1.9618471e-06 -409.74662 0 818422 -409.74662 -409.74662 3.218e-06 1.0316809e-06 5.2089914e-06 3.4133276e-06 -409.74662 0 Loop time of 28.0181 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 = -409.746137028 -409.746619998 -409.746619998 Force two-norm initial, final = 0.558779 5.45319e-09 Force max component initial, final = 0.363594 4.42723e-09 Final line search alpha, max atom move = 1 4.42723e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.371 | 26.371 | 26.371 | 0.0 | 94.12 Neigh | 0.39875 | 0.39875 | 0.39875 | 0.0 | 1.42 Comm | 0.35177 | 0.35177 | 0.35177 | 0.0 | 1.26 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.01 Other | | 0.8951 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818422 -409.71817 -409.71817 54.803875 -275.65763 188.48073 251.58853 -409.71817 0 818500 -409.71838 -409.71838 -12.183604 -4.394341 -23.58466 -8.5718095 -409.71838 0 818600 -409.71838 -409.71838 1.4388528 1.6605843 0.037435241 2.6185389 -409.71838 0 818700 -409.71838 -409.71838 -0.025724101 -0.035926811 -0.019427623 -0.021817868 -409.71838 0 818800 -409.71838 -409.71838 0.0030276404 0.014335821 0.010072713 -0.015325612 -409.71838 0 818900 -409.71838 -409.71838 1.0385365e-06 3.8708018e-06 2.0305279e-06 -2.7857203e-06 -409.71838 0 819000 -409.71838 -409.71838 -1.1853652e-08 -8.8909054e-09 -1.0895593e-08 -1.5774458e-08 -409.71838 0 819100 -409.71838 -409.71838 -2.8811793e-09 -5.5059203e-09 -3.673308e-09 5.3569038e-10 -409.71838 0 819132 -409.71838 -409.71838 -1.2822247e-09 1.6977593e-10 -1.4648632e-10 -3.8699636e-09 -409.71838 0 Loop time of 32.1904 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 = -409.718168184 -409.718383563 -409.718383563 Force two-norm initial, final = 0.362587 4.23488e-12 Force max component initial, final = 0.23432 3.28948e-12 Final line search alpha, max atom move = 1 3.28948e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.278 | 30.278 | 30.278 | 0.0 | 94.06 Neigh | 0.21455 | 0.21455 | 0.21455 | 0.0 | 0.67 Comm | 0.46575 | 0.46575 | 0.46575 | 0.0 | 1.45 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022055 | 0.022055 | 0.022055 | 0.0 | 0.07 Other | | 1.21 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819132 -409.70665 -409.70665 20.44174 -112.36887 72.441092 101.253 -409.70665 0 819200 -409.70669 -409.70669 2.9858305 6.6503312 -2.8063669 5.1135271 -409.70669 0 819300 -409.70669 -409.70669 0.4250581 0.36380773 0.90406207 0.0073044996 -409.70669 0 819400 -409.70669 -409.70669 0.04756644 0.22612756 -0.1046808 0.021252561 -409.70669 0 819500 -409.70669 -409.70669 0.0021592777 0.00095579004 0.0030516977 0.0024703455 -409.70669 0 819600 -409.70669 -409.70669 5.8025575e-05 0.00034324135 0.00024176678 -0.00041093141 -409.70669 0 819700 -409.70669 -409.70669 1.4104498e-07 1.518879e-06 -1.8768722e-07 -9.0805687e-07 -409.70669 0 819731 -409.70669 -409.70669 5.9014347e-08 -2.5589724e-08 2.6501115e-08 1.7613165e-07 -409.70669 0 Loop time of 27.0563 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 = -409.706649592 -409.70669045 -409.70669045 Force two-norm initial, final = 0.146017 1.53825e-10 Force max component initial, final = 0.095522 1.49722e-10 Final line search alpha, max atom move = 1 1.49722e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.591 | 25.591 | 25.591 | 0.0 | 94.58 Neigh | 0.097308 | 0.097308 | 0.097308 | 0.0 | 0.36 Comm | 0.40083 | 0.40083 | 0.40083 | 0.0 | 1.48 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014055 | 0.0014055 | 0.0014055 | 0.0 | 0.01 Other | | 0.9657 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 819731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819731 -409.71255 -409.71255 -10.167866 56.748259 -37.958583 -49.293274 -409.71255 0 819800 -409.71256 -409.71256 0.025459068 -0.015156522 -1.3199747 1.4115084 -409.71256 0 819900 -409.71256 -409.71256 -0.15933036 0.13678852 -0.15710825 -0.45767135 -409.71256 0 820000 -409.71256 -409.71256 -0.020125458 -0.015138888 0.0025992908 -0.047836777 -409.71256 0 820100 -409.71256 -409.71256 -2.0147716e-05 7.1162712e-05 -0.00013793292 6.3270636e-06 -409.71256 0 820200 -409.71256 -409.71256 7.191519e-07 9.1076778e-07 1.007191e-06 2.394969e-07 -409.71256 0 820243 -409.71256 -409.71256 8.0262022e-09 1.6636538e-09 4.3763957e-08 -2.1349004e-08 -409.71256 0 Loop time of 23.3917 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712545083 -409.712560287 -409.712560287 Force two-norm initial, final = 0.0741656 7.37008e-11 Force max component initial, final = 0.0482411 3.72036e-11 Final line search alpha, max atom move = 1 3.72036e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.912 | 21.912 | 21.912 | 0.0 | 93.67 Neigh | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.73 Comm | 0.40499 | 0.40499 | 0.40499 | 0.0 | 1.73 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.01 Other | | 0.9033 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 820243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820243 -409.73533 -409.73533 -42.856986 222.63564 -150.60148 -200.60512 -409.73533 0 820300 -409.73547 -409.73547 0.95341758 -3.2771539 1.6942125 4.4431941 -409.73547 0 820400 -409.73547 -409.73547 0.28329412 3.3589745 -1.6073431 -0.90174905 -409.73547 0 820500 -409.73547 -409.73547 -1.9938025 -3.4370372 -1.4456345 -1.0987359 -409.73547 0 820600 -409.73547 -409.73547 -0.032024743 -0.037855104 0.015681035 -0.073900159 -409.73547 0 820700 -409.73547 -409.73547 0.0019818699 0.017494198 -0.0077311329 -0.0038174551 -409.73547 0 820800 -409.73547 -409.73547 1.2029184e-05 0.0015653973 0.0017383547 -0.0032676644 -409.73547 0 820879 -409.73547 -409.73547 5.568686e-08 -3.9193041e-06 -9.0068451e-07 4.9870492e-06 -409.73547 0 Loop time of 29.0695 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 = -409.735330707 -409.735473131 -409.735473131 Force two-norm initial, final = 0.291018 1.10241e-08 Force max component initial, final = 0.189259 4.23955e-09 Final line search alpha, max atom move = 1 4.23955e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.222 | 27.222 | 27.222 | 0.0 | 93.64 Neigh | 0.27633 | 0.27633 | 0.27633 | 0.0 | 0.95 Comm | 0.43067 | 0.43067 | 0.43067 | 0.0 | 1.48 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.07 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.08 Other | | 1.098 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 820879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820879 -409.77297 -409.77297 -74.261763 374.06412 -262.3189 -334.53051 -409.77297 0 820900 -409.77331 -409.77331 5.5799249 10.799776 4.9469561 0.99304285 -409.77331 0 821000 -409.77336 -409.77336 -0.42294695 -1.606152 -0.16279387 0.50010501 -409.77336 0 821100 -409.77336 -409.77336 -0.13697414 -0.32063974 -0.34180673 0.25152406 -409.77336 0 821200 -409.77336 -409.77336 -0.047532109 -0.090391609 -0.07798772 0.025783003 -409.77336 0 821300 -409.77336 -409.77336 -0.0043404082 -0.04157149 -0.015779366 0.044329632 -409.77336 0 821340 -409.77336 -409.77336 0.001120816 -0.0062489727 0.0035430955 0.0060683253 -409.77336 0 Loop time of 21.1842 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 = -409.772972596 -409.773356798 -409.773356798 Force two-norm initial, final = 0.490558 8.10461e-06 Force max component initial, final = 0.317975 5.31071e-06 Final line search alpha, max atom move = 1 5.31071e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 93.45 Neigh | 0.40163 | 0.40163 | 0.40163 | 0.0 | 1.90 Comm | 0.21469 | 0.21469 | 0.21469 | 0.0 | 1.01 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.7699 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 821340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821340 -409.82183 -409.82183 -93.111945 513.6842 -363.81697 -429.20307 -409.82183 0 821400 -409.82247 -409.82247 3.8817132 14.659563 -6.9422799 3.9278563 -409.82247 0 821500 -409.82248 -409.82248 0.69751872 2.094671 -1.4742935 1.4721787 -409.82248 0 821600 -409.82248 -409.82248 -0.67974815 0.058597222 -1.7335032 -0.36433849 -409.82248 0 821700 -409.82248 -409.82248 0.048317031 -0.075509474 0.22193328 -0.0014727091 -409.82248 0 821800 -409.82248 -409.82248 0.00018859876 0.0010715953 -0.00056630752 6.0508501e-05 -409.82248 0 821900 -409.82248 -409.82248 -2.5647075e-07 -8.5167763e-07 6.3744554e-07 -5.5518017e-07 -409.82248 0 822000 -409.82248 -409.82248 -4.5856618e-08 -8.6134912e-08 1.6560595e-08 -6.7995536e-08 -409.82248 0 822093 -409.82248 -409.82248 5.3586378e-09 1.0992077e-08 1.8285618e-09 3.2552742e-09 -409.82248 0 Loop time of 34.6656 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 = -409.821832558 -409.822484229 -409.822484229 Force two-norm initial, final = 0.658926 1.01829e-11 Force max component initial, final = 0.436634 9.34029e-12 Final line search alpha, max atom move = 1 9.34029e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.224 | 32.224 | 32.224 | 0.0 | 92.96 Neigh | 0.55895 | 0.55895 | 0.55895 | 0.0 | 1.61 Comm | 0.49535 | 0.49535 | 0.49535 | 0.0 | 1.43 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.022102 | 0.022102 | 0.022102 | 0.0 | 0.06 Other | | 1.365 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 822093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822093 -409.87658 -409.87658 -102.35874 623.87152 -458.55791 -472.38984 -409.87658 0 822100 -409.87717 -409.87717 38.197201 42.87111 41.728163 29.99233 -409.87717 0 822200 -409.87741 -409.87741 3.060979 3.0586502 -0.95903933 7.0833261 -409.87741 0 822300 -409.87742 -409.87742 -0.47836417 -0.52989663 0.37521446 -1.2804103 -409.87742 0 822400 -409.87742 -409.87742 0.39336216 0.93093964 0.17463383 0.074513021 -409.87742 0 822500 -409.87742 -409.87742 0.016662991 0.024011511 0.03447586 -0.0084983966 -409.87742 0 822600 -409.87742 -409.87742 0.017162738 0.026778347 0.0047506941 0.019959172 -409.87742 0 Loop time of 23.7015 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 = -409.876580251 -409.877417858 -409.877417858 Force two-norm initial, final = 0.782718 2.94548e-05 Force max component initial, final = 0.530256 2.27511e-05 Final line search alpha, max atom move = 1 2.27511e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 92.57 Neigh | 0.63038 | 0.63038 | 0.63038 | 0.0 | 2.66 Comm | 0.27491 | 0.27491 | 0.27491 | 0.0 | 1.16 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.00 Other | | 0.8546 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822600 -409.93018 -409.93018 -97.658126 705.22115 -538.75029 -459.44523 -409.93018 0 822700 -409.93104 -409.93104 -4.5622244 -4.3795753 -3.1871738 -6.1199241 -409.93104 0 822800 -409.93104 -409.93104 0.063895805 0.15416789 0.66535366 -0.62783414 -409.93104 0 822900 -409.93104 -409.93104 0.15913179 -0.39098374 -0.22320268 1.0915818 -409.93104 0 823000 -409.93104 -409.93104 0.019959786 0.021838292 0.022081175 0.015959892 -409.93104 0 823100 -409.93104 -409.93104 -0.0019085939 -0.0011643897 -0.0013347162 -0.003226676 -409.93104 0 823104 -409.93104 -409.93104 0.00035539825 0.00051049444 9.4780202e-05 0.00046092012 -409.93104 0 Loop time of 23.3597 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 = -409.930184581 -409.931037831 -409.931037831 Force two-norm initial, final = 0.85953 7.95365e-07 Force max component initial, final = 0.599352 4.33665e-07 Final line search alpha, max atom move = 1 4.33665e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 92.57 Neigh | 0.53999 | 0.53999 | 0.53999 | 0.0 | 2.31 Comm | 0.294 | 0.294 | 0.294 | 0.0 | 1.26 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.00 Other | | 0.9004 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823104 -409.97408 -409.97408 -79.410872 736.16188 -602.07091 -372.32359 -409.97408 0 823200 -409.97474 -409.97474 -4.8246029 -6.6469161 -0.22506123 -7.6018314 -409.97474 0 823300 -409.97475 -409.97475 0.17206332 1.3674143 -0.91564621 0.064421874 -409.97475 0 823400 -409.97475 -409.97475 -0.011168245 -0.056214889 -0.012325307 0.035035462 -409.97475 0 823500 -409.97475 -409.97475 -0.0043977903 0.0053581202 0.001483347 -0.020034838 -409.97475 0 823600 -409.97475 -409.97475 0.0031049973 0.0037968713 0.0038146207 0.0017034999 -409.97475 0 823700 -409.97475 -409.97475 0.00010324066 0.0018102887 -0.00088933413 -0.00061123255 -409.97475 0 823800 -409.97475 -409.97475 -0.003340893 -0.00017272723 -0.0047774499 -0.0050725019 -409.97475 0 823900 -409.97475 -409.97475 -4.0024759e-08 -1.3131409e-07 5.1051243e-08 -3.9811431e-08 -409.97475 0 823931 -409.97475 -409.97475 -2.4026664e-08 -9.5001325e-09 -7.5720515e-08 1.3140656e-08 -409.97475 0 Loop time of 37.8354 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 = -409.974079943 -409.974745256 -409.974745256 Force two-norm initial, final = 0.874645 6.82041e-11 Force max component initial, final = 0.625602 6.43655e-11 Final line search alpha, max atom move = 1 6.43655e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.361 | 35.361 | 35.361 | 0.0 | 93.46 Neigh | 0.34801 | 0.34801 | 0.34801 | 0.0 | 0.92 Comm | 0.63933 | 0.63933 | 0.63933 | 0.0 | 1.69 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.05 Modify | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.06 Other | | 1.444 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 823931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823931 -409.9989 -409.9989 -46.287953 719.4612 -647.38954 -210.93552 -409.9989 0 824000 -409.99927 -409.99927 14.568889 21.103262 6.0830148 16.520389 -409.99927 0 824100 -409.99927 -409.99927 -0.16068815 -0.23172598 -0.19270154 -0.057636927 -409.99927 0 824200 -409.99927 -409.99927 -0.097131252 -0.068818726 -0.026384834 -0.1961902 -409.99927 0 824300 -409.99927 -409.99927 -0.032615919 -0.021616428 -0.044442281 -0.031789049 -409.99927 0 824400 -409.99927 -409.99927 0.00054224406 0.00060536653 0.00062800347 0.00039336219 -409.99927 0 824404 -409.99927 -409.99927 -0.0030577485 -0.0034962838 -0.0026973427 -0.0029796191 -409.99927 0 Loop time of 21.9788 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 = -409.998896338 -409.999272354 -409.999272354 Force two-norm initial, final = 0.844103 4.54878e-06 Force max component initial, final = 0.611373 2.96973e-06 Final line search alpha, max atom move = 1 2.96973e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.459 | 20.459 | 20.459 | 0.0 | 93.09 Neigh | 0.39727 | 0.39727 | 0.39727 | 0.0 | 1.81 Comm | 0.3098 | 0.3098 | 0.3098 | 0.0 | 1.41 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.00 Other | | 0.8113 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 824404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824404 -409.99548 -409.99548 7.0759192 655.17129 -666.46018 32.516648 -409.99548 0 824500 -409.99571 -409.99571 2.0206359 1.8287871 1.3223549 2.9107657 -409.99571 0 824600 -409.99571 -409.99571 1.3599749 1.7051336 0.97545565 1.3993354 -409.99571 0 824700 -409.99571 -409.99571 0.091638655 0.58274125 0.13421657 -0.44204185 -409.99571 0 824800 -409.99571 -409.99571 -0.23086376 0.19696695 -0.28636717 -0.60319107 -409.99571 0 824900 -409.99571 -409.99571 -0.65493398 -0.96059983 -0.28929652 -0.7149056 -409.99571 0 825000 -409.99571 -409.99571 0.21185805 0.20063169 0.32001685 0.11492562 -409.99571 0 825100 -409.99571 -409.99571 0.032456457 0.031157894 0.091689851 -0.025478375 -409.99571 0 825200 -409.99571 -409.99571 0.0011681614 0.00071973947 0.00035458453 0.0024301601 -409.99571 0 825300 -409.99571 -409.99571 1.1598009e-06 3.2634283e-05 -1.1091545e-05 -1.8063335e-05 -409.99571 0 825400 -409.99571 -409.99571 -4.7885804e-07 -1.1445175e-06 -2.2031187e-06 1.9110621e-06 -409.99571 0 825498 -409.99571 -409.99571 6.4216695e-09 1.7019683e-08 1.770798e-08 -1.5462655e-08 -409.99571 0 Loop time of 49.3863 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995479506 -409.995707387 -409.995707387 Force two-norm initial, final = 0.795004 4.79765e-11 Force max component initial, final = 0.566316 1.50527e-11 Final line search alpha, max atom move = 1 1.50527e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.973 | 46.973 | 46.973 | 0.0 | 95.11 Neigh | 0.052762 | 0.052762 | 0.052762 | 0.0 | 0.11 Comm | 0.43033 | 0.43033 | 0.43033 | 0.0 | 0.87 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 0.01 Other | | 1.927 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825498 -409.95661 -409.95661 74.536097 540.98154 -658.66346 341.29021 -409.95661 0 825500 -409.95681 -409.95681 54.113231 62.257155 52.9624 47.120138 -409.95681 0 825600 -409.95717 -409.95717 -3.2244127 -6.3407306 -1.2439827 -2.0885248 -409.95717 0 825700 -409.95717 -409.95717 -1.5533725 -3.4541132 -0.68289551 -0.52310874 -409.95717 0 825800 -409.95718 -409.95718 -0.38908432 0.13500778 -0.19175533 -1.1105054 -409.95718 0 825900 -409.95718 -409.95718 0.8111122 0.32496452 2.0228222 0.085549884 -409.95718 0 826000 -409.95718 -409.95718 0.10821459 0.12354007 -0.10287896 0.30398264 -409.95718 0 826100 -409.95718 -409.95718 -0.010456495 0.072739964 -0.027397591 -0.076711857 -409.95718 0 826200 -409.95718 -409.95718 -0.011098522 -0.014171873 -0.0053491317 -0.013774562 -409.95718 0 826300 -409.95718 -409.95718 0.00053359599 -0.00036905831 -0.0022270142 0.0041968605 -409.95718 0 826400 -409.95718 -409.95718 0.0002398567 -0.00021127156 -0.00046550204 0.0013963437 -409.95718 0 826500 -409.95718 -409.95718 -0.00086645823 -0.00080962208 -0.00032177038 -0.0014679822 -409.95718 0 826518 -409.95718 -409.95718 -0.00041052816 -0.00055111616 -0.00061878399 -6.1684318e-05 -409.95718 0 Loop time of 46.5468 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.956614665 -409.957176614 -409.957176614 Force two-norm initial, final = 0.786814 7.94003e-07 Force max component initial, final = 0.559693 5.26021e-07 Final line search alpha, max atom move = 1 5.26021e-07 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.837 | 43.837 | 43.837 | 0.0 | 94.18 Neigh | 0.36467 | 0.36467 | 0.36467 | 0.0 | 0.78 Comm | 0.47953 | 0.47953 | 0.47953 | 0.0 | 1.03 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.0023913 | 0.0023913 | 0.0023913 | 0.0 | 0.01 Other | | 1.863 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 826518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826518 -409.87874 -409.87874 144.33978 372.34166 -623.5003 684.17797 -409.87874 0 826600 -409.88033 -409.88033 -18.64732 -26.539723 -4.6753086 -24.726927 -409.88033 0 826700 -409.88035 -409.88035 -3.615049 -8.5197938 0.1751375 -2.5004906 -409.88035 0 826800 -409.88036 -409.88036 0.49544746 0.033650335 0.67278362 0.77990843 -409.88036 0 826900 -409.88036 -409.88036 -0.021633177 -0.018051681 -0.0092060092 -0.037641842 -409.88036 0 827000 -409.88036 -409.88036 -0.0018105469 0.00036626528 0.0032846043 -0.0090825102 -409.88036 0 827094 -409.88036 -409.88036 -0.00014982122 -0.00021705993 -0.00011706918 -0.00011533456 -409.88036 0 Loop time of 26.8206 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 = -409.878741026 -409.880355152 -409.880355152 Force two-norm initial, final = 0.871096 2.36608e-07 Force max component initial, final = 0.581405 1.84441e-07 Final line search alpha, max atom move = 1 1.84441e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.792 | 24.792 | 24.792 | 0.0 | 92.44 Neigh | 0.75681 | 0.75681 | 0.75681 | 0.0 | 2.82 Comm | 0.30759 | 0.30759 | 0.30759 | 0.0 | 1.15 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.00 Other | | 0.9623 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 827094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827094 -409.76303 -409.76303 217.46436 185.18629 -570.03762 1037.2444 -409.76303 0 827100 -409.76523 -409.76523 9.6264802 81.539338 0.81332055 -53.473218 -409.76523 0 827200 -409.76638 -409.76638 11.990735 9.9637414 2.1935548 23.814909 -409.76638 0 827300 -409.76641 -409.76641 3.1063203 3.8089783 0.79346083 4.7165219 -409.76641 0 827400 -409.76641 -409.76641 -1.0259847 2.3149765 -2.4888896 -2.9040411 -409.76641 0 827500 -409.76641 -409.76641 -0.090206 -0.42913768 0.1377313 0.020788378 -409.76641 0 827600 -409.76641 -409.76641 -0.18954687 -0.20886751 -0.091430613 -0.26834249 -409.76641 0 827700 -409.76641 -409.76641 0.015929934 -0.29808869 0.10303146 0.24284703 -409.76641 0 827800 -409.76641 -409.76641 0.14801163 0.15299966 0.1409786 0.15005662 -409.76641 0 827900 -409.76641 -409.76641 -0.00017346858 -9.9909899e-05 -0.00018070882 -0.00023978701 -409.76641 0 828000 -409.76641 -409.76641 3.4937811e-07 -8.5781786e-08 -9.0603391e-08 1.2245195e-06 -409.76641 0 828100 -409.76641 -409.76641 -2.1608682e-08 -1.18948e-08 -2.6951257e-08 -2.5979989e-08 -409.76641 0 828132 -409.76641 -409.76641 -3.2852195e-09 -6.1888357e-09 3.4559472e-11 -3.7013821e-09 -409.76641 0 Loop time of 48.0973 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763033598 -409.766406898 -409.766406898 Force two-norm initial, final = 1.06097 9.45496e-12 Force max component initial, final = 0.881529 5.2603e-12 Final line search alpha, max atom move = 1 5.2603e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.756 | 44.756 | 44.756 | 0.0 | 93.05 Neigh | 0.88329 | 0.88329 | 0.88329 | 0.0 | 1.84 Comm | 0.90344 | 0.90344 | 0.90344 | 0.0 | 1.88 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.00 Other | | 1.551 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828132 -409.61527 -409.61527 281.69047 -13.280492 -499.6422 1357.9941 -409.61527 0 828200 -409.6206 -409.6206 -16.02016 -4.3909622 -151.15222 107.4827 -409.6206 0 828300 -409.62073 -409.62073 -2.3533319 -6.3009138 -3.9273472 3.1682652 -409.62073 0 828400 -409.62074 -409.62074 -3.7651049 -0.15703809 -9.070879 -2.0673977 -409.62074 0 828500 -409.62074 -409.62074 -0.097819313 -0.56179686 0.32609675 -0.057757829 -409.62074 0 828600 -409.62074 -409.62074 -0.0077449894 -0.010249945 -0.017421878 0.0044368538 -409.62074 0 828700 -409.62074 -409.62074 -0.029199896 -0.0076148524 -0.040356358 -0.039628477 -409.62074 0 828800 -409.62074 -409.62074 -0.0033346946 -0.0028145213 -0.0062848375 -0.00090472507 -409.62074 0 828900 -409.62074 -409.62074 3.8381718e-07 8.6962722e-06 -6.7208936e-06 -8.23927e-07 -409.62074 0 828924 -409.62074 -409.62074 -4.1701612e-08 -5.214714e-07 -6.1091503e-08 4.5745807e-07 -409.62074 0 Loop time of 37.1565 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 = -409.615271037 -409.620737892 -409.620737892 Force two-norm initial, final = 1.28913 6.20493e-10 Force max component initial, final = 1.15431 4.4338e-10 Final line search alpha, max atom move = 1 4.4338e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.949 | 33.949 | 33.949 | 0.0 | 91.37 Neigh | 1.3291 | 1.3291 | 1.3291 | 0.0 | 3.58 Comm | 0.37323 | 0.37323 | 0.37323 | 0.0 | 1.00 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.06 Other | | 1.482 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 828924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828924 -409.44433 -409.44433 330.90602 -192.70059 -423.83893 1609.2576 -409.44433 0 829000 -409.45163 -409.45163 10.624518 17.495602 31.295855 -16.917903 -409.45163 0 829100 -409.4517 -409.4517 -13.638684 -21.432993 -12.357146 -7.1259119 -409.4517 0 829200 -409.4517 -409.4517 -0.39074232 -0.98006652 0.77481541 -0.96697584 -409.4517 0 829300 -409.4517 -409.4517 -0.012459779 0.20303862 -0.021493593 -0.21892436 -409.4517 0 829400 -409.4517 -409.4517 -0.044535865 -0.072796628 0.079960492 -0.14077146 -409.4517 0 829500 -409.4517 -409.4517 -0.00076327544 -0.0046880997 0.00015155824 0.0022467152 -409.4517 0 829600 -409.4517 -409.4517 -2.1689169e-05 7.3716464e-05 -2.393028e-05 -0.00011485369 -409.4517 0 829700 -409.4517 -409.4517 -2.1492e-09 -1.5443256e-07 -4.0753903e-07 5.5552399e-07 -409.4517 0 829800 -409.4517 -409.4517 -1.3510466e-08 -1.8061273e-08 -3.1843687e-08 9.3735611e-09 -409.4517 0 829838 -409.4517 -409.4517 -2.5268173e-09 -4.2960282e-09 -1.7047448e-09 -1.5796789e-09 -409.4517 0 Loop time of 41.8038 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 = -409.444334848 -409.451702231 -409.451702231 Force two-norm initial, final = 1.49458 4.99643e-12 Force max component initial, final = 1.36819 3.65398e-12 Final line search alpha, max atom move = 1 3.65398e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.16 | 39.16 | 39.16 | 0.0 | 93.68 Neigh | 0.63211 | 0.63211 | 0.63211 | 0.0 | 1.51 Comm | 0.49166 | 0.49166 | 0.49166 | 0.0 | 1.18 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.10 Other | | 1.477 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 829838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829838 -409.26038 -409.26038 359.60068 -344.35531 -349.06185 1772.2192 -409.26038 0 829900 -409.26886 -409.26886 78.044266 -76.744517 80.549812 230.3275 -409.26886 0 830000 -409.269 -409.269 9.6416687 15.609358 10.37921 2.9364385 -409.269 0 830100 -409.26901 -409.26901 -1.3624772 2.6470433 -0.93875983 -5.7957151 -409.26901 0 830200 -409.26901 -409.26901 0.69882855 0.36829312 1.5416297 0.18656287 -409.26901 0 830300 -409.26901 -409.26901 -0.20491902 -0.34589535 -0.24294098 -0.025920735 -409.26901 0 830400 -409.26901 -409.26901 0.45288255 0.63039501 0.29134207 0.43691056 -409.26901 0 830500 -409.26901 -409.26901 -0.083557621 0.043963094 -0.063420013 -0.23121595 -409.26901 0 830600 -409.26901 -409.26901 -0.0002992343 -0.020791776 0.012029144 0.0078649286 -409.26901 0 830700 -409.26901 -409.26901 -5.3888702e-06 -5.7265198e-06 -5.2432237e-06 -5.1968671e-06 -409.26901 0 830800 -409.26901 -409.26901 -2.5527118e-09 -1.3001603e-09 -2.9153039e-09 -3.4426711e-09 -409.26901 0 830888 -409.26901 -409.26901 4.2812969e-09 8.3818281e-09 -1.1262558e-08 1.572462e-08 -409.26901 0 Loop time of 48.6875 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.260383343 -409.269007564 -409.269007564 Force two-norm initial, final = 1.64001 1.93172e-11 Force max component initial, final = 1.50713 1.33692e-11 Final line search alpha, max atom move = 1 1.33692e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.889 | 44.889 | 44.889 | 0.0 | 92.20 Neigh | 1.1591 | 1.1591 | 1.1591 | 0.0 | 2.38 Comm | 0.79714 | 0.79714 | 0.79714 | 0.0 | 1.64 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.043266 | 0.043266 | 0.043266 | 0.0 | 0.09 Other | | 1.799 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 830888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830888 -409.07314 -409.07314 371.75404 -451.21405 -280.57629 1847.0524 -409.07314 0 830900 -409.08038 -409.08038 -113.74978 -270.77454 476.19226 -546.66706 -409.08038 0 831000 -409.08218 -409.08218 -4.6110111 -48.793068 0.69801428 34.26202 -409.08218 0 831100 -409.08218 -409.08218 -0.43979478 -3.0051913 -0.11552664 1.8013336 -409.08218 0 831200 -409.08218 -409.08218 1.0737253 0.90189574 2.0054868 0.31379323 -409.08218 0 831300 -409.08218 -409.08218 -0.03135173 -0.054910708 -0.0040583324 -0.035086151 -409.08218 0 831400 -409.08218 -409.08218 -0.0026665985 -0.001718328 -0.0031793744 -0.0031020933 -409.08218 0 831500 -409.08218 -409.08218 -3.4560221e-05 -9.4408598e-08 -1.9028889e-05 -8.4557365e-05 -409.08218 0 831600 -409.08218 -409.08218 -1.2788628e-05 -1.2554094e-05 -2.4760355e-05 -1.0514351e-06 -409.08218 0 831693 -409.08218 -409.08218 -8.233317e-09 -1.9466076e-08 -2.644193e-08 2.1208055e-08 -409.08218 0 Loop time of 37.066 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 = -409.073139029 -409.082184484 -409.082184484 Force two-norm initial, final = 1.71246 3.66637e-11 Force max component initial, final = 1.57124 2.25005e-11 Final line search alpha, max atom move = 1 2.25005e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.502 | 34.502 | 34.502 | 0.0 | 93.08 Neigh | 0.81744 | 0.81744 | 0.81744 | 0.0 | 2.21 Comm | 0.35586 | 0.35586 | 0.35586 | 0.0 | 0.96 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.06 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.00 Other | | 1.368 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831693 -408.89106 -408.89106 367.07742 -515.48003 -219.6639 1836.3762 -408.89106 0 831700 -408.89715 -408.89715 354.12688 285.20019 -196.74184 973.92227 -408.89715 0 831800 -408.89966 -408.89966 28.41167 39.651275 7.0675319 38.516203 -408.89966 0 831900 -408.89972 -408.89972 -1.1110524 6.1057668 -3.9730924 -5.4658317 -408.89972 0 832000 -408.89972 -408.89972 -3.292944 -4.3828848 -4.0666119 -1.4293352 -408.89972 0 832100 -408.89972 -408.89972 -0.0040427555 0.0061673648 -0.014729722 -0.0035659094 -408.89972 0 832200 -408.89972 -408.89972 0.0063752157 0.0010913143 0.0090484417 0.0089858912 -408.89972 0 832300 -408.89972 -408.89972 -3.5688249e-06 1.1652153e-06 -5.8810382e-06 -5.9906517e-06 -408.89972 0 832400 -408.89972 -408.89972 -5.126388e-08 -2.3119082e-07 -2.1635266e-08 9.9034449e-08 -408.89972 0 832500 -408.89972 -408.89972 4.0630187e-08 7.3991681e-08 -4.3011218e-08 9.0910099e-08 -408.89972 0 832580 -408.89972 -408.89972 -5.4495879e-09 -1.8924262e-08 -5.502784e-09 8.0782825e-09 -408.89972 0 Loop time of 41.404 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 = -408.891060811 -408.899723512 -408.899723512 Force two-norm initial, final = 1.70866 1.94866e-11 Force max component initial, final = 1.56265 1.61127e-11 Final line search alpha, max atom move = 1 1.61127e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.252 | 38.252 | 38.252 | 0.0 | 92.39 Neigh | 1.2078 | 1.2078 | 1.2078 | 0.0 | 2.92 Comm | 0.58179 | 0.58179 | 0.58179 | 0.0 | 1.41 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 1.36 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 105 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 : 832580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832580 -408.89255 -408.89255 15.43253 -0.72816247 -24.618822 71.644574 -408.89255 0 832600 -408.89256 -408.89256 3.2081139 4.0613868 -9.4194163 14.982371 -408.89256 0 832700 -408.89256 -408.89256 -0.14494161 0.042118585 -0.17157214 -0.30537129 -408.89256 0 832800 -408.89256 -408.89256 -0.062661201 -0.073206703 0.048340738 -0.16311764 -408.89256 0 832900 -408.89256 -408.89256 -0.0010628617 -0.0108907 0.0079920392 -0.00028992463 -408.89256 0 833000 -408.89256 -408.89256 1.7569259e-06 -5.4056003e-07 4.3409263e-06 1.4704115e-06 -408.89256 0 833100 -408.89256 -408.89256 -4.8054946e-09 5.1045328e-09 -1.439277e-08 -5.1282471e-09 -408.89256 0 833158 -408.89256 -408.89256 6.7757535e-09 3.4878042e-09 2.2025321e-09 1.4636924e-08 -408.89256 0 Loop time of 26.1179 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 = -408.892548021 -408.892561284 -408.892561284 Force two-norm initial, final = 0.067234 1.82943e-11 Force max component initial, final = 0.0609854 1.24592e-11 Final line search alpha, max atom move = 1 1.24592e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.711 | 24.711 | 24.711 | 0.0 | 94.61 Neigh | 0.096951 | 0.096951 | 0.096951 | 0.0 | 0.37 Comm | 0.27599 | 0.27599 | 0.27599 | 0.0 | 1.06 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.08 Other | | 1.012 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833158 -408.71305 -408.71305 350.13641 -533.41395 -172.29508 1756.1183 -408.71305 0 833200 -408.72044 -408.72044 -6.9911982 -6.6923337 5.8442889 -20.12555 -408.72044 0 833300 -408.72075 -408.72075 1.6609113 -3.8505327 5.117338 3.7159285 -408.72075 0 833400 -408.72076 -408.72076 0.8460196 0.80815232 3.4528886 -1.7229822 -408.72076 0 833500 -408.72076 -408.72076 0.12031618 0.34751749 -0.12341433 0.13684539 -408.72076 0 833600 -408.72076 -408.72076 -0.0042034091 0.0070625703 -0.0077763748 -0.011896423 -408.72076 0 833700 -408.72076 -408.72076 -0.00032632551 -0.0010869691 0.00088528127 -0.00077728866 -408.72076 0 833800 -408.72076 -408.72076 -3.040437e-05 -0.00016790173 0.00015447994 -7.7791323e-05 -408.72076 0 833900 -408.72076 -408.72076 -1.1637187e-07 -1.5210785e-07 -2.5826991e-07 6.1262154e-08 -408.72076 0 834000 -408.72076 -408.72076 -2.3047745e-08 -1.3799023e-08 -1.9087591e-08 -3.625662e-08 -408.72076 0 834055 -408.72076 -408.72076 4.5130162e-09 6.7420454e-09 -4.9012529e-09 1.1698256e-08 -408.72076 0 Loop time of 41.5376 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 = -408.713053273 -408.720758446 -408.720758446 Force two-norm initial, final = 1.6389 1.40755e-11 Force max component initial, final = 1.49487 9.95618e-12 Final line search alpha, max atom move = 1 9.95618e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.48 | 38.48 | 38.48 | 0.0 | 92.64 Neigh | 0.80257 | 0.80257 | 0.80257 | 0.0 | 1.93 Comm | 0.49776 | 0.49776 | 0.49776 | 0.0 | 1.20 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.01 Other | | 1.755 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 834055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834055 -408.55948 -408.55948 315.07381 -520.13746 -131.79216 1597.151 -408.55948 0 834100 -408.56554 -408.56554 43.354126 69.951971 7.3094017 52.801006 -408.56554 0 834200 -408.56575 -408.56575 -0.5169277 4.7470394 -6.3990634 0.10124093 -408.56575 0 834300 -408.56575 -408.56575 -1.656971 -2.9880089 -6.3160179 4.3331137 -408.56575 0 834400 -408.56575 -408.56575 0.90355233 0.39000041 2.0518478 0.26880877 -408.56575 0 834500 -408.56575 -408.56575 -0.24841059 -0.28695662 0.06262105 -0.5208962 -408.56575 0 834600 -408.56575 -408.56575 -0.00044994846 -0.0043779729 0.00035309357 0.0026750339 -408.56575 0 834700 -408.56575 -408.56575 4.3485308e-05 -2.4359171e-05 -1.4470936e-05 0.00016928603 -408.56575 0 834800 -408.56575 -408.56575 4.0198317e-08 3.3372987e-08 4.7556471e-08 3.9665493e-08 -408.56575 0 834841 -408.56575 -408.56575 -4.8758118e-08 -5.6592127e-08 -3.0190044e-08 -5.9492183e-08 -408.56575 0 Loop time of 36.1573 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 = -408.559477357 -408.565752679 -408.565752679 Force two-norm initial, final = 1.49696 1.48674e-10 Force max component initial, final = 1.35998 5.06505e-11 Final line search alpha, max atom move = 1 5.06505e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.401 | 33.401 | 33.401 | 0.0 | 92.38 Neigh | 0.82628 | 0.82628 | 0.82628 | 0.0 | 2.29 Comm | 0.6147 | 0.6147 | 0.6147 | 0.0 | 1.70 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.00 Other | | 1.313 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 834841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834841 -408.42672 -408.42672 274.4773 -474.8214 -98.278549 1396.5319 -408.42672 0 834900 -408.43137 -408.43137 24.718517 -40.858974 78.192398 36.822126 -408.43137 0 835000 -408.43144 -408.43144 -4.0455934 -14.67452 3.4377819 -0.90004192 -408.43144 0 835100 -408.43144 -408.43144 1.4084225 1.5898424 0.018913578 2.6165116 -408.43144 0 835200 -408.43144 -408.43144 -0.15699792 -0.15604784 -0.25758222 -0.057363716 -408.43144 0 835300 -408.43144 -408.43144 0.018595935 0.11955357 -0.13219762 0.068431854 -408.43144 0 835400 -408.43144 -408.43144 0.0093454947 0.0060960738 0.0026229388 0.019317472 -408.43144 0 835500 -408.43144 -408.43144 0.0042018485 0.022707665 -0.01985108 0.0097489596 -408.43144 0 835600 -408.43144 -408.43144 -5.787365e-07 -0.00046961861 0.00013922083 0.00032866158 -408.43144 0 835700 -408.43144 -408.43144 7.1445247e-09 8.8118124e-08 2.1625994e-08 -8.8310544e-08 -408.43144 0 835800 -408.43144 -408.43144 -1.0148136e-08 -9.986557e-09 -1.7907174e-08 -2.5506765e-09 -408.43144 0 835822 -408.43144 -408.43144 8.8523782e-09 1.3137498e-08 -5.9023454e-09 1.9321982e-08 -408.43144 0 Loop time of 44.8645 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.42672367 -408.431443801 -408.431443801 Force two-norm initial, final = 1.31249 2.07594e-11 Force max component initial, final = 1.18951 1.64558e-11 Final line search alpha, max atom move = 1 1.64558e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.761 | 41.761 | 41.761 | 0.0 | 93.08 Neigh | 0.88423 | 0.88423 | 0.88423 | 0.0 | 1.97 Comm | 0.52584 | 0.52584 | 0.52584 | 0.0 | 1.17 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.00 Other | | 1.691 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 82 Dangerous builds = 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 : 835822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835822 -408.31734 -408.31734 229.09667 -403.8172 -71.361679 1162.4689 -408.31734 0 835900 -408.32052 -408.32052 -11.149815 -6.1097096 -30.220303 2.8805671 -408.32052 0 836000 -408.32056 -408.32056 -1.2005978 3.3226643 -4.7986916 -2.1257662 -408.32056 0 836100 -408.32057 -408.32057 0.71347901 -0.24275315 0.099329719 2.2838605 -408.32057 0 836200 -408.32057 -408.32057 -0.54635557 -1.0730192 0.20063878 -0.76668631 -408.32057 0 836300 -408.32057 -408.32057 -0.0031707879 -0.004788606 -0.0021974082 -0.0025263496 -408.32057 0 836400 -408.32057 -408.32057 0.0020730272 0.0043991989 1.2490095e-05 0.0018073925 -408.32057 0 836500 -408.32057 -408.32057 -3.3964791e-05 -2.5741574e-05 2.9959248e-05 -0.00010611205 -408.32057 0 836600 -408.32057 -408.32057 -1.7645649e-07 -2.6305191e-07 -2.0468762e-07 -6.1629924e-08 -408.32057 0 836683 -408.32057 -408.32057 2.6456684e-10 1.8996909e-09 1.4283268e-09 -2.5343171e-09 -408.32057 0 Loop time of 39.4585 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 = -408.317338115 -408.320565427 -408.320565427 Force two-norm initial, final = 1.09372 4.97425e-12 Force max component initial, final = 0.990403 2.15901e-12 Final line search alpha, max atom move = 1 2.15901e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.778 | 36.778 | 36.778 | 0.0 | 93.21 Neigh | 0.73505 | 0.73505 | 0.73505 | 0.0 | 1.86 Comm | 0.52314 | 0.52314 | 0.52314 | 0.0 | 1.33 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.022386 | 0.022386 | 0.022386 | 0.0 | 0.06 Other | | 1.4 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 58 Dangerous builds = 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 : 836683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836683 -408.23309 -408.23309 171.86305 -324.59643 -52.921802 893.10739 -408.23309 0 836700 -408.23472 -408.23472 15.232306 139.68247 -200.38315 106.39759 -408.23472 0 836800 -408.235 -408.235 9.8594239 11.129463 18.869359 -0.42055041 -408.235 0 836900 -408.235 -408.235 -0.92169701 -1.2699447 1.0266957 -2.5218421 -408.235 0 837000 -408.23501 -408.23501 -0.71159056 0.062891959 0.11809341 -2.3157571 -408.23501 0 837100 -408.23501 -408.23501 -0.11586 0.11695228 -0.60314499 0.13861269 -408.23501 0 837200 -408.23501 -408.23501 -0.0010809508 -0.0020697207 -0.0088674178 0.0076942862 -408.23501 0 837300 -408.23501 -408.23501 -0.00019089695 -0.0013910609 -0.0017551269 0.002573497 -408.23501 0 837400 -408.23501 -408.23501 -3.8560876e-07 -1.8098299e-06 8.9380797e-07 -2.4080431e-07 -408.23501 0 837500 -408.23501 -408.23501 -8.0445843e-08 -6.2152457e-08 -9.6595885e-08 -8.2589187e-08 -408.23501 0 837600 -408.23501 -408.23501 8.3526002e-09 -1.4510691e-09 2.6102667e-08 4.0620267e-10 -408.23501 0 837643 -408.23501 -408.23501 4.8586049e-09 -1.4650453e-09 8.3360559e-10 1.5207254e-08 -408.23501 0 Loop time of 43.7534 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.233085055 -408.235005198 -408.235005198 Force two-norm initial, final = 0.844413 1.43818e-11 Force max component initial, final = 0.761083 1.29584e-11 Final line search alpha, max atom move = 1 1.29584e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.99 | 40.99 | 40.99 | 0.0 | 93.68 Neigh | 0.50677 | 0.50677 | 0.50677 | 0.0 | 1.16 Comm | 0.58448 | 0.58448 | 0.58448 | 0.0 | 1.34 Output | 0.016745 | 0.016745 | 0.016745 | 0.0 | 0.04 Modify | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 0.00 Other | | 1.654 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837643 -408.17507 -408.17507 116.70593 -228.8279 -35.149084 614.09478 -408.17507 0 837700 -408.17596 -408.17596 -18.085103 -4.7491461 -25.684041 -23.822123 -408.17596 0 837800 -408.17599 -408.17599 0.57571053 -1.239439 3.6355281 -0.66895753 -408.17599 0 837900 -408.17599 -408.17599 -0.23731193 -0.14590372 -1.592964 1.0269319 -408.17599 0 838000 -408.17599 -408.17599 -0.0070148495 -0.10686003 -0.028219006 0.11403448 -408.17599 0 838100 -408.17599 -408.17599 -0.038445437 0.0094413308 -0.031922459 -0.092855183 -408.17599 0 838102 -408.17599 -408.17599 -0.0014561698 0.00099703092 -0.0090636974 0.0036981571 -408.17599 0 Loop time of 21.0987 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 = -408.175074388 -408.17599058 -408.17599058 Force two-norm initial, final = 0.582381 1.1667e-05 Force max component initial, final = 0.523407 7.72586e-06 Final line search alpha, max atom move = 1 7.72586e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.65 | 19.65 | 19.65 | 0.0 | 93.14 Neigh | 0.45838 | 0.45838 | 0.45838 | 0.0 | 2.17 Comm | 0.2066 | 0.2066 | 0.2066 | 0.0 | 0.98 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.00 Other | | 0.7821 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 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 : 838102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838102 -408.14398 -408.14398 65.684094 -119.07891 -17.85834 333.98953 -408.14398 0 838200 -408.14426 -408.14426 5.6008113 8.9243074 15.736796 -7.8586692 -408.14426 0 838300 -408.14426 -408.14426 0.45537799 0.84517864 -1.1895559 1.7105112 -408.14426 0 838400 -408.14426 -408.14426 -0.0053416451 -0.011832244 0.030158513 -0.034351204 -408.14426 0 838500 -408.14426 -408.14426 -0.0011412625 -0.0010949556 -0.0011320253 -0.0011968065 -408.14426 0 838600 -408.14426 -408.14426 9.3365117e-09 5.0594392e-07 -4.0508797e-07 -7.2846419e-08 -408.14426 0 838608 -408.14426 -408.14426 -3.7927287e-08 -2.7601785e-08 -4.9011036e-08 -3.7169041e-08 -408.14426 0 Loop time of 23.1008 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 = -408.143982134 -408.144259965 -408.144259965 Force two-norm initial, final = 0.315356 7.92315e-11 Force max component initial, final = 0.284701 4.17803e-11 Final line search alpha, max atom move = 1 4.17803e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.695 | 21.695 | 21.695 | 0.0 | 93.91 Neigh | 0.31267 | 0.31267 | 0.31267 | 0.0 | 1.35 Comm | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.86 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.09 Other | | 0.8738 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 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 : 838608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838608 -408.14016 -408.14016 6.4896481 -16.263528 -4.7522563 40.484728 -408.14016 0 838700 -408.14018 -408.14018 -0.88881879 -1.0966577 0.2112095 -1.7810082 -408.14018 0 838800 -408.14018 -408.14018 -0.1350557 -0.4426429 -0.01180196 0.049277756 -408.14018 0 838900 -408.14018 -408.14018 -0.020435952 -0.032060679 -0.018954454 -0.010292722 -408.14018 0 839000 -408.14018 -408.14018 -0.0032336427 -0.003630768 -0.0036811474 -0.0023890128 -408.14018 0 839100 -408.14018 -408.14018 4.7758543e-06 7.3590403e-06 2.5979102e-06 4.3706123e-06 -408.14018 0 839154 -408.14018 -408.14018 -1.0671439e-09 -2.2844689e-09 -5.9304753e-10 -3.2391515e-10 -408.14018 0 Loop time of 25.39 on 1 procs for 546 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 = -408.14015648 -408.140176434 -408.140176434 Force two-norm initial, final = 0.0443066 4.30835e-12 Force max component initial, final = 0.0345125 1.94749e-12 Final line search alpha, max atom move = 1 1.94749e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.043 | 24.043 | 24.043 | 0.0 | 94.70 Neigh | 0.072993 | 0.072993 | 0.072993 | 0.0 | 0.29 Comm | 0.38024 | 0.38024 | 0.38024 | 0.0 | 1.50 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.00 Other | | 0.8919 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 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 : 839154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839154 -408.16362 -408.16362 -48.428415 91.908911 8.3540324 -245.54819 -408.16362 0 839200 -408.16377 -408.16377 8.1578622 18.074776 3.2457139 3.1530968 -408.16377 0 839300 -408.16378 -408.16378 -0.45843058 -3.9999398 0.55271221 2.0719359 -408.16378 0 839400 -408.16378 -408.16378 -1.3522663 -1.0357079 -3.3325608 0.3114699 -408.16378 0 839500 -408.16378 -408.16378 0.65994903 0.46044021 1.1372011 0.38220574 -408.16378 0 839600 -408.16378 -408.16378 -0.018224959 -0.04741172 0.014349229 -0.021612385 -408.16378 0 839700 -408.16378 -408.16378 -0.00030516963 -0.0004484697 -0.00031009365 -0.00015694554 -408.16378 0 839726 -408.16378 -408.16378 -3.5533057e-06 -2.3306072e-07 -2.0059426e-06 -8.4209137e-06 -408.16378 0 Loop time of 27.583 on 1 procs for 572 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.163620492 -408.163780128 -408.163780128 Force two-norm initial, final = 0.233283 1.97128e-08 Force max component initial, final = 0.209327 7.17884e-09 Final line search alpha, max atom move = 1 7.17884e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.265 | 25.265 | 25.265 | 0.0 | 91.60 Neigh | 0.64637 | 0.64637 | 0.64637 | 0.0 | 2.34 Comm | 0.47779 | 0.47779 | 0.47779 | 0.0 | 1.73 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.00 Other | | 1.192 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 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 : 839726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839726 -408.21414 -408.21414 -99.433193 195.29291 25.885195 -519.47769 -408.21414 0 839800 -408.2148 -408.2148 -17.178213 -21.298019 -18.321305 -11.915317 -408.2148 0 839900 -408.21482 -408.21482 -3.2455146 -2.9317554 -0.83167459 -5.9731137 -408.21482 0 840000 -408.21482 -408.21482 -1.0864298 -0.5614472 -0.55065497 -2.1471872 -408.21482 0 840100 -408.21482 -408.21482 0.056242434 0.090517288 0.096201242 -0.017991228 -408.21482 0 840200 -408.21482 -408.21482 -0.036017549 -0.054674125 0.0015216 -0.054900122 -408.21482 0 840300 -408.21482 -408.21482 -0.0021748685 -0.0025613278 -0.0019550874 -0.0020081904 -408.21482 0 840400 -408.21482 -408.21482 -5.7508266e-06 -3.8239472e-06 -7.2354678e-06 -6.1930649e-06 -408.21482 0 840500 -408.21482 -408.21482 1.1388178e-07 -6.2173229e-07 1.2167517e-06 -2.5337411e-07 -408.21482 0 840530 -408.21482 -408.21482 1.3290627e-08 8.1703461e-09 2.7792219e-08 3.9093147e-09 -408.21482 0 Loop time of 37.467 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.214143618 -408.214822152 -408.214822152 Force two-norm initial, final = 0.49293 4.13836e-11 Force max component initial, final = 0.442826 2.36895e-11 Final line search alpha, max atom move = 1 2.36895e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.534 | 34.534 | 34.534 | 0.0 | 92.17 Neigh | 0.90184 | 0.90184 | 0.90184 | 0.0 | 2.41 Comm | 0.58234 | 0.58234 | 0.58234 | 0.0 | 1.55 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.06 Other | | 1.426 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 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 : 840530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840530 -408.29113 -408.29113 -151.79003 288.65682 41.905091 -785.932 -408.29113 0 840600 -408.29263 -408.29263 15.111747 -3.0980327 38.225942 10.207331 -408.29263 0 840700 -408.29268 -408.29268 -1.4867001 0.29116424 0.83154566 -5.5828103 -408.29268 0 840800 -408.29268 -408.29268 -1.6569827 -3.0778383 0.60386106 -2.4969708 -408.29268 0 840900 -408.29268 -408.29268 0.11651589 0.24819676 -0.088179551 0.18953046 -408.29268 0 840959 -408.29268 -408.29268 -0.010118295 -0.0029981605 -0.0094076824 -0.017949043 -408.29268 0 Loop time of 20.3002 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 = -408.291130587 -408.292679981 -408.292679981 Force two-norm initial, final = 0.743493 1.79523e-05 Force max component initial, final = 0.669893 1.52998e-05 Final line search alpha, max atom move = 1 1.52998e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 90.71 Neigh | 0.86528 | 0.86528 | 0.86528 | 0.0 | 4.26 Comm | 0.32681 | 0.32681 | 0.32681 | 0.0 | 1.61 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.09 Other | | 0.6761 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 76 Dangerous builds = 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 : 840959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840959 -408.39359 -408.39359 -206.11711 361.01331 60.438416 -1039.803 -408.39359 0 841000 -408.39608 -408.39608 -71.729444 -83.774038 -4.3143727 -127.09992 -408.39608 0 841100 -408.39631 -408.39631 0.46584626 -22.552699 24.416654 -0.46641553 -408.39631 0 841200 -408.39632 -408.39632 -1.3273013 1.6555623 -3.4515527 -2.1859136 -408.39632 0 841300 -408.39632 -408.39632 -1.1261844 0.060743451 -2.493805 -0.94549167 -408.39632 0 841400 -408.39632 -408.39632 0.0045041918 0.045793059 0.02556007 -0.057840553 -408.39632 0 841500 -408.39632 -408.39632 -0.00034788861 -0.0019658241 -0.00071429518 0.0016364534 -408.39632 0 841600 -408.39632 -408.39632 -5.8848799e-05 2.9334118e-05 -7.6504219e-05 -0.0001293763 -408.39632 0 841700 -408.39632 -408.39632 3.5412964e-07 3.9531335e-07 -4.8494564e-07 1.1520212e-06 -408.39632 0 841800 -408.39632 -408.39632 1.898044e-08 -1.6714313e-08 3.021301e-08 4.3442623e-08 -408.39632 0 841802 -408.39632 -408.39632 -6.4293774e-10 2.240139e-09 1.513389e-09 -5.6823412e-09 -408.39632 0 Loop time of 39.3406 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.393593584 -408.396317516 -408.396317516 Force two-norm initial, final = 0.977657 8.28214e-12 Force max component initial, final = 0.88614 4.84298e-12 Final line search alpha, max atom move = 1 4.84298e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.283 | 36.283 | 36.283 | 0.0 | 92.23 Neigh | 1.0586 | 1.0586 | 1.0586 | 0.0 | 2.69 Comm | 0.67735 | 0.67735 | 0.67735 | 0.0 | 1.72 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.00 Other | | 1.319 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 96 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 : 841802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841802 -408.51998 -408.51998 -250.03566 424.13873 84.725981 -1258.9717 -408.51998 0 841900 -408.52398 -408.52398 29.253573 9.675612 52.859671 25.225435 -408.52398 0 842000 -408.52407 -408.52407 -3.2706647 -4.3111291 -5.6031873 0.10232235 -408.52407 0 842100 -408.52408 -408.52408 -0.67507168 -0.32325035 -0.74216911 -0.95979558 -408.52408 0 842200 -408.52408 -408.52408 -0.034075228 0.019939892 0.015473345 -0.13763892 -408.52408 0 842300 -408.52408 -408.52408 9.3878257e-05 -0.00023673131 -0.00024663121 0.0007649973 -408.52408 0 842343 -408.52408 -408.52408 2.0440844e-05 4.8283152e-05 0.00010186867 -8.8829295e-05 -408.52408 0 Loop time of 25.7243 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 = -408.519984022 -408.524076345 -408.524076345 Force two-norm initial, final = 1.18132 2.41872e-07 Force max component initial, final = 1.07269 8.67792e-08 Final line search alpha, max atom move = 1 8.67792e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 91.21 Neigh | 1.0453 | 1.0453 | 1.0453 | 0.0 | 4.06 Comm | 0.40621 | 0.40621 | 0.40621 | 0.0 | 1.58 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.00 Other | | 0.8071 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 842343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842343 -408.66799 -408.66799 -285.60499 474.27447 113.84938 -1444.9388 -408.66799 0 842400 -408.67318 -408.67318 59.134197 87.241247 123.28603 -33.124684 -408.67318 0 842500 -408.67351 -408.67351 41.089117 63.514663 1.8727475 57.879941 -408.67351 0 842600 -408.67352 -408.67352 0.044126603 -1.8157632 -1.6960874 3.6442304 -408.67352 0 842700 -408.67352 -408.67352 0.1303753 -0.64398705 1.4948837 -0.45977077 -408.67352 0 842800 -408.67352 -408.67352 -0.069492216 -0.028537905 -0.14249975 -0.037438997 -408.67352 0 842872 -408.67352 -408.67352 0.0055012658 0.01397983 0.0047661179 -0.0022421501 -408.67352 0 Loop time of 25.2761 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.667987071 -408.673519883 -408.673519883 Force two-norm initial, final = 1.35411 1.36825e-05 Force max component initial, final = 1.23083 1.19025e-05 Final line search alpha, max atom move = 1 1.19025e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.724 | 22.724 | 22.724 | 0.0 | 89.90 Neigh | 1.3046 | 1.3046 | 1.3046 | 0.0 | 5.16 Comm | 0.35758 | 0.35758 | 0.35758 | 0.0 | 1.41 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.00 Other | | 0.888 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 842872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842872 -408.83417 -408.83417 -318.37877 493.20445 148.96621 -1597.307 -408.83417 0 842900 -408.84018 -408.84018 17.995682 -169.49466 124.08804 99.39367 -408.84018 0 843000 -408.84106 -408.84106 -6.5510721 -0.78574251 -13.429981 -5.4374929 -408.84106 0 843100 -408.84108 -408.84108 -0.20004711 -0.53684572 1.7213175 -1.7846131 -408.84108 0 843200 -408.84108 -408.84108 0.19879666 1.7581065 -0.56499765 -0.59671889 -408.84108 0 843300 -408.84108 -408.84108 0.0021011059 0.0019703166 0.0038583562 0.00047464509 -408.84108 0 843400 -408.84108 -408.84108 -1.0843051e-06 3.7606939e-07 -4.0151386e-06 3.8615407e-07 -408.84108 0 843500 -408.84108 -408.84108 5.7111584e-08 -2.3941382e-07 2.8948388e-07 1.2126469e-07 -408.84108 0 843569 -408.84108 -408.84108 4.8774879e-09 -8.1161738e-10 8.3486454e-09 7.0954357e-09 -408.84108 0 Loop time of 32.4176 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 = -408.834168921 -408.841079392 -408.841079392 Force two-norm initial, final = 1.49095 1.34342e-11 Force max component initial, final = 1.36023 7.10769e-12 Final line search alpha, max atom move = 1 7.10769e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.936 | 29.936 | 29.936 | 0.0 | 92.35 Neigh | 0.96839 | 0.96839 | 0.96839 | 0.0 | 2.99 Comm | 0.43607 | 0.43607 | 0.43607 | 0.0 | 1.35 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.00 Other | | 1.075 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843569 -409.01388 -409.01388 -338.29445 484.59253 192.60381 -1692.0797 -409.01388 0 843600 -409.02103 -409.02103 -99.558068 -40.954521 -230.98642 -26.733259 -409.02103 0 843700 -409.02182 -409.02182 -33.861257 -55.304857 5.0252234 -51.304137 -409.02182 0 843800 -409.02187 -409.02187 0.22014215 -1.1187768 1.9090271 -0.12982388 -409.02187 0 843900 -409.02187 -409.02187 -0.67842129 0.039743036 -1.1300989 -0.94490798 -409.02187 0 844000 -409.02187 -409.02187 -0.0037278026 0.096405132 -0.058209029 -0.049379511 -409.02187 0 844097 -409.02187 -409.02187 0.00049663223 -0.0015753506 -0.00059326148 0.0036585088 -409.02187 0 Loop time of 25.3376 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 = -409.013882735 -409.021871897 -409.021871897 Force two-norm initial, final = 1.57424 3.45683e-06 Force max component initial, final = 1.44048 3.11514e-06 Final line search alpha, max atom move = 1 3.11514e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.735 | 22.735 | 22.735 | 0.0 | 89.73 Neigh | 1.2755 | 1.2755 | 1.2755 | 0.0 | 5.03 Comm | 0.52113 | 0.52113 | 0.52113 | 0.0 | 2.06 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.00 Other | | 0.8041 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844097 -409.20095 -409.20095 -347.68274 436.51784 244.89664 -1724.4627 -409.20095 0 844100 -409.20524 -409.20524 -572.80713 -2109.6651 77.016865 314.22682 -409.20524 0 844200 -409.20948 -409.20948 0.68450281 -1.2555358 4.0946803 -0.78563602 -409.20948 0 844300 -409.20951 -409.20951 -4.3562474 -7.7500943 -0.7995588 -4.5190891 -409.20951 0 844400 -409.20951 -409.20951 0.29106179 0.23400094 0.97998321 -0.34079878 -409.20951 0 844500 -409.20951 -409.20951 0.09728092 -0.270591 -0.10184838 0.66428214 -409.20951 0 844585 -409.20951 -409.20951 -0.00024714031 -0.00060669941 0.00061461798 -0.00074933951 -409.20951 0 Loop time of 22.8103 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 = -409.200953289 -409.209514024 -409.209514024 Force two-norm initial, final = 1.5981 2.55758e-06 Force max component initial, final = 1.46757 6.37858e-07 Final line search alpha, max atom move = 1 6.37858e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.889 | 20.889 | 20.889 | 0.0 | 91.58 Neigh | 0.81955 | 0.81955 | 0.81955 | 0.0 | 3.59 Comm | 0.23736 | 0.23736 | 0.23736 | 0.0 | 1.04 Output | 0.020593 | 0.020593 | 0.020593 | 0.0 | 0.09 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.00 Other | | 0.8429 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 844585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844585 -409.38756 -409.38756 -342.62803 349.81226 306.84186 -1684.5382 -409.38756 0 844600 -409.39447 -409.39447 8.2080336 41.491954 -6.6328903 -10.234962 -409.39447 0 844700 -409.39597 -409.39597 4.3594352 -13.700828 13.160835 13.618299 -409.39597 0 844800 -409.39599 -409.39599 0.029474544 -1.4693819 -3.8617954 5.4196008 -409.39599 0 844900 -409.39599 -409.39599 -1.8770937 -0.49910422 -1.3372181 -3.7949588 -409.39599 0 845000 -409.39599 -409.39599 -0.049651929 -0.0303444 -0.062050121 -0.056561264 -409.39599 0 845100 -409.39599 -409.39599 0.0002539362 0.0011919591 -6.7319791e-05 -0.00036283072 -409.39599 0 845145 -409.39599 -409.39599 4.2185745e-07 -7.3081291e-06 -5.4119138e-06 1.3985615e-05 -409.39599 0 Loop time of 26.3248 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 = -409.387561441 -409.395993481 -409.395993481 Force two-norm initial, final = 1.55694 2.80928e-08 Force max component initial, final = 1.43313 1.19013e-08 Final line search alpha, max atom move = 1 1.19013e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.743 | 23.743 | 23.743 | 0.0 | 90.19 Neigh | 1.0605 | 1.0605 | 1.0605 | 0.0 | 4.03 Comm | 0.3616 | 0.3616 | 0.3616 | 0.0 | 1.37 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.01 Other | | 1.159 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 845145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845145 -409.56453 -409.56453 -321.99639 227.62585 377.51252 -1571.1275 -409.56453 0 845200 -409.5718 -409.5718 -0.65465443 52.166428 -26.370139 -27.760252 -409.5718 0 845300 -409.57205 -409.57205 1.4041653 2.9524632 2.6532372 -1.3932045 -409.57205 0 845400 -409.57206 -409.57206 -0.4978542 -1.1546116 -0.76559881 0.42664779 -409.57206 0 845500 -409.57206 -409.57206 0.9970427 2.3753143 -1.2052849 1.8210987 -409.57206 0 845600 -409.57206 -409.57206 -0.27553616 -0.41589803 -0.43177245 0.021061995 -409.57206 0 845700 -409.57206 -409.57206 0.065485934 0.015363815 -0.020400814 0.2014948 -409.57206 0 845800 -409.57206 -409.57206 -0.74362119 -0.56910117 -0.72376425 -0.93799815 -409.57206 0 845900 -409.57206 -409.57206 0.01737406 0.0055875822 0.017927533 0.028607065 -409.57206 0 845999 -409.57206 -409.57206 0.00091506045 -0.0052997822 0.014467541 -0.0064225777 -409.57206 0 Loop time of 39.5134 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 = -409.564527447 -409.572055991 -409.572055991 Force two-norm initial, final = 1.45428 1.4279e-05 Force max component initial, final = 1.33623 1.23e-05 Final line search alpha, max atom move = 1 1.23e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.607 | 36.607 | 36.607 | 0.0 | 92.65 Neigh | 0.73026 | 0.73026 | 0.73026 | 0.0 | 1.85 Comm | 0.6799 | 0.6799 | 0.6799 | 0.0 | 1.72 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.022364 | 0.022364 | 0.022364 | 0.0 | 0.06 Other | | 1.473 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 845999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845999 -409.722 -409.722 -284.20663 67.355851 450.8368 -1370.8126 -409.722 0 846000 -409.72241 -409.72241 198.60868 153.81869 233.21723 208.79013 -409.72241 0 846100 -409.72789 -409.72789 -0.60469215 1.2513913 -16.43699 13.371522 -409.72789 0 846200 -409.72792 -409.72792 2.4135438 3.5248754 0.57208085 3.1436751 -409.72792 0 846300 -409.72792 -409.72792 -0.49176069 0.34903877 -1.1852253 -0.63909557 -409.72792 0 846400 -409.72792 -409.72792 -0.036643556 0.14153562 -0.14811636 -0.10334993 -409.72792 0 846500 -409.72792 -409.72792 0.054122812 0.049639203 0.094555694 0.01817354 -409.72792 0 846552 -409.72792 -409.72792 0.0057689326 0.0027482529 0.00018172553 0.014376819 -409.72792 0 Loop time of 26.0877 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 = -409.722002875 -409.727923441 -409.727923441 Force two-norm initial, final = 1.28697 2.53452e-05 Force max component initial, final = 1.16554 1.22271e-05 Final line search alpha, max atom move = 1 1.22271e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.699 | 23.699 | 23.699 | 0.0 | 90.84 Neigh | 0.92249 | 0.92249 | 0.92249 | 0.0 | 3.54 Comm | 0.47935 | 0.47935 | 0.47935 | 0.0 | 1.84 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.00 Other | | 0.9854 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846552 -409.85062 -409.85062 -236.26493 -125.25762 526.09954 -1109.6367 -409.85062 0 846600 -409.85431 -409.85431 40.813685 76.407189 -1.624382 47.658246 -409.85431 0 846700 -409.85459 -409.85459 -5.2498757 -13.321271 -6.9667505 4.5383941 -409.85459 0 846800 -409.8546 -409.8546 -1.0261861 -3.2316853 -0.36213075 0.51525783 -409.8546 0 846900 -409.8546 -409.8546 -0.28587198 0.36138582 -0.89557353 -0.32342823 -409.8546 0 847000 -409.8546 -409.8546 0.00046492126 0.0069537442 -0.003805888 -0.0017530924 -409.8546 0 847008 -409.8546 -409.8546 0.0061897677 0.01604893 0.014624523 -0.01210415 -409.8546 0 Loop time of 21.7837 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 = -409.850615977 -409.854597826 -409.854597826 Force two-norm initial, final = 1.09499 2.34913e-05 Force max component initial, final = 0.943257 1.36403e-05 Final line search alpha, max atom move = 1 1.36403e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 90.48 Neigh | 1.0899 | 1.0899 | 1.0899 | 0.0 | 5.00 Comm | 0.31101 | 0.31101 | 0.31101 | 0.0 | 1.43 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.01 Other | | 0.6706 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 847008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847008 -409.94339 -409.94339 -166.24787 -309.76567 594.77748 -783.75541 -409.94339 0 847100 -409.94547 -409.94547 -1.4924133 -9.8240187 4.0710505 1.2757282 -409.94547 0 847200 -409.94552 -409.94552 -1.5836853 -4.1474209 -4.1728459 3.5692109 -409.94552 0 847300 -409.94552 -409.94552 -0.3268075 -0.18226339 -0.34067561 -0.45748351 -409.94552 0 847394 -409.94552 -409.94552 -0.00010493524 0.0046873107 -0.0023559672 -0.0026461493 -409.94552 0 Loop time of 18.7283 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943393051 -409.94551742 -409.94551742 Force two-norm initial, final = 0.90529 7.17259e-06 Force max component initial, final = 0.666114 3.98381e-06 Final line search alpha, max atom move = 1 3.98381e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 88.26 Neigh | 1.1467 | 1.1467 | 1.1467 | 0.0 | 6.12 Comm | 0.22726 | 0.22726 | 0.22726 | 0.0 | 1.21 Output | 0.020557 | 0.020557 | 0.020557 | 0.0 | 0.11 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.00 Other | | 0.8029 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 847394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847394 -409.99712 -409.99712 -96.285856 -483.63398 646.96302 -452.18661 -409.99712 0 847400 -409.99771 -409.99771 -66.064259 2.4239783 -90.776121 -109.84063 -409.99771 0 847500 -409.99796 -409.99796 -2.3699141 2.200397 -8.6858476 -0.62429157 -409.99796 0 847600 -409.99796 -409.99796 0.27689924 0.39162502 -0.53490541 0.9739781 -409.99796 0 847700 -409.99796 -409.99796 -0.028068714 0.29882694 0.37790435 -0.76093742 -409.99796 0 847800 -409.99796 -409.99796 -0.017160178 -0.079340805 -0.073607212 0.10146748 -409.99796 0 847900 -409.99796 -409.99796 0.00017311581 -0.00050118055 0.00080115951 0.00021936847 -409.99796 0 848000 -409.99796 -409.99796 3.6054651e-05 0.00010219221 -1.1837274e-05 1.7809014e-05 -409.99796 0 848100 -409.99796 -409.99796 -7.3576001e-08 -9.9619488e-08 -6.7145786e-08 -5.396273e-08 -409.99796 0 848170 -409.99796 -409.99796 3.0363267e-08 8.4925296e-08 6.6454554e-08 -6.0290049e-08 -409.99796 0 Loop time of 35.7177 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 = -409.99711957 -409.997963798 -409.997963798 Force two-norm initial, final = 0.797738 1.09179e-10 Force max component initial, final = 0.549785 7.21822e-11 Final line search alpha, max atom move = 1 7.21822e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.254 | 33.254 | 33.254 | 0.0 | 93.10 Neigh | 0.75077 | 0.75077 | 0.75077 | 0.0 | 2.10 Comm | 0.55141 | 0.55141 | 0.55141 | 0.0 | 1.54 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 1.159 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848170 -410.01351 -410.01351 -28.854492 -625.8729 674.72175 -135.41232 -410.01351 0 848200 -410.01378 -410.01378 -2.2663556 -17.832105 -1.2841367 12.317175 -410.01378 0 848300 -410.01379 -410.01379 -0.32643104 0.87764599 -3.3088147 1.4518755 -410.01379 0 848400 -410.01379 -410.01379 -0.047361197 0.0012528118 -0.14026831 -0.0030680901 -410.01379 0 848500 -410.01379 -410.01379 -4.2934004e-05 0.0059217058 -0.015882152 0.0098316444 -410.01379 0 848600 -410.01379 -410.01379 -2.2347911e-05 -5.3081271e-05 3.7348779e-05 -5.131124e-05 -410.01379 0 848700 -410.01379 -410.01379 -1.9569035e-08 -7.7792128e-07 6.5250997e-07 6.6704206e-08 -410.01379 0 848800 -410.01379 -410.01379 -3.5896325e-08 -3.5196564e-08 -9.3642232e-08 2.1149821e-08 -410.01379 0 848842 -410.01379 -410.01379 -1.8943995e-09 3.4137649e-10 -4.7072431e-09 -1.3173319e-09 -410.01379 0 Loop time of 30.4712 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 = -410.013507128 -410.013789005 -410.013789005 Force two-norm initial, final = 0.791773 8.63822e-12 Force max component initial, final = 0.573333 3.99832e-12 Final line search alpha, max atom move = 1 3.99832e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.815 | 28.815 | 28.815 | 0.0 | 94.56 Neigh | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.56 Comm | 0.29071 | 0.29071 | 0.29071 | 0.0 | 0.95 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.00 Other | | 1.194 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 848842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848842 -409.99855 -409.99855 28.649802 -718.18153 672.38224 131.7487 -409.99855 0 848900 -409.99884 -409.99884 -6.1711598 -10.187062 -2.3504845 -5.9759326 -409.99884 0 849000 -409.99885 -409.99885 -0.37645866 -0.74650498 -0.23622402 -0.14664699 -409.99885 0 849100 -409.99885 -409.99885 -0.0050226201 -0.045978083 0.0033517353 0.027558487 -409.99885 0 849200 -409.99885 -409.99885 -1.6679971e-05 -3.0339247e-05 -3.5956247e-05 1.6255581e-05 -409.99885 0 849219 -409.99885 -409.99885 7.5614452e-05 0.00010473297 0.00011983693 2.2734559e-06 -409.99885 0 Loop time of 17.2167 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 = -409.998551158 -409.998845297 -409.998845297 Force two-norm initial, final = 0.844493 3.87315e-07 Force max component initial, final = 0.610249 1.0279e-07 Final line search alpha, max atom move = 1 1.0279e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 94.23 Neigh | 0.19906 | 0.19906 | 0.19906 | 0.0 | 1.16 Comm | 0.26045 | 0.26045 | 0.26045 | 0.0 | 1.51 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.01 Other | | 0.5334 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 849219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849219 -409.96095 -409.96095 69.824647 -756.89466 641.43433 324.93428 -409.96095 0 849300 -409.96151 -409.96151 10.57975 18.395014 10.197337 3.1468992 -409.96151 0 849400 -409.96152 -409.96152 0.12474816 -0.088327703 0.56143315 -0.098860964 -409.96152 0 849500 -409.96152 -409.96152 -0.13900491 0.1155389 -0.394477 -0.13807664 -409.96152 0 849600 -409.96152 -409.96152 5.2808865e-05 -0.0018192784 0.0067919875 -0.0048142825 -409.96152 0 849700 -409.96152 -409.96152 4.3824254e-06 0.00065014755 -0.00091496495 0.00027796468 -409.96152 0 849714 -409.96152 -409.96152 -1.6187998e-06 -9.3360906e-06 -4.1949089e-06 8.6745999e-06 -409.96152 0 Loop time of 23.0928 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 = -409.960949606 -409.961515954 -409.961515954 Force two-norm initial, final = 0.892198 4.71032e-08 Force max component initial, final = 0.643158 1.15152e-08 Final line search alpha, max atom move = 1 1.15152e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.298 | 21.298 | 21.298 | 0.0 | 92.23 Neigh | 0.71063 | 0.71063 | 0.71063 | 0.0 | 3.08 Comm | 0.29492 | 0.29492 | 0.29492 | 0.0 | 1.28 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.00 Other | | 0.7878 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 849714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849714 -409.91032 -409.91032 95.31063 -738.80432 583.76621 440.97 -409.91032 0 849800 -409.91112 -409.91112 4.9660182 2.1709368 14.895437 -2.1683193 -409.91112 0 849900 -409.91113 -409.91113 -0.71973377 0.88904024 -0.87943489 -2.1688067 -409.91113 0 850000 -409.91113 -409.91113 0.11719303 -0.30975708 0.17315681 0.48817937 -409.91113 0 850100 -409.91113 -409.91113 0.0021899461 -0.063372528 -0.083709084 0.15365145 -409.91113 0 850180 -409.91113 -409.91113 -0.00020743871 -0.0021969709 -0.0022187672 0.0037934219 -409.91113 0 Loop time of 21.5823 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 = -409.910319123 -409.911125725 -409.911125725 Force two-norm initial, final = 0.892694 1.06886e-05 Force max component initial, final = 0.627817 3.22327e-06 Final line search alpha, max atom move = 1 3.22327e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 93.20 Neigh | 0.45099 | 0.45099 | 0.45099 | 0.0 | 2.09 Comm | 0.29281 | 0.29281 | 0.29281 | 0.0 | 1.36 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.7234 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 850180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850180 -409.85576 -409.85576 107.06713 -667.04224 506.13782 482.10581 -409.85576 0 850200 -409.85654 -409.85654 -11.362904 -26.020045 -42.975675 34.907008 -409.85654 0 850300 -409.85662 -409.85662 0.44656879 0.03056587 0.39080116 0.91833933 -409.85662 0 850400 -409.85662 -409.85662 0.18607642 0.33916761 0.19530566 0.023755998 -409.85662 0 850500 -409.85662 -409.85662 0.062526887 0.13332208 0.049059155 0.0051994257 -409.85662 0 850600 -409.85662 -409.85662 -0.00012602814 0.0036673918 0.0027309591 -0.0067764353 -409.85662 0 850700 -409.85662 -409.85662 6.8037472e-05 -3.8933927e-05 -2.229048e-05 0.00026533682 -409.85662 0 850800 -409.85662 -409.85662 -3.27485e-07 -3.4383897e-07 -1.7890075e-07 -4.5971527e-07 -409.85662 0 850900 -409.85662 -409.85662 6.8354576e-09 8.1331344e-09 -2.7094274e-09 1.5082666e-08 -409.85662 0 851000 -409.85662 -409.85662 6.5461534e-09 2.3841122e-08 2.0892533e-09 -6.2919154e-09 -409.85662 0 851021 -409.85662 -409.85662 2.3616235e-09 3.4158505e-09 -5.061938e-09 8.730958e-09 -409.85662 0 Loop time of 38.6032 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 = -409.855761681 -409.856623243 -409.856623243 Force two-norm initial, final = 0.832595 1.02614e-11 Force max component initial, final = 0.566875 7.4192e-12 Final line search alpha, max atom move = 1 7.4192e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.162 | 36.162 | 36.162 | 0.0 | 93.68 Neigh | 0.56175 | 0.56175 | 0.56175 | 0.0 | 1.46 Comm | 0.56026 | 0.56026 | 0.56026 | 0.0 | 1.45 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 0.01 Other | | 1.317 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851021 -409.80496 -409.80496 99.064719 -564.00235 411.25837 449.93813 -409.80496 0 851100 -409.80567 -409.80567 -12.772499 -10.018932 -16.875088 -11.423476 -409.80567 0 851200 -409.80568 -409.80568 0.49714126 0.13115372 1.587955 -0.22768494 -409.80568 0 851300 -409.80568 -409.80568 -0.001059944 0.014746875 -0.0119917 -0.0059350064 -409.80568 0 851400 -409.80568 -409.80568 -0.0003661155 -0.0052552328 -0.00013046204 0.0042873483 -409.80568 0 851500 -409.80568 -409.80568 4.7899313e-08 2.314102e-07 1.6852988e-08 -1.0456525e-07 -409.80568 0 851565 -409.80568 -409.80568 4.5087957e-09 2.3102718e-09 9.2555111e-10 1.0290564e-08 -409.80568 0 Loop time of 25.2217 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 = -409.80496192 -409.805681036 -409.805681036 Force two-norm initial, final = 0.717453 1.82092e-11 Force max component initial, final = 0.479346 8.74524e-12 Final line search alpha, max atom move = 1 8.74524e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.457 | 23.457 | 23.457 | 0.0 | 93.00 Neigh | 0.58879 | 0.58879 | 0.58879 | 0.0 | 2.33 Comm | 0.31832 | 0.31832 | 0.31832 | 0.0 | 1.26 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.00 Other | | 0.8557 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851565 -409.76385 -409.76385 84.823315 -426.18998 305.6212 375.03873 -409.76385 0 851600 -409.76428 -409.76428 -6.8194565 -15.516846 -4.8251406 -0.11638242 -409.76428 0 851700 -409.76431 -409.76431 -0.27644139 -0.68291041 0.30368469 -0.45009845 -409.76431 0 851800 -409.76432 -409.76432 -0.46499471 0.48477784 -1.5526807 -0.32708127 -409.76432 0 851900 -409.76432 -409.76432 -0.11407362 0.0053568128 0.022074189 -0.36965186 -409.76432 0 852000 -409.76432 -409.76432 -0.022769691 0.0034944834 -0.030808628 -0.040994929 -409.76432 0 852100 -409.76432 -409.76432 -0.0010074275 -0.0011445047 -0.0006735144 -0.0012042634 -409.76432 0 852161 -409.76432 -409.76432 1.1731144e-05 2.3466713e-05 3.8587799e-05 -2.6861079e-05 -409.76432 0 Loop time of 27.4269 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 = -409.763846423 -409.764315302 -409.764315302 Force two-norm initial, final = 0.557932 1.7394e-07 Force max component initial, final = 0.362246 3.81976e-08 Final line search alpha, max atom move = 1 3.81976e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.335 | 25.335 | 25.335 | 0.0 | 92.37 Neigh | 0.49032 | 0.49032 | 0.49032 | 0.0 | 1.79 Comm | 0.42084 | 0.42084 | 0.42084 | 0.0 | 1.53 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.08 Other | | 1.159 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 852161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852161 -409.73653 -409.73653 53.938886 -274.31795 191.10079 245.03382 -409.73653 0 852200 -409.73672 -409.73672 1.0091808 6.0725482 2.3638208 -5.4088265 -409.73672 0 852300 -409.73673 -409.73673 -0.58052614 -0.077955225 -0.79974511 -0.8638781 -409.73673 0 852400 -409.73673 -409.73673 -0.50882922 -1.0809391 -0.67526685 0.22971826 -409.73673 0 852500 -409.73673 -409.73673 0.11120685 0.21248569 0.071803177 0.049331672 -409.73673 0 852600 -409.73673 -409.73673 -0.00060089657 -0.0011487689 -0.0002532681 -0.00040065275 -409.73673 0 852628 -409.73673 -409.73673 -3.2946815e-05 -0.00015831391 0.00015128309 -9.1809626e-05 -409.73673 0 Loop time of 21.3586 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 = -409.736528702 -409.736734641 -409.736734641 Force two-norm initial, final = 0.359231 2.03335e-07 Force max component initial, final = 0.233175 1.34592e-07 Final line search alpha, max atom move = 1 1.34592e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.039 | 20.039 | 20.039 | 0.0 | 93.82 Neigh | 0.23931 | 0.23931 | 0.23931 | 0.0 | 1.12 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.62 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021365 | 0.021365 | 0.021365 | 0.0 | 0.10 Other | | 0.9271 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 852628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852628 -409.72548 -409.72548 24.407403 -106.65347 75.443286 104.43239 -409.72548 0 852700 -409.72552 -409.72552 0.84947126 -4.2083019 1.0205797 5.7361359 -409.72552 0 852800 -409.72552 -409.72552 -0.44375129 -0.58948869 -0.6193419 -0.12242329 -409.72552 0 852900 -409.72552 -409.72552 -0.0017558569 0.00073517552 -0.0073904167 0.0013876704 -409.72552 0 853000 -409.72552 -409.72552 0.0028336605 -0.0040358007 0.0034497349 0.0090870472 -409.72552 0 853100 -409.72552 -409.72552 -0.00074665346 -0.0011793656 -0.00038698969 -0.00067360507 -409.72552 0 853164 -409.72552 -409.72552 -9.9250786e-05 -0.00013082234 -0.00032515442 0.0001582244 -409.72552 0 Loop time of 24.3108 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 = -409.725484682 -409.72552428 -409.72552428 Force two-norm initial, final = 0.145399 3.64947e-07 Force max component initial, final = 0.090661 2.76394e-07 Final line search alpha, max atom move = 1 2.76394e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.904 | 22.904 | 22.904 | 0.0 | 94.21 Neigh | 0.089022 | 0.089022 | 0.089022 | 0.0 | 0.37 Comm | 0.31247 | 0.31247 | 0.31247 | 0.0 | 1.29 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 1.004 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 853164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853164 -409.7317 -409.7317 -16.378818 57.554814 -46.643941 -60.047326 -409.7317 0 853200 -409.73172 -409.73172 1.0431075 -1.0467077 -3.6537292 7.8297595 -409.73172 0 853300 -409.73172 -409.73172 -2.300318 1.0838351 -1.9632847 -6.0215042 -409.73172 0 853400 -409.73172 -409.73172 -0.87045432 -0.76834333 -2.8326823 0.98966264 -409.73172 0 853500 -409.73172 -409.73172 0.014394293 0.052002407 0.066211232 -0.07503076 -409.73172 0 853600 -409.73172 -409.73172 0.00077545028 -0.00039980304 0.0022002163 0.00052593755 -409.73172 0 853700 -409.73172 -409.73172 3.0584356e-07 -5.7993693e-07 -2.1602177e-07 1.7134894e-06 -409.73172 0 853727 -409.73172 -409.73172 -2.1378237e-08 -3.6930392e-07 2.3291227e-07 7.2256934e-08 -409.73172 0 Loop time of 25.5937 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 = -409.731703349 -409.731720532 -409.731720532 Force two-norm initial, final = 0.0835059 6.22036e-10 Force max component initial, final = 0.0510443 3.13921e-10 Final line search alpha, max atom move = 1 3.13921e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.318 | 24.318 | 24.318 | 0.0 | 95.01 Neigh | 0.09739 | 0.09739 | 0.09739 | 0.0 | 0.38 Comm | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.03 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.00 Other | | 0.9148 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853727 -409.75459 -409.75459 -43.439759 227.97464 -157.70661 -200.58731 -409.75459 0 853800 -409.75473 -409.75473 -0.84905991 -1.6911305 -0.27152467 -0.5845246 -409.75473 0 853900 -409.75473 -409.75473 -1.3038159 -0.3445915 -1.618946 -1.9479101 -409.75473 0 854000 -409.75473 -409.75473 0.016748979 0.0085802293 0.020410487 0.021256219 -409.75473 0 854100 -409.75473 -409.75473 0.0028024233 -0.00071936343 0.0020696751 0.0070569581 -409.75473 0 854200 -409.75473 -409.75473 1.8899381e-07 7.5501178e-06 9.3469413e-06 -1.6330078e-05 -409.75473 0 854300 -409.75473 -409.75473 -2.1349774e-08 -2.3351836e-08 -2.3665327e-08 -1.703216e-08 -409.75473 0 854307 -409.75473 -409.75473 3.8091755e-11 -2.5962045e-09 3.714799e-09 -1.0043193e-09 -409.75473 0 Loop time of 26.7242 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 = -409.754590957 -409.754734808 -409.754734808 Force two-norm initial, final = 0.296674 4.67534e-12 Force max component initial, final = 0.193792 3.15791e-12 Final line search alpha, max atom move = 1 3.15791e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.144 | 25.144 | 25.144 | 0.0 | 94.09 Neigh | 0.35063 | 0.35063 | 0.35063 | 0.0 | 1.31 Comm | 0.37315 | 0.37315 | 0.37315 | 0.0 | 1.40 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.01 Other | | 0.8548 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854307 -409.79203 -409.79203 -73.819595 379.87297 -268.20829 -333.12346 -409.79203 0 854400 -409.79241 -409.79241 -1.7327004 -1.6052076 -2.1911015 -1.4017922 -409.79241 0 854500 -409.79241 -409.79241 -0.49296595 -0.73076435 -0.69349156 -0.054641927 -409.79241 0 854600 -409.79241 -409.79241 -0.15107393 -0.014615956 -0.32895636 -0.10964948 -409.79241 0 854700 -409.79241 -409.79241 0.074516779 0.031645487 0.099985436 0.091919413 -409.79241 0 854800 -409.79241 -409.79241 0.0072326554 -0.005532306 0.001677126 0.025553146 -409.79241 0 854900 -409.79241 -409.79241 0.00017407932 0.0010881012 -0.0012266295 0.00066076626 -409.79241 0 855000 -409.79241 -409.79241 -0.0010074933 -0.0010673282 -0.00013132078 -0.001823831 -409.79241 0 855003 -409.79241 -409.79241 -0.0012552368 -0.0011404714 -0.00093138573 -0.0016938534 -409.79241 0 Loop time of 31.9441 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 = -409.792031677 -409.792414392 -409.792414392 Force two-norm initial, final = 0.495236 1.96235e-06 Force max component initial, final = 0.322903 1.43991e-06 Final line search alpha, max atom move = 1 1.43991e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.113 | 30.113 | 30.113 | 0.0 | 94.27 Neigh | 0.37795 | 0.37795 | 0.37795 | 0.0 | 1.18 Comm | 0.356 | 0.356 | 0.356 | 0.0 | 1.11 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.00 Other | | 1.095 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855003 -409.84035 -409.84035 -88.735778 521.79679 -371.12744 -416.87668 -409.84035 0 855100 -409.84098 -409.84098 8.0160161 3.8447755 9.9262799 10.276993 -409.84098 0 855200 -409.84099 -409.84099 0.64396118 0.86483767 0.59078975 0.47625611 -409.84099 0 855300 -409.84099 -409.84099 0.3977031 0.22068531 0.68314526 0.28927874 -409.84099 0 855400 -409.84099 -409.84099 0.018213009 0.014920093 0.021300074 0.018418861 -409.84099 0 855500 -409.84099 -409.84099 -6.7098381e-06 -4.2155492e-05 -5.9857892e-05 8.188387e-05 -409.84099 0 855600 -409.84099 -409.84099 6.346625e-09 -7.2742931e-10 2.7236439e-09 1.704366e-08 -409.84099 0 855642 -409.84099 -409.84099 9.022461e-09 -1.0541599e-08 -3.7486154e-09 4.1357598e-08 -409.84099 0 Loop time of 29.478 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 = -409.840352358 -409.84098792 -409.84098792 Force two-norm initial, final = 0.660432 3.99706e-11 Force max component initial, final = 0.443517 3.51559e-11 Final line search alpha, max atom move = 1 3.51559e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.609 | 27.609 | 27.609 | 0.0 | 93.66 Neigh | 0.44914 | 0.44914 | 0.44914 | 0.0 | 1.52 Comm | 0.38014 | 0.38014 | 0.38014 | 0.0 | 1.29 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.00 Other | | 1.038 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 855642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855642 -409.89411 -409.89411 -100.48785 629.38065 -468.01966 -462.82453 -409.89411 0 855700 -409.8949 -409.8949 -8.4719563 -3.5037344 -14.153581 -7.7585536 -409.8949 0 855800 -409.89492 -409.89492 -0.0061933972 2.9455333 -1.5906609 -1.3734526 -409.89492 0 855900 -409.89492 -409.89492 0.74483929 0.70455966 1.4497057 0.080252476 -409.89492 0 856000 -409.89492 -409.89492 0.006149227 -0.18226309 0.043386997 0.15732378 -409.89492 0 856100 -409.89492 -409.89492 -0.0015851383 -0.001620268 -0.001604471 -0.001530676 -409.89492 0 856171 -409.89492 -409.89492 2.5494289e-06 1.9580585e-05 9.4200422e-06 -2.1352341e-05 -409.89492 0 Loop time of 24.4502 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 = -409.894106145 -409.894921053 -409.894921053 Force two-norm initial, final = 0.78534 4.6091e-08 Force max component initial, final = 0.534925 1.81494e-08 Final line search alpha, max atom move = 1 1.81494e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.644 | 22.644 | 22.644 | 0.0 | 92.61 Neigh | 0.4956 | 0.4956 | 0.4956 | 0.0 | 2.03 Comm | 0.45417 | 0.45417 | 0.45417 | 0.0 | 1.86 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.09 Other | | 0.8343 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 856171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856171 -409.94621 -409.94621 -94.155804 710.55665 -550.44575 -442.57831 -409.94621 0 856200 -409.94696 -409.94696 -6.222735 -6.4353627 -12.346553 0.11371029 -409.94696 0 856300 -409.94702 -409.94702 -0.13935506 1.1014626 -2.0491779 0.52965014 -409.94702 0 856400 -409.94702 -409.94702 0.12558897 0.44101241 1.3957175 -1.459963 -409.94702 0 856500 -409.94702 -409.94702 -0.49721479 -0.96749954 -0.086103023 -0.43804181 -409.94702 0 856593 -409.94702 -409.94702 0.00068088558 0.0013717559 -0.00051088792 0.0011817888 -409.94702 0 Loop time of 19.6514 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 = -409.946205041 -409.94702197 -409.94702197 Force two-norm initial, final = 0.861044 4.80633e-06 Force max component initial, final = 0.603871 1.16528e-06 Final line search alpha, max atom move = 1 1.16528e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.171 | 18.171 | 18.171 | 0.0 | 92.47 Neigh | 0.54476 | 0.54476 | 0.54476 | 0.0 | 2.77 Comm | 0.17578 | 0.17578 | 0.17578 | 0.0 | 0.89 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.00 Other | | 0.7586 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 856593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856593 -409.98799 -409.98799 -77.033217 740.26978 -617.36587 -354.00357 -409.98799 0 856600 -409.98847 -409.98847 21.124009 28.517628 13.703943 21.150457 -409.98847 0 856700 -409.98862 -409.98862 -7.7245195 3.4698155 -9.5152623 -17.128112 -409.98862 0 856800 -409.98862 -409.98862 -2.3144901 -4.3536158 -1.517925 -1.0719295 -409.98862 0 856900 -409.98862 -409.98862 0.36332156 0.81664433 1.9996064 -1.726286 -409.98862 0 857000 -409.98862 -409.98862 0.019314583 0.052971624 -0.051266247 0.056238372 -409.98862 0 857100 -409.98862 -409.98862 0.0065720144 0.029201065 -0.041639945 0.032154923 -409.98862 0 857200 -409.98862 -409.98862 0.0098691051 0.014523512 -0.0033609341 0.018444737 -409.98862 0 857300 -409.98862 -409.98862 -5.5102282e-05 -5.4739828e-05 -5.4876897e-05 -5.5690122e-05 -409.98862 0 857389 -409.98862 -409.98862 -3.6151279e-08 -6.1285247e-08 -2.7893834e-08 -1.9274755e-08 -409.98862 0 Loop time of 37.0109 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 = -409.987994197 -409.988622231 -409.988622231 Force two-norm initial, final = 0.878693 6.2916e-11 Force max component initial, final = 0.629079 5.20561e-11 Final line search alpha, max atom move = 1 5.20561e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.236 | 34.236 | 34.236 | 0.0 | 92.50 Neigh | 0.81813 | 0.81813 | 0.81813 | 0.0 | 2.21 Comm | 0.48654 | 0.48654 | 0.48654 | 0.0 | 1.31 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.018152 | 0.018152 | 0.018152 | 0.0 | 0.05 Other | | 1.452 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 857389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857389 -410.01012 -410.01012 -41.435038 722.71745 -662.11069 -184.91188 -410.01012 0 857400 -410.01044 -410.01044 -10.295701 -0.39594917 -9.0936236 -21.397529 -410.01044 0 857500 -410.01047 -410.01047 0.20501806 -1.8083677 1.8163841 0.60703778 -410.01047 0 857600 -410.01047 -410.01047 -0.70859207 -0.71117891 -2.731576 1.3169787 -410.01047 0 857700 -410.01047 -410.01047 -0.12106676 0.18476762 0.078336772 -0.62630466 -410.01047 0 857800 -410.01047 -410.01047 -0.0045641941 -0.37932639 -0.15680999 0.52244379 -410.01047 0 857881 -410.01047 -410.01047 -0.0019758304 0.0034409644 -0.0046399656 -0.0047284899 -410.01047 0 Loop time of 22.6549 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 = -410.010122443 -410.010472975 -410.010472975 Force two-norm initial, final = 0.849463 7.22441e-06 Force max component initial, final = 0.614129 4.01818e-06 Final line search alpha, max atom move = 1 4.01818e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.065 | 21.065 | 21.065 | 0.0 | 92.98 Neigh | 0.40558 | 0.40558 | 0.40558 | 0.0 | 1.79 Comm | 0.33953 | 0.33953 | 0.33953 | 0.0 | 1.50 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.09 Other | | 0.8229 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857881 -410.0035 -410.0035 12.103459 655.64857 -677.15492 57.816736 -410.0035 0 857900 -410.00374 -410.00374 -0.90691972 -0.64731852 5.0587386 -7.1321793 -410.00374 0 858000 -410.00374 -410.00374 -2.5336247 -3.8830199 -3.3218223 -0.39603203 -410.00374 0 858100 -410.00374 -410.00374 -1.03305 -0.78351256 -1.694615 -0.62102261 -410.00374 0 858200 -410.00374 -410.00374 -0.65980533 -0.34753057 -0.48263943 -1.149246 -410.00374 0 858300 -410.00374 -410.00374 0.13555324 0.24833841 0.053715118 0.1046062 -410.00374 0 858400 -410.00374 -410.00374 -0.0021421873 -0.040134524 0.013298563 0.020409399 -410.00374 0 858500 -410.00374 -410.00374 -0.00074137313 0.0032413142 -0.0011564315 -0.0043090021 -410.00374 0 858600 -410.00374 -410.00374 -2.0961754e-07 -9.9799933e-05 5.2737177e-05 4.6433903e-05 -410.00374 0 858647 -410.00374 -410.00374 1.6752249e-08 2.5198792e-07 5.4652054e-07 -7.4825171e-07 -410.00374 0 Loop time of 34.7893 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 = -410.003501993 -410.003742776 -410.003742776 Force two-norm initial, final = 0.802951 8.67338e-10 Force max component initial, final = 0.575395 6.358e-10 Final line search alpha, max atom move = 1 6.358e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.059 | 33.059 | 33.059 | 0.0 | 95.03 Neigh | 0.089221 | 0.089221 | 0.089221 | 0.0 | 0.26 Comm | 0.32813 | 0.32813 | 0.32813 | 0.0 | 0.94 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.00 Other | | 1.311 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858647 -409.96108 -409.96108 81.826396 538.55253 -665.84178 372.76844 -409.96108 0 858700 -409.96169 -409.96169 -7.9006038 -36.478583 2.6360204 10.140751 -409.96169 0 858800 -409.96171 -409.96171 1.2882954 0.49846404 2.3761306 0.99029169 -409.96171 0 858900 -409.96171 -409.96171 1.0314377 -0.47928448 3.2461247 0.32747298 -409.96171 0 859000 -409.96171 -409.96171 0.35065672 -0.0023811439 2.638605 -1.5842537 -409.96171 0 859100 -409.96171 -409.96171 -0.35273824 -0.42762675 -0.17294457 -0.4576434 -409.96171 0 859200 -409.96171 -409.96171 -0.0048997934 -0.025559247 0.0021386263 0.0087212406 -409.96171 0 859300 -409.96171 -409.96171 -0.00010950066 -0.00041974572 -0.00010157521 0.00019281895 -409.96171 0 859400 -409.96171 -409.96171 -1.6062629e-08 3.5108309e-08 -1.0302511e-07 1.9728917e-08 -409.96171 0 859500 -409.96171 -409.96171 -1.7972127e-08 -2.3370828e-08 -2.545235e-08 -5.0932012e-09 -409.96171 0 859509 -409.96171 -409.96171 9.4211728e-09 7.1171623e-09 1.425156e-08 6.8947964e-09 -409.96171 0 Loop time of 39.6231 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 = -409.961077376 -409.961712011 -409.961712011 Force two-norm initial, final = 0.801329 2.10784e-11 Force max component initial, final = 0.565786 1.2115e-11 Final line search alpha, max atom move = 1 1.2115e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.132 | 37.132 | 37.132 | 0.0 | 93.71 Neigh | 0.46356 | 0.46356 | 0.46356 | 0.0 | 1.17 Comm | 0.35454 | 0.35454 | 0.35454 | 0.0 | 0.89 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.038617 | 0.038617 | 0.038617 | 0.0 | 0.10 Other | | 1.634 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 859509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859509 -409.87959 -409.87959 152.94655 370.42261 -630.02201 718.43905 -409.87959 0 859600 -409.88133 -409.88133 -13.847185 -28.459104 -7.3442386 -5.7382133 -409.88133 0 859700 -409.88135 -409.88135 -1.8906334 -2.6157679 -0.19615688 -2.8599753 -409.88135 0 859800 -409.88135 -409.88135 -1.1876665 2.7695176 -2.9821249 -3.3503923 -409.88135 0 859900 -409.88135 -409.88135 -0.33918356 -0.35812489 -0.32001392 -0.33941186 -409.88135 0 860000 -409.88135 -409.88135 -0.0093091459 -0.0073322612 -0.0094144285 -0.011180748 -409.88135 0 860081 -409.88135 -409.88135 8.2379191e-05 0.00020731664 0.00021949489 -0.00017967396 -409.88135 0 Loop time of 26.4958 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 = -409.879588549 -409.881347817 -409.881347817 Force two-norm initial, final = 0.89564 7.93388e-07 Force max component initial, final = 0.610515 1.86602e-07 Final line search alpha, max atom move = 1 1.86602e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.596 | 24.596 | 24.596 | 0.0 | 92.83 Neigh | 0.59983 | 0.59983 | 0.59983 | 0.0 | 2.26 Comm | 0.28856 | 0.28856 | 0.28856 | 0.0 | 1.09 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.00 Other | | 1.01 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860081 -409.7605 -409.7605 225.83126 181.72312 -574.3655 1070.1362 -409.7605 0 860100 -409.76362 -409.76362 29.598859 13.022964 121.27218 -45.498569 -409.76362 0 860200 -409.76407 -409.76407 0.26108491 4.5686147 0.3369079 -4.1222679 -409.76407 0 860300 -409.76407 -409.76407 0.0079072994 0.70574267 0.18662915 -0.86864993 -409.76407 0 860400 -409.76407 -409.76407 0.1441517 -0.28551933 1.1986619 -0.48068743 -409.76407 0 860500 -409.76407 -409.76407 0.037385605 0.02794044 0.081777722 0.0024386522 -409.76407 0 860600 -409.76407 -409.76407 0.0031310019 0.003815428 -0.00074233102 0.0063199087 -409.76407 0 860614 -409.76407 -409.76407 0.002496041 0.0082897212 0.0044354047 -0.0052370029 -409.76407 0 Loop time of 24.7674 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 = -409.760504114 -409.764073839 -409.764073839 Force two-norm initial, final = 1.08803 9.27145e-06 Force max component initial, final = 0.909481 7.04604e-06 Final line search alpha, max atom move = 1 7.04604e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.785 | 22.785 | 22.785 | 0.0 | 92.00 Neigh | 0.72792 | 0.72792 | 0.72792 | 0.0 | 2.94 Comm | 0.42912 | 0.42912 | 0.42912 | 0.0 | 1.73 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.00 Other | | 0.8235 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860614 -409.60986 -409.60986 288.54651 -17.194567 -503.00591 1385.84 -409.60986 0 860700 -409.61547 -409.61547 -11.7029 -20.043548 -25.775288 10.710135 -409.61547 0 860800 -409.61554 -409.61554 0.16035492 4.0742346 -3.0453459 -0.54782394 -409.61554 0 860900 -409.61554 -409.61554 1.0858637 2.0932046 0.0036122926 1.1607744 -409.61554 0 861000 -409.61554 -409.61554 0.25566919 0.15964933 0.31838974 0.2889685 -409.61554 0 861100 -409.61554 -409.61554 0.0020169611 -0.003311948 0.0069306411 0.0024321903 -409.61554 0 861157 -409.61554 -409.61554 -0.0036072102 -0.0062074959 -0.0030703108 -0.001543824 -409.61554 0 Loop time of 25.6561 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 = -409.609856738 -409.615538349 -409.615538349 Force two-norm initial, final = 1.31371 6.80432e-06 Force max component initial, final = 1.17799 5.27797e-06 Final line search alpha, max atom move = 1 5.27797e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.382 | 23.382 | 23.382 | 0.0 | 91.14 Neigh | 0.96078 | 0.96078 | 0.96078 | 0.0 | 3.74 Comm | 0.25473 | 0.25473 | 0.25473 | 0.0 | 0.99 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017529 | 0.017529 | 0.017529 | 0.0 | 0.07 Other | | 1.04 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861157 -409.43661 -409.43661 334.28634 -198.37587 -430.26542 1631.5003 -409.43661 0 861200 -409.4439 -409.4439 19.501904 -33.464542 41.064493 50.905763 -409.4439 0 861300 -409.44417 -409.44417 27.698022 4.5397996 50.505405 28.048862 -409.44417 0 861400 -409.44418 -409.44418 -1.7934674 -2.0834168 -2.598448 -0.6985374 -409.44418 0 861500 -409.44418 -409.44418 0.090544728 0.1107736 0.13043059 0.030430003 -409.44418 0 861600 -409.44418 -409.44418 0.00050257007 0.00033702937 0.00071369119 0.00045698966 -409.44418 0 861700 -409.44418 -409.44418 6.838636e-08 8.1498977e-08 -6.4016354e-08 1.8767646e-07 -409.44418 0 861760 -409.44418 -409.44418 1.0125326e-09 2.1108366e-09 4.4280626e-09 -3.5013015e-09 -409.44418 0 Loop time of 28.4425 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 = -409.436609117 -409.444183412 -409.444183412 Force two-norm initial, final = 1.5157 6.29194e-12 Force max component initial, final = 1.38711 3.76617e-12 Final line search alpha, max atom move = 1 3.76617e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 91.73 Neigh | 0.97815 | 0.97815 | 0.97815 | 0.0 | 3.44 Comm | 0.38293 | 0.38293 | 0.38293 | 0.0 | 1.35 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.00 Other | | 0.9882 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 861760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861760 -409.25098 -409.25098 363.69529 -346.77741 -353.58698 1791.4502 -409.25098 0 861800 -409.25945 -409.25945 0.37036568 -32.461504 21.787952 11.784648 -409.25945 0 861900 -409.25977 -409.25977 -14.833782 -9.3197173 -5.0236668 -30.157962 -409.25977 0 862000 -409.25977 -409.25977 -0.92435811 -1.9637013 0.099399595 -0.90877264 -409.25977 0 862100 -409.25977 -409.25977 -0.0010762263 0.0077090541 -0.0085216303 -0.0024161025 -409.25977 0 862129 -409.25977 -409.25977 -0.0039281087 -0.0033829212 -0.0043702085 -0.0040311965 -409.25977 0 Loop time of 17.5978 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 = -409.250984685 -409.259770733 -409.259770733 Force two-norm initial, final = 1.65762 7.24381e-06 Force max component initial, final = 1.52351 3.71784e-06 Final line search alpha, max atom move = 1 3.71784e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.917 | 15.917 | 15.917 | 0.0 | 90.45 Neigh | 0.87658 | 0.87658 | 0.87658 | 0.0 | 4.98 Comm | 0.23088 | 0.23088 | 0.23088 | 0.0 | 1.31 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.021211 | 0.021211 | 0.021211 | 0.0 | 0.12 Other | | 0.5524 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862129 -409.06263 -409.06263 377.00186 -450.62705 -281.67555 1863.3082 -409.06263 0 862200 -409.07167 -409.07167 33.26596 21.301709 69.662613 8.8335576 -409.07167 0 862300 -409.07179 -409.07179 -1.7730082 -0.44753347 -4.329931 -0.54156007 -409.07179 0 862400 -409.07179 -409.07179 -0.87094093 -1.1420381 -0.7104424 -0.76034229 -409.07179 0 862500 -409.07179 -409.07179 0.00040805309 0.0053141717 0.0069373175 -0.01102733 -409.07179 0 862600 -409.07179 -409.07179 0.00096547691 0.0040369814 0.0044599287 -0.0056004793 -409.07179 0 862620 -409.07179 -409.07179 5.8497662e-06 0.0026523851 -0.0021411828 -0.00049365297 -409.07179 0 Loop time of 23.1423 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.062625394 -409.071791243 -409.071791243 Force two-norm initial, final = 1.72626 3.13576e-06 Force max component initial, final = 1.58509 2.25762e-06 Final line search alpha, max atom move = 1 2.25762e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.171 | 21.171 | 21.171 | 0.0 | 91.48 Neigh | 0.87786 | 0.87786 | 0.87786 | 0.0 | 3.79 Comm | 0.38629 | 0.38629 | 0.38629 | 0.0 | 1.67 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.01 Other | | 0.7061 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 862620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862620 -408.87992 -408.87992 369.1147 -516.64835 -222.13436 1846.1268 -408.87992 0 862700 -408.88854 -408.88854 -3.1022883 -54.414601 38.745227 6.3625095 -408.88854 0 862800 -408.88864 -408.88864 -1.8636299 -7.5146143 10.400811 -8.477086 -408.88864 0 862900 -408.88865 -408.88865 1.8811414 4.8911321 0.84014478 -0.08785263 -408.88865 0 863000 -408.88865 -408.88865 0.07219511 -0.38963848 0.50655577 0.099668038 -408.88865 0 863100 -408.88865 -408.88865 0.0037860018 -0.023237223 -0.0023748391 0.036970068 -408.88865 0 863200 -408.88865 -408.88865 0.0001580314 0.00011495288 5.3527446e-05 0.00030561389 -408.88865 0 863300 -408.88865 -408.88865 2.6092639e-06 6.4639085e-07 9.7612988e-07 6.2052708e-06 -408.88865 0 863400 -408.88865 -408.88865 -1.3340759e-07 4.3563913e-08 -2.4808806e-07 -1.9569863e-07 -408.88865 0 863500 -408.88865 -408.88865 1.7562753e-09 -1.0436939e-09 1.0684168e-09 5.2441028e-09 -408.88865 0 863505 -408.88865 -408.88865 -1.5911624e-08 -1.2614194e-08 -8.1627903e-09 -2.6957888e-08 -408.88865 0 Loop time of 41.0901 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 = -408.87991931 -408.888645796 -408.888645796 Force two-norm initial, final = 1.7174 2.80713e-11 Force max component initial, final = 1.57098 2.29353e-11 Final line search alpha, max atom move = 1 2.29353e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.057 | 38.057 | 38.057 | 0.0 | 92.62 Neigh | 1.0556 | 1.0556 | 1.0556 | 0.0 | 2.57 Comm | 0.6115 | 0.6115 | 0.6115 | 0.0 | 1.49 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.00 Other | | 1.364 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 91 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 : 863505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863505 -408.88881 -408.88881 -0.32753616 0.022186037 0.65444388 -1.6592384 -408.88881 0 863600 -408.88881 -408.88881 -0.00068544899 -0.0017162703 0.00057554011 -0.00091561676 -408.88881 0 863700 -408.88881 -408.88881 4.8058663e-06 5.0828635e-06 5.5397788e-06 3.7949567e-06 -408.88881 0 863800 -408.88881 -408.88881 -6.3927866e-08 -9.2983184e-08 -9.8429337e-09 -8.8957479e-08 -408.88881 0 863900 -408.88881 -408.88881 4.1897428e-10 1.7714431e-09 3.3451671e-09 -3.8596874e-09 -408.88881 0 863911 -408.88881 -408.88881 4.2971506e-09 5.7901321e-11 1.174812e-08 1.0854307e-09 -408.88881 0 Loop time of 18.3222 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.888814706 -408.888814713 -408.888814713 Force two-norm initial, final = 0.00158286 1.05846e-11 Force max component initial, final = 0.00141241 1.00005e-11 Final line search alpha, max atom move = 1 1.00005e-11 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.375 | 17.375 | 17.375 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17596 | 0.17596 | 0.17596 | 0.0 | 0.96 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.021287 | 0.021287 | 0.021287 | 0.0 | 0.12 Other | | 0.7494 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863911 -408.70967 -408.70967 349.50213 -533.47602 -171.19346 1753.1759 -408.70967 0 864000 -408.7173 -408.7173 -24.162005 -107.47472 -25.069301 60.058006 -408.7173 0 864100 -408.71734 -408.71734 -0.0099642287 -1.8557455 2.9780305 -1.1521777 -408.71734 0 864200 -408.71734 -408.71734 1.7640049 2.9411978 -0.039403935 2.3902208 -408.71734 0 864300 -408.71734 -408.71734 -0.1491343 -0.026732587 -0.056756324 -0.36391399 -408.71734 0 864400 -408.71734 -408.71734 -0.066459656 -0.062360886 -0.065166383 -0.0718517 -408.71734 0 864500 -408.71734 -408.71734 9.2577975e-06 0.00010876271 -9.1793058e-05 1.0803736e-05 -408.71734 0 864600 -408.71734 -408.71734 0.00018074848 0.00015183087 0.00011994998 0.0002704646 -408.71734 0 864700 -408.71734 -408.71734 6.9548397e-08 8.4792354e-08 5.0170881e-08 7.3681957e-08 -408.71734 0 864800 -408.71734 -408.71734 1.0243809e-08 6.5950021e-09 2.1702285e-08 2.4341413e-09 -408.71734 0 864825 -408.71734 -408.71734 5.6903673e-09 3.0186306e-09 3.7875718e-09 1.02649e-08 -408.71734 0 Loop time of 42.2965 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 = -408.709668729 -408.717344282 -408.717344282 Force two-norm initial, final = 1.6363 1.11218e-11 Force max component initial, final = 1.49237 8.73634e-12 Final line search alpha, max atom move = 1 8.73634e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.163 | 39.163 | 39.163 | 0.0 | 92.59 Neigh | 1.0597 | 1.0597 | 1.0597 | 0.0 | 2.51 Comm | 0.60173 | 0.60173 | 0.60173 | 0.0 | 1.42 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.00 Other | | 1.47 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 Neighbor list builds = 89 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 : 864825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864825 -408.55653 -408.55653 314.22406 -519.47598 -130.8952 1593.0434 -408.55653 0 864900 -408.56266 -408.56266 -13.445001 -28.383639 -1.7508839 -10.20048 -408.56266 0 865000 -408.56276 -408.56276 1.4135026 0.39200885 1.2831394 2.5653595 -408.56276 0 865100 -408.56277 -408.56277 -0.92069395 -1.537047 -1.677133 0.45209814 -408.56277 0 865200 -408.56277 -408.56277 -0.11379214 -0.11104055 -0.083114899 -0.14722096 -408.56277 0 865300 -408.56277 -408.56277 0.016232697 0.010421651 0.014307522 0.023968919 -408.56277 0 865400 -408.56277 -408.56277 -0.0062405472 -0.0074593128 -0.0076995388 -0.0035627899 -408.56277 0 865500 -408.56277 -408.56277 9.194191e-05 0.0003988428 7.7626577e-05 -0.00020064365 -408.56277 0 865531 -408.56277 -408.56277 2.6308501e-06 2.2270672e-06 1.9832517e-06 3.6822315e-06 -408.56277 0 Loop time of 32.4526 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 = -408.556525455 -408.562766279 -408.562766279 Force two-norm initial, final = 1.49323 3.43763e-08 Force max component initial, final = 1.35649 7.52692e-09 Final line search alpha, max atom move = 1 7.52692e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.124 | 30.124 | 30.124 | 0.0 | 92.83 Neigh | 0.75809 | 0.75809 | 0.75809 | 0.0 | 2.34 Comm | 0.43471 | 0.43471 | 0.43471 | 0.0 | 1.34 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.133 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 865531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865531 -408.42427 -408.42427 273.47535 -473.5779 -97.551766 1391.5557 -408.42427 0 865600 -408.42888 -408.42888 -3.8740974 0.29628764 -5.3579432 -6.5606368 -408.42888 0 865700 -408.42895 -408.42895 3.1673146 3.0338917 13.486041 -7.0179886 -408.42895 0 865800 -408.42895 -408.42895 -0.40704884 -0.78081247 -0.49538726 0.05505321 -408.42895 0 865900 -408.42895 -408.42895 -0.51899465 1.142259 -2.9769016 0.27765859 -408.42895 0 866000 -408.42895 -408.42895 0.073071306 -0.17684694 0.32141769 0.074643173 -408.42895 0 866100 -408.42895 -408.42895 0.0019284178 0.0026869793 0.0027195938 0.00037868016 -408.42895 0 866123 -408.42895 -408.42895 -0.023483225 -0.013782764 -0.025199861 -0.031467049 -408.42895 0 Loop time of 27.3792 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.42426714 -408.428952659 -408.428952659 Force two-norm initial, final = 1.3079 3.80434e-05 Force max component initial, final = 1.18528 2.67994e-05 Final line search alpha, max atom move = 1 2.67994e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 92.75 Neigh | 0.68361 | 0.68361 | 0.68361 | 0.0 | 2.50 Comm | 0.27588 | 0.27588 | 0.27588 | 0.0 | 1.01 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.017703 | 0.017703 | 0.017703 | 0.0 | 0.06 Other | | 1.008 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 58 Dangerous builds = 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 : 866123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866123 -408.31542 -408.31542 227.95896 -402.15417 -70.802956 1156.834 -408.31542 0 866200 -408.31856 -408.31856 -2.5473034 -18.943705 -8.9308259 20.232621 -408.31856 0 866300 -408.31862 -408.31862 2.0086379 -2.1947652 1.4140551 6.806624 -408.31862 0 866400 -408.31862 -408.31862 1.142967 -2.0770779 4.4476396 1.0583393 -408.31862 0 866500 -408.31862 -408.31862 0.21115856 0.29082847 0.094550831 0.24809637 -408.31862 0 866600 -408.31862 -408.31862 0.23593996 0.18735684 0.28753369 0.23292936 -408.31862 0 866700 -408.31862 -408.31862 0.019018784 0.023817533 0.01346325 0.019775571 -408.31862 0 866800 -408.31862 -408.31862 8.4522473e-06 -7.9093533e-06 0.00012124954 -8.798345e-05 -408.31862 0 866900 -408.31862 -408.31862 -1.5318375e-07 -1.5404152e-07 -1.6740662e-07 -1.381031e-07 -408.31862 0 867000 -408.31862 -408.31862 2.4406127e-10 1.1183704e-08 -7.7776993e-09 -2.6738212e-09 -408.31862 0 867028 -408.31862 -408.31862 7.324636e-09 1.2606954e-09 1.2342734e-08 8.3704789e-09 -408.31862 0 Loop time of 42.2732 on 1 procs for 905 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 = -408.315421466 -408.318617255 -408.318617255 Force two-norm initial, final = 1.08848 1.29527e-11 Force max component initial, final = 0.985607 1.05176e-11 Final line search alpha, max atom move = 1 1.05176e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.179 | 39.179 | 39.179 | 0.0 | 92.68 Neigh | 1.0432 | 1.0432 | 1.0432 | 0.0 | 2.47 Comm | 0.59322 | 0.59322 | 0.59322 | 0.0 | 1.40 Output | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.00 Modify | 0.0020933 | 0.0020933 | 0.0020933 | 0.0 | 0.00 Other | | 1.455 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 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 : 867028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867028 -408.23174 -408.23174 170.67377 -322.60332 -52.451554 887.07617 -408.23174 0 867100 -408.2336 -408.2336 -29.925536 -49.067239 -28.340998 -12.368372 -408.2336 0 867200 -408.23363 -408.23363 2.5132176 6.2616273 0.69906732 0.57895813 -408.23363 0 867300 -408.23363 -408.23363 -0.031386389 -0.34124669 0.29812805 -0.051040524 -408.23363 0 867347 -408.23363 -408.23363 0.038220323 0.033147008 0.089564194 -0.0080502327 -408.23363 0 Loop time of 15.3735 on 1 procs for 319 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 = -408.231737617 -408.233631542 -408.233631542 Force two-norm initial, final = 0.838764 0.000109703 Force max component initial, final = 0.755946 7.63342e-05 Final line search alpha, max atom move = 1 7.63342e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.893 | 13.893 | 13.893 | 0.0 | 90.37 Neigh | 0.69213 | 0.69213 | 0.69213 | 0.0 | 4.50 Comm | 0.27336 | 0.27336 | 0.27336 | 0.0 | 1.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.00 Other | | 0.5145 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867347 -408.17431 -408.17431 115.51472 -226.59404 -34.670767 607.80896 -408.17431 0 867400 -408.17519 -408.17519 9.2128296 -7.493494 34.606713 0.52526977 -408.17519 0 867500 -408.17521 -408.17521 -1.0681881 -0.87924498 -2.1420257 -0.18329365 -408.17521 0 867600 -408.17521 -408.17521 0.72961559 0.6201908 1.136259 0.43239697 -408.17521 0 867700 -408.17521 -408.17521 0.47234906 -2.1942027 1.4227785 2.1884713 -408.17521 0 867800 -408.17521 -408.17521 0.065615822 0.10416812 0.031477472 0.06120187 -408.17521 0 867900 -408.17521 -408.17521 0.0035694444 0.0032196276 0.0039418009 0.0035469047 -408.17521 0 868000 -408.17521 -408.17521 0.00019379374 2.5101918e-05 0.00029034058 0.00026593873 -408.17521 0 868100 -408.17521 -408.17521 9.3471761e-07 8.2170572e-07 1.4059647e-06 5.7648239e-07 -408.17521 0 868200 -408.17521 -408.17521 -2.0971275e-08 -2.4053087e-08 -1.9170427e-08 -1.9690311e-08 -408.17521 0 868210 -408.17521 -408.17521 -2.7731003e-09 2.7326961e-09 1.833853e-09 -1.288585e-08 -408.17521 0 Loop time of 39.5038 on 1 procs for 863 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 = -408.174313655 -408.175211435 -408.175211435 Force two-norm initial, final = 0.576455 2.18146e-11 Force max component initial, final = 0.518051 1.09825e-11 Final line search alpha, max atom move = 1 1.09825e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.944 | 36.944 | 36.944 | 0.0 | 93.52 Neigh | 0.55297 | 0.55297 | 0.55297 | 0.0 | 1.40 Comm | 0.53401 | 0.53401 | 0.53401 | 0.0 | 1.35 Output | 0.020899 | 0.020899 | 0.020899 | 0.0 | 0.05 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.01 Other | | 1.45 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 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 : 868210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868210 -408.14382 -408.14382 64.437976 -116.77415 -17.514645 327.60272 -408.14382 0 868300 -408.14408 -408.14408 0.19894244 -1.2003193 2.2192402 -0.42209365 -408.14408 0 868400 -408.14409 -408.14409 -2.6153993 -3.1261728 -4.4850675 -0.23495748 -408.14409 0 868500 -408.14409 -408.14409 0.4564652 -0.035991097 0.2476695 1.1577172 -408.14409 0 868600 -408.14409 -408.14409 -0.0096012739 -0.03267226 0.0058600254 -0.0019915868 -408.14409 0 868700 -408.14409 -408.14409 -1.0044772e-05 -4.4464643e-06 -1.5447463e-05 -1.0240389e-05 -408.14409 0 868800 -408.14409 -408.14409 1.3270495e-08 4.8321572e-08 6.6663511e-08 -7.5173599e-08 -408.14409 0 868810 -408.14409 -408.14409 1.6242913e-08 -1.8262125e-08 -1.7813151e-08 8.4804014e-08 -408.14409 0 Loop time of 27.3598 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 = -408.143818502 -408.144086409 -408.144086409 Force two-norm initial, final = 0.309344 9.35787e-11 Force max component initial, final = 0.279257 7.22876e-11 Final line search alpha, max atom move = 1 7.22876e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.751 | 25.751 | 25.751 | 0.0 | 94.12 Neigh | 0.44193 | 0.44193 | 0.44193 | 0.0 | 1.62 Comm | 0.34242 | 0.34242 | 0.34242 | 0.0 | 1.25 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.00 Other | | 0.8225 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71138 ave 71138 max 71138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71138 Ave neighs/atom = 613.259 Neighbor list builds = 36 Dangerous builds = 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 : 868810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868810 -408.14059 -408.14059 5.2535098 -13.922389 -4.4480525 34.130971 -408.14059 0 868900 -408.14061 -408.14061 -1.7123854 -2.2961115 -1.7533032 -1.0877414 -408.14061 0 869000 -408.14061 -408.14061 -0.18210225 -0.47555084 -0.17492005 0.10416413 -408.14061 0 869100 -408.14061 -408.14061 0.019034984 0.011542168 0.036280794 0.0092819895 -408.14061 0 869200 -408.14061 -408.14061 2.8855238e-05 2.1473177e-05 3.4994595e-05 3.0097941e-05 -408.14061 0 869280 -408.14061 -408.14061 1.3046508e-07 6.4717113e-07 -3.5484112e-07 9.9065214e-08 -408.14061 0 Loop time of 21.3556 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 = -408.140591838 -408.140610623 -408.140610623 Force two-norm initial, final = 0.0391362 6.40707e-10 Force max component initial, final = 0.029096 5.51707e-10 Final line search alpha, max atom move = 1 5.51707e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.268 | 20.268 | 20.268 | 0.0 | 94.91 Neigh | 0.048765 | 0.048765 | 0.048765 | 0.0 | 0.23 Comm | 0.208 | 0.208 | 0.208 | 0.0 | 0.97 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.10 Other | | 0.8093 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71126 ave 71126 max 71126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71126 Ave neighs/atom = 613.155 Neighbor list builds = 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 : 869280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869280 -408.16465 -408.16465 -49.64564 94.188601 8.6509814 -251.7765 -408.16465 0 869300 -408.16479 -408.16479 -2.7884816 -14.741218 18.773888 -12.398115 -408.16479 0 869400 -408.16482 -408.16482 0.11188188 -0.89025255 0.15514137 1.0707568 -408.16482 0 869500 -408.16482 -408.16482 0.20258367 0.081940629 0.70570683 -0.17989643 -408.16482 0 869600 -408.16482 -408.16482 -0.098295996 0.07532181 -0.26643376 -0.10377603 -408.16482 0 869700 -408.16482 -408.16482 -0.00088232534 0.00088250128 1.5351593e-06 -0.0035310125 -408.16482 0 869800 -408.16482 -408.16482 5.8739719e-06 1.0523323e-05 8.0735969e-06 -9.7500376e-07 -408.16482 0 869900 -408.16482 -408.16482 3.7850134e-09 7.1695813e-09 7.7516471e-10 3.4102941e-09 -408.16482 0 869961 -408.16482 -408.16482 1.1577114e-09 -6.1489128e-10 3.8628162e-09 2.2520933e-10 -408.16482 0 Loop time of 31.2062 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.164652821 -408.164819895 -408.164819895 Force two-norm initial, final = 0.239142 4.3288e-12 Force max component initial, final = 0.214636 3.29288e-12 Final line search alpha, max atom move = 1 3.29288e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.987 | 28.987 | 28.987 | 0.0 | 92.89 Neigh | 0.42661 | 0.42661 | 0.42661 | 0.0 | 1.37 Comm | 0.49451 | 0.49451 | 0.49451 | 0.0 | 1.58 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.06 Other | | 1.28 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 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 : 869961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869961 -408.21576 -408.21576 -100.60549 197.4439 26.199067 -525.45944 -408.21576 0 870000 -408.21639 -408.21639 -1.5552983 -5.1068618 -35.761307 36.202274 -408.21639 0 870100 -408.21645 -408.21645 -3.4888573 0.49224535 -9.8484312 -1.110386 -408.21645 0 870200 -408.21646 -408.21646 -0.60123658 0.37455028 -0.44669524 -1.7315648 -408.21646 0 870300 -408.21646 -408.21646 -0.01541113 0.04451892 -0.032649035 -0.058103275 -408.21646 0 870400 -408.21646 -408.21646 -0.0048960851 -0.0043251345 -0.004523133 -0.0058399879 -408.21646 0 870500 -408.21646 -408.21646 -0.0011264785 -0.0011968726 -0.0010866036 -0.0010959593 -408.21646 0 870600 -408.21646 -408.21646 -6.7451584e-06 -7.3886233e-06 -7.3833066e-06 -5.4635453e-06 -408.21646 0 870700 -408.21646 -408.21646 7.840612e-08 1.2413025e-07 9.623714e-08 1.4850973e-08 -408.21646 0 870800 -408.21646 -408.21646 1.088095e-09 1.9600434e-09 5.518994e-09 -4.2147524e-09 -408.21646 0 870801 -408.21646 -408.21646 -7.2943009e-10 -1.2408087e-09 -8.5607459e-10 -9.1406942e-11 -408.21646 0 Loop time of 38.719 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 = -408.215762745 -408.21645649 -408.21645649 Force two-norm initial, final = 0.498566 2.72653e-12 Force max component initial, final = 0.447924 1.05753e-12 Final line search alpha, max atom move = 1 1.05753e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.886 | 35.886 | 35.886 | 0.0 | 92.68 Neigh | 0.70934 | 0.70934 | 0.70934 | 0.0 | 1.83 Comm | 0.50509 | 0.50509 | 0.50509 | 0.0 | 1.30 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.06 Other | | 1.595 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 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 : 870801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870801 -408.29332 -408.29332 -152.89632 290.59698 42.258559 -791.54449 -408.29332 0 870900 -408.29487 -408.29487 -10.862481 0.63444539 -14.662087 -18.559802 -408.29487 0 871000 -408.29489 -408.29489 -0.36893632 0.44811562 -0.72894679 -0.82597778 -408.29489 0 871100 -408.29489 -408.29489 -1.647671 -1.6810206 -1.3239463 -1.9380461 -408.29489 0 871200 -408.29489 -408.29489 0.0096222774 -0.11059602 0.13795305 0.0015098082 -408.29489 0 871300 -408.29489 -408.29489 -0.0003678097 -0.00059558916 -0.00094548301 0.00043764306 -408.29489 0 871400 -408.29489 -408.29489 -3.5527105e-06 -2.9496774e-07 5.8569483e-06 -1.6220112e-05 -408.29489 0 871500 -408.29489 -408.29489 -2.6642362e-08 -1.0767832e-08 -3.9319583e-08 -2.9839671e-08 -408.29489 0 871504 -408.29489 -408.29489 2.7250854e-09 6.0420002e-09 1.3139255e-08 -1.1005999e-08 -408.29489 0 Loop time of 32.793 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 = -408.293317635 -408.294889434 -408.294889434 Force two-norm initial, final = 0.748768 1.6747e-11 Force max component initial, final = 0.674674 1.1198e-11 Final line search alpha, max atom move = 1 1.1198e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.185 | 30.185 | 30.185 | 0.0 | 92.05 Neigh | 0.98086 | 0.98086 | 0.98086 | 0.0 | 2.99 Comm | 0.43294 | 0.43294 | 0.43294 | 0.0 | 1.32 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.05 Other | | 1.176 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 83 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 : 871504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871504 -408.39632 -408.39632 -207.13177 362.64451 60.862342 -1044.9022 -408.39632 0 871600 -408.39903 -408.39903 4.6194546 20.860941 -8.9670702 1.9644926 -408.39903 0 871700 -408.39907 -408.39907 0.038628129 4.8111546 -1.5471098 -3.1481605 -408.39907 0 871800 -408.39907 -408.39907 0.29638399 1.2192002 0.051698471 -0.38174672 -408.39907 0 871900 -408.39907 -408.39907 -0.060639407 0.35772976 -0.63780031 0.098152332 -408.39907 0 872000 -408.39907 -408.39907 0.01110581 0.1444304 -0.042810678 -0.068302289 -408.39907 0 872100 -408.39907 -408.39907 0.017846913 0.029580496 0.020732782 0.0032274605 -408.39907 0 872200 -408.39907 -408.39907 0.00023068019 2.9536657e-05 7.0018509e-05 0.00059248541 -408.39907 0 872300 -408.39907 -408.39907 1.1045239e-06 4.9982245e-07 1.7138714e-06 1.0998777e-06 -408.39907 0 872385 -408.39907 -408.39907 -5.7931338e-09 -3.0953449e-09 -1.5145336e-08 8.6127977e-10 -408.39907 0 Loop time of 40.8782 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 = -408.396320764 -408.399072756 -408.399072756 Force two-norm initial, final = 0.982424 1.69266e-11 Force max component initial, final = 0.890482 1.29051e-11 Final line search alpha, max atom move = 1 1.29051e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.773 | 37.773 | 37.773 | 0.0 | 92.40 Neigh | 1.0978 | 1.0978 | 1.0978 | 0.0 | 2.69 Comm | 0.58284 | 0.58284 | 0.58284 | 0.0 | 1.43 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.06 Other | | 1.402 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 872385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872385 -408.52321 -408.52321 -250.9433 425.36992 85.23234 -1263.4322 -408.52321 0 872400 -408.52647 -408.52647 -14.117776 -230.63145 -11.904626 200.18274 -408.52647 0 872500 -408.52729 -408.52729 -6.6784513 -18.742312 87.760604 -89.053646 -408.52729 0 872600 -408.52733 -408.52733 -2.3564089 -1.8516602 -2.8551617 -2.3624049 -408.52733 0 872700 -408.52733 -408.52733 -2.7984315 -3.8530442 -4.5222418 -0.020008336 -408.52733 0 872800 -408.52733 -408.52733 0.81631925 -0.13608846 1.3273648 1.2576814 -408.52733 0 872900 -408.52733 -408.52733 0.072949123 0.0024953405 0.074700947 0.14165108 -408.52733 0 873000 -408.52733 -408.52733 0.022500546 -0.1078419 0.046175841 0.1291677 -408.52733 0 873100 -408.52733 -408.52733 -0.0016825896 -0.029780575 0.0089428606 0.015789945 -408.52733 0 873191 -408.52733 -408.52733 1.4516764e-05 -6.5240421e-07 3.0349098e-05 1.3853597e-05 -408.52733 0 Loop time of 37.6645 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 = -408.523207394 -408.527330738 -408.527330738 Force two-norm initial, final = 1.18545 2.84989e-08 Force max component initial, final = 1.07649 2.58534e-08 Final line search alpha, max atom move = 1 2.58534e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.765 | 34.765 | 34.765 | 0.0 | 92.30 Neigh | 1.1156 | 1.1156 | 1.1156 | 0.0 | 2.96 Comm | 0.54674 | 0.54674 | 0.54674 | 0.0 | 1.45 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.01 Other | | 1.235 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 873191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873191 -408.67164 -408.67164 -286.35466 475.00504 114.47519 -1448.5442 -408.67164 0 873200 -408.67557 -408.67557 -404.28232 -46.82743 -622.79558 -543.22394 -408.67557 0 873300 -408.67712 -408.67712 -51.949258 -106.21387 -55.031174 5.3972704 -408.67712 0 873400 -408.6772 -408.6772 0.17908365 1.0758503 0.29884622 -0.83744555 -408.6772 0 873500 -408.6772 -408.6772 3.6434802 6.4832967 1.7298194 2.7173245 -408.6772 0 873600 -408.6772 -408.6772 0.022571751 0.12775411 -0.12391968 0.063880829 -408.6772 0 873630 -408.6772 -408.6772 0.0017313551 -0.00092045928 -0.00087630225 0.006990827 -408.6772 0 Loop time of 21.089 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 = -408.671641171 -408.677204825 -408.677204825 Force two-norm initial, final = 1.3574 9.76923e-06 Force max component initial, final = 1.23389 5.9557e-06 Final line search alpha, max atom move = 1 5.9557e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.763 | 18.763 | 18.763 | 0.0 | 88.97 Neigh | 1.1714 | 1.1714 | 1.1714 | 0.0 | 5.55 Comm | 0.42931 | 0.42931 | 0.42931 | 0.0 | 2.04 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021376 | 0.021376 | 0.021376 | 0.0 | 0.10 Other | | 0.7033 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873630 -408.83816 -408.83816 -318.92736 493.31076 149.73495 -1599.8278 -408.83816 0 873700 -408.84488 -408.84488 41.964687 81.881795 63.0133 -19.001035 -408.84488 0 873800 -408.84509 -408.84509 2.5762341 -8.1806757 13.997177 1.9122007 -408.84509 0 873900 -408.8451 -408.8451 -0.072984703 0.057153157 -2.4494737 2.1733665 -408.8451 0 874000 -408.8451 -408.8451 -2.1982381 -0.94220009 -3.4309208 -2.2215933 -408.8451 0 874100 -408.8451 -408.8451 -0.008637974 -0.027099523 0.026530797 -0.025345197 -408.8451 0 874152 -408.8451 -408.8451 0.0032461914 -0.003987236 0.013402775 0.00032303532 -408.8451 0 Loop time of 24.7584 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 = -408.838161318 -408.845098291 -408.845098291 Force two-norm initial, final = 1.4932 1.19965e-05 Force max component initial, final = 1.36236 1.14105e-05 Final line search alpha, max atom move = 1 1.14105e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.27 | 22.27 | 22.27 | 0.0 | 89.95 Neigh | 1.1494 | 1.1494 | 1.1494 | 0.0 | 4.64 Comm | 0.46857 | 0.46857 | 0.46857 | 0.0 | 1.89 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.00 Other | | 0.8692 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 874152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874152 -409.01809 -409.01809 -338.58976 483.97133 193.5645 -1693.3051 -409.01809 0 874200 -409.02561 -409.02561 11.824603 -14.709988 38.848109 11.335687 -409.02561 0 874300 -409.02609 -409.02609 3.691612 6.3798498 -1.367477 6.0624633 -409.02609 0 874400 -409.0261 -409.0261 3.2122677 6.4602479 3.5446689 -0.36811382 -409.0261 0 874500 -409.0261 -409.0261 0.34332011 1.0289073 0.7802402 -0.77918712 -409.0261 0 874600 -409.0261 -409.0261 -0.0025714499 -0.022780507 0.026525555 -0.011459398 -409.0261 0 874700 -409.0261 -409.0261 0.007614054 0.010302016 0.011060396 0.00147975 -409.0261 0 874800 -409.0261 -409.0261 0.00051609169 -0.00015650189 0.0014313108 0.00027346611 -409.0261 0 874900 -409.0261 -409.0261 2.5271205e-07 -3.5487886e-06 3.7048818e-06 6.020429e-07 -409.0261 0 875000 -409.0261 -409.0261 -5.5949013e-09 -2.1443089e-08 1.1710269e-08 -7.0518836e-09 -409.0261 0 875025 -409.0261 -409.0261 -3.9516665e-09 -2.2086339e-09 -6.8096595e-10 -8.9653996e-09 -409.0261 0 Loop time of 40.4667 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.018090438 -409.026096539 -409.026096539 Force two-norm initial, final = 1.57525 1.05834e-11 Force max component initial, final = 1.44151 7.6338e-12 Final line search alpha, max atom move = 1 7.6338e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.328 | 37.328 | 37.328 | 0.0 | 92.24 Neigh | 1.0686 | 1.0686 | 1.0686 | 0.0 | 2.64 Comm | 0.57362 | 0.57362 | 0.57362 | 0.0 | 1.42 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.01838 | 0.01838 | 0.01838 | 0.0 | 0.05 Other | | 1.478 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 875025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875025 -409.20521 -409.20521 -348.04793 434.09402 245.96102 -1724.1988 -409.20521 0 875100 -409.21339 -409.21339 -31.327902 -6.7922005 -27.663292 -59.528212 -409.21339 0 875200 -409.21377 -409.21377 3.5804106 4.4739417 0.52378782 5.7435022 -409.21377 0 875300 -409.21378 -409.21378 0.044688488 -1.439753 -0.67512853 2.248947 -409.21378 0 875400 -409.21378 -409.21378 -0.0017314125 0.0020572839 -0.0066444983 -0.00060702326 -409.21378 0 875500 -409.21378 -409.21378 0.0056681495 0.0048137959 0.0082255838 0.0039650687 -409.21378 0 875600 -409.21378 -409.21378 7.4080481e-06 9.6516466e-05 7.723781e-05 -0.00015153013 -409.21378 0 875700 -409.21378 -409.21378 -7.4602689e-08 -8.4952037e-07 2.0441193e-06 -1.418407e-06 -409.21378 0 875800 -409.21378 -409.21378 6.7944647e-08 8.508753e-08 6.0249563e-08 5.849685e-08 -409.21378 0 875865 -409.21378 -409.21378 -3.1432755e-08 -4.3890522e-08 1.6216973e-08 -6.6624715e-08 -409.21378 0 Loop time of 39.5131 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 = -409.205214938 -409.213778945 -409.213778945 Force two-norm initial, final = 1.59754 6.9597e-11 Force max component initial, final = 1.46734 5.67123e-11 Final line search alpha, max atom move = 1 5.67123e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.133 | 36.133 | 36.133 | 0.0 | 91.45 Neigh | 1.4485 | 1.4485 | 1.4485 | 0.0 | 3.67 Comm | 0.66004 | 0.66004 | 0.66004 | 0.0 | 1.67 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.042789 | 0.042789 | 0.042789 | 0.0 | 0.11 Other | | 1.228 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 124 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 : 875865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875865 -409.39168 -409.39168 -342.27147 347.50846 308.1588 -1682.4817 -409.39168 0 875900 -409.39957 -409.39957 -4.2229488 -21.763019 -5.3759637 14.470136 -409.39957 0 876000 -409.40009 -409.40009 -2.0233731 -1.6809702 -5.9665602 1.5774112 -409.40009 0 876100 -409.4001 -409.4001 -0.57036808 -0.3481798 -1.1920526 -0.17087183 -409.4001 0 876200 -409.4001 -409.4001 0.024246294 -0.27209281 0.2475122 0.09731949 -409.4001 0 876245 -409.4001 -409.4001 0.006267031 -0.0019588193 -0.0065976654 0.027357578 -409.4001 0 Loop time of 18.2726 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 = -409.391681279 -409.400098767 -409.400098767 Force two-norm initial, final = 1.55501 4.61841e-05 Force max component initial, final = 1.43137 2.32803e-05 Final line search alpha, max atom move = 1 2.32803e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.364 | 16.364 | 16.364 | 0.0 | 89.55 Neigh | 0.9837 | 0.9837 | 0.9837 | 0.0 | 5.38 Comm | 0.26594 | 0.26594 | 0.26594 | 0.0 | 1.46 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.00 Other | | 0.6581 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876245 -409.56828 -409.56828 -321.26232 224.48269 378.96545 -1567.2351 -409.56828 0 876300 -409.5753 -409.5753 -96.952603 -143.15102 -216.03487 68.328076 -409.5753 0 876400 -409.57576 -409.57576 6.6059175 16.334264 25.732773 -22.249285 -409.57576 0 876500 -409.57578 -409.57578 0.41557911 0.62869467 2.373391 -1.7553484 -409.57578 0 876600 -409.57578 -409.57578 0.36392115 0.34672067 0.4217568 0.32328599 -409.57578 0 876700 -409.57578 -409.57578 -0.0049397997 -0.0029875407 -0.0070486551 -0.0047832032 -409.57578 0 876798 -409.57578 -409.57578 -0.00022625971 -0.00026535764 -0.00021868228 -0.00019473923 -409.57578 0 Loop time of 26.8665 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.5682845 -409.575780503 -409.575780503 Force two-norm initial, final = 1.45086 4.05355e-07 Force max component initial, final = 1.33292 2.25583e-07 Final line search alpha, max atom move = 1 2.25583e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.711 | 23.711 | 23.711 | 0.0 | 88.26 Neigh | 1.97 | 1.97 | 1.97 | 0.0 | 7.33 Comm | 0.34201 | 0.34201 | 0.34201 | 0.0 | 1.27 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.00 Other | | 0.8416 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 169 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 : 876798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876798 -409.72517 -409.72517 -283.10659 63.546228 452.33126 -1365.1973 -409.72517 0 876800 -409.72568 -409.72568 -353.19565 -427.29649 -545.38651 -86.903947 -409.72568 0 876900 -409.73102 -409.73102 2.2780073 5.7492966 -3.5144176 4.5991429 -409.73102 0 877000 -409.73105 -409.73105 0.21408935 0.025510703 0.58593844 0.030818916 -409.73105 0 877100 -409.73105 -409.73105 -0.009803049 0.41807996 -0.41706688 -0.030422226 -409.73105 0 877200 -409.73105 -409.73105 0.025529873 0.026730482 0.056740984 -0.0068818472 -409.73105 0 877300 -409.73105 -409.73105 0.018113309 0.012396599 0.028245087 0.013698241 -409.73105 0 877400 -409.73105 -409.73105 -0.00087323597 -0.017485787 0.019648669 -0.00478259 -409.73105 0 877500 -409.73105 -409.73105 -0.00053031022 -0.00059693406 -0.00054530905 -0.00044868756 -409.73105 0 877600 -409.73105 -409.73105 -1.8235778e-07 -2.8106393e-07 -2.5150534e-07 -1.4504082e-08 -409.73105 0 877700 -409.73105 -409.73105 1.7771302e-08 -3.3295764e-08 7.0546961e-08 1.6062709e-08 -409.73105 0 877800 -409.73105 -409.73105 -6.2473346e-09 -9.0527977e-09 8.5066481e-09 -1.8195854e-08 -409.73105 0 877827 -409.73105 -409.73105 9.5668575e-09 1.2139623e-08 9.0507846e-09 7.5101647e-09 -409.73105 0 Loop time of 47.2437 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.725170325 -409.731046323 -409.731046323 Force two-norm initial, final = 1.28244 1.5964e-11 Force max component initial, final = 1.16076 1.03184e-11 Final line search alpha, max atom move = 1 1.03184e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.085 | 44.085 | 44.085 | 0.0 | 93.31 Neigh | 0.69515 | 0.69515 | 0.69515 | 0.0 | 1.47 Comm | 0.62687 | 0.62687 | 0.62687 | 0.0 | 1.33 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.04 Modify | 0.059406 | 0.059406 | 0.059406 | 0.0 | 0.13 Other | | 1.756 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877827 -409.853 -409.853 -234.85515 -129.42318 527.51538 -1102.6577 -409.853 0 877900 -409.85672 -409.85672 38.669595 -22.122686 19.717909 118.41356 -409.85672 0 878000 -409.85693 -409.85693 7.3132986 7.9361926 1.9074753 12.096228 -409.85693 0 878100 -409.85693 -409.85693 2.9781416 0.50419781 3.7068131 4.7234139 -409.85693 0 878200 -409.85694 -409.85694 -1.7182466 -3.9497843 -1.0472274 -0.15772823 -409.85694 0 878300 -409.85694 -409.85694 -0.071644202 -0.097047689 -0.0027080193 -0.1151769 -409.85694 0 878400 -409.85694 -409.85694 -0.037907416 0.0077942235 -0.0332352 -0.088281273 -409.85694 0 878500 -409.85694 -409.85694 0.00018685549 0.018219465 -0.013769916 -0.0038889823 -409.85694 0 878600 -409.85694 -409.85694 -4.1199947e-05 -8.385219e-06 -2.8135334e-05 -8.7079289e-05 -409.85694 0 878700 -409.85694 -409.85694 1.0333633e-08 -1.3193352e-09 8.7495964e-09 2.3570639e-08 -409.85694 0 878800 -409.85694 -409.85694 -1.0659987e-08 -2.6814992e-09 1.4777676e-08 -4.4076138e-08 -409.85694 0 Loop time of 45.0802 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.853000601 -409.85693605 -409.85693605 Force two-norm initial, final = 1.09018 4.20076e-11 Force max component initial, final = 0.93732 3.74751e-11 Final line search alpha, max atom move = 1 3.74751e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.008 | 42.008 | 42.008 | 0.0 | 93.19 Neigh | 1.0409 | 1.0409 | 1.0409 | 0.0 | 2.31 Comm | 0.6408 | 0.6408 | 0.6408 | 0.0 | 1.42 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.00 Other | | 1.388 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 878800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878800 -409.94487 -409.94487 -164.63707 -313.86424 595.89964 -775.94662 -409.94487 0 878900 -409.94693 -409.94693 13.787807 37.962814 0.50791209 2.8926942 -409.94693 0 879000 -409.94696 -409.94696 1.2415835 1.2324492 4.9923987 -2.5000974 -409.94696 0 879100 -409.94696 -409.94696 0.32719135 1.2300474 -0.85081611 0.60234272 -409.94696 0 879200 -409.94696 -409.94696 -0.18769319 0.051278663 -0.69460483 0.080246595 -409.94696 0 879300 -409.94696 -409.94696 -0.00061637294 9.2524441e-05 -0.01153116 0.0095895169 -409.94696 0 879400 -409.94696 -409.94696 -0.00062857978 -0.012136114 0.0040888408 0.0061615339 -409.94696 0 879500 -409.94696 -409.94696 -0.00061103425 -0.0010860843 0.00039399985 -0.0011410183 -409.94696 0 879600 -409.94696 -409.94696 3.064766e-06 7.3747859e-06 -5.122418e-07 2.3317539e-06 -409.94696 0 879627 -409.94696 -409.94696 1.3552564e-08 -1.583803e-08 5.9758177e-08 -3.2624559e-09 -409.94696 0 Loop time of 38.5265 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 = -409.944874443 -409.946960575 -409.946960575 Force two-norm initial, final = 0.901433 1.82614e-10 Force max component initial, final = 0.659475 5.07666e-11 Final line search alpha, max atom move = 1 5.07666e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.249 | 35.249 | 35.249 | 0.0 | 91.49 Neigh | 1.1307 | 1.1307 | 1.1307 | 0.0 | 2.93 Comm | 0.61037 | 0.61037 | 0.61037 | 0.0 | 1.58 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.001946 | 0.001946 | 0.001946 | 0.0 | 0.01 Other | | 1.534 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 879627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879627 -409.99768 -409.99768 -94.635883 -487.16559 647.63044 -444.3725 -409.99768 0 879700 -409.9985 -409.9985 -7.9202294 -10.93262 0.16212878 -12.990197 -409.9985 0 879800 -409.9985 -409.9985 -0.50448746 -1.8483994 0.42014862 -0.085211571 -409.9985 0 879900 -409.9985 -409.9985 0.038129113 0.8296859 -0.95459898 0.23930042 -409.9985 0 880000 -409.9985 -409.9985 1.1595708 2.8583387 1.9883782 -1.3680044 -409.9985 0 880100 -409.9985 -409.9985 0.081039846 -0.43962147 0.17929547 0.50344554 -409.9985 0 880200 -409.9985 -409.9985 -0.0067408229 -0.1376328 0.0088197221 0.1085906 -409.9985 0 880300 -409.9985 -409.9985 -0.0022191662 -0.0032189308 -0.0017708817 -0.001667686 -409.9985 0 880400 -409.9985 -409.9985 4.0736736e-05 4.353207e-05 4.1362423e-05 3.7315714e-05 -409.9985 0 880500 -409.9985 -409.9985 3.830284e-08 1.0615724e-07 -2.2391831e-08 3.1143111e-08 -409.9985 0 880503 -409.9985 -409.9985 -1.3367427e-07 -1.594254e-07 6.1854261e-08 -3.0345167e-07 -409.9985 0 Loop time of 39.9277 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 = -409.997680714 -409.998503182 -409.998503182 Force two-norm initial, final = 0.796146 2.97324e-10 Force max component initial, final = 0.550351 2.57895e-10 Final line search alpha, max atom move = 1 2.57895e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.414 | 37.414 | 37.414 | 0.0 | 93.70 Neigh | 0.52124 | 0.52124 | 0.52124 | 0.0 | 1.31 Comm | 0.57503 | 0.57503 | 0.57503 | 0.0 | 1.44 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.01 Other | | 1.415 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880503 -410.01324 -410.01324 -27.353027 -628.44536 674.77452 -128.38824 -410.01324 0 880600 -410.01352 -410.01352 0.63147526 1.8881357 -3.3849618 3.3912519 -410.01352 0 880700 -410.01352 -410.01352 -2.0375094 -0.52878986 -2.7533588 -2.8303795 -410.01352 0 880800 -410.01352 -410.01352 0.026741555 -0.65412721 -0.29319366 1.0275455 -410.01352 0 880900 -410.01352 -410.01352 0.26658022 -0.18235896 0.61547098 0.36662865 -410.01352 0 881000 -410.01352 -410.01352 0.0020174025 0.00066594257 -0.0075664543 0.012952719 -410.01352 0 881100 -410.01352 -410.01352 0.00040082332 -0.0010782724 0.00087313284 0.0014076096 -410.01352 0 881200 -410.01352 -410.01352 3.2066055e-05 -6.4334399e-05 0.00021394074 -5.3408178e-05 -410.01352 0 881300 -410.01352 -410.01352 -2.2027748e-08 -3.3552829e-09 -1.9878256e-08 -4.2849707e-08 -410.01352 0 881378 -410.01352 -410.01352 -2.4345969e-09 -5.5893702e-09 3.4379877e-08 -3.6094297e-08 -410.01352 0 Loop time of 39.5793 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 = -410.013241211 -410.013517659 -410.013517659 Force two-norm initial, final = 0.792331 4.27716e-11 Force max component initial, final = 0.573378 3.06713e-11 Final line search alpha, max atom move = 1 3.06713e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.501 | 37.501 | 37.501 | 0.0 | 94.75 Neigh | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.54 Comm | 0.59644 | 0.59644 | 0.59644 | 0.0 | 1.51 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.06 Other | | 1.244 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 881378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881378 -409.99763 -409.99763 29.852718 -719.55216 671.76802 137.34229 -409.99763 0 881400 -409.99792 -409.99792 -14.762742 -29.834458 -8.6135802 -5.8401868 -409.99792 0 881500 -409.99793 -409.99793 -0.19032 -0.16675393 -0.31776691 -0.086439161 -409.99793 0 881600 -409.99793 -409.99793 0.053943897 0.25141279 -0.0080424362 -0.08153866 -409.99793 0 881700 -409.99793 -409.99793 -0.0005911188 -0.00086097076 -0.00048943387 -0.00042295176 -409.99793 0 881800 -409.99793 -409.99793 1.8133281e-08 -1.677531e-06 9.8857178e-07 7.4335911e-07 -409.99793 0 881900 -409.99793 -409.99793 2.1421719e-08 4.1156123e-08 2.7281819e-08 -4.172785e-09 -409.99793 0 881950 -409.99793 -409.99793 -3.9583358e-09 -6.8285969e-09 -9.1208952e-10 -4.1343211e-09 -409.99793 0 Loop time of 26.0015 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 = -409.997634999 -409.997933895 -409.997933895 Force two-norm initial, final = 0.845697 1.05037e-11 Force max component initial, final = 0.611414 5.80478e-12 Final line search alpha, max atom move = 1 5.80478e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.372 | 24.372 | 24.372 | 0.0 | 93.73 Neigh | 0.2608 | 0.2608 | 0.2608 | 0.0 | 1.00 Comm | 0.33785 | 0.33785 | 0.33785 | 0.0 | 1.30 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 1.03 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 881950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881950 -409.9596 -409.9596 70.656174 -756.99867 640.19622 328.77097 -409.9596 0 882000 -409.96015 -409.96015 8.5457967 -5.4141591 11.18089 19.870659 -409.96015 0 882100 -409.96017 -409.96017 4.4192698 0.77029853 5.9290162 6.5584947 -409.96017 0 882200 -409.96017 -409.96017 4.6843929 4.4674594 2.8971939 6.6885254 -409.96017 0 882300 -409.96017 -409.96017 1.270062 0.092118238 2.291104 1.4269638 -409.96017 0 882400 -409.96017 -409.96017 0.15126144 0.21714316 0.30886907 -0.072227915 -409.96017 0 882500 -409.96017 -409.96017 0.00060962187 -0.0080799547 0.010211802 -0.00030298221 -409.96017 0 882600 -409.96017 -409.96017 0.0011960049 0.00078339204 0.00097798656 0.0018266362 -409.96017 0 882700 -409.96017 -409.96017 1.0206517e-08 4.7696623e-07 -1.6967002e-07 -2.7667666e-07 -409.96017 0 882756 -409.96017 -409.96017 8.7268397e-09 1.9918029e-08 7.5814926e-09 -1.3190023e-09 -409.96017 0 Loop time of 36.9556 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 = -409.959598736 -409.96017228 -409.96017228 Force two-norm initial, final = 0.89275 3.81541e-11 Force max component initial, final = 0.643247 1.69328e-11 Final line search alpha, max atom move = 1 1.69328e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.677 | 34.677 | 34.677 | 0.0 | 93.83 Neigh | 0.52772 | 0.52772 | 0.52772 | 0.0 | 1.43 Comm | 0.42977 | 0.42977 | 0.42977 | 0.0 | 1.16 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.022156 | 0.022156 | 0.022156 | 0.0 | 0.06 Other | | 1.299 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 882756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882756 -409.90875 -409.90875 95.739422 -737.74196 582.00625 442.95398 -409.90875 0 882800 -409.90954 -409.90954 19.192089 -9.6700464 41.691985 25.554329 -409.90954 0 882900 -409.90956 -409.90956 -1.2425148 0.23115144 -3.8415505 -0.11714527 -409.90956 0 883000 -409.90956 -409.90956 0.17836578 0.11493934 0.38560093 0.034557061 -409.90956 0 883100 -409.90956 -409.90956 0.001765108 0.041187571 -0.019594546 -0.016297701 -409.90956 0 883200 -409.90956 -409.90956 -0.0053828592 -0.0082046672 -0.0025770109 -0.0053668994 -409.90956 0 883208 -409.90956 -409.90956 -0.0019924561 0.0006450536 -0.0049550978 -0.001667324 -409.90956 0 Loop time of 20.8564 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 = -409.908753037 -409.909563318 -409.909563318 Force two-norm initial, final = 0.892019 4.55288e-06 Force max component initial, final = 0.626915 4.20976e-06 Final line search alpha, max atom move = 1 4.20976e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 93.46 Neigh | 0.40192 | 0.40192 | 0.40192 | 0.0 | 1.93 Comm | 0.25809 | 0.25809 | 0.25809 | 0.0 | 1.24 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.01 Other | | 0.7024 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883208 -409.85417 -409.85417 107.86289 -664.86504 504.55398 483.89972 -409.85417 0 883300 -409.85503 -409.85503 2.1639019 9.1622899 -5.7339598 3.0633756 -409.85503 0 883400 -409.85504 -409.85504 0.41949146 1.0987177 0.58957563 -0.42981892 -409.85504 0 883500 -409.85504 -409.85504 -0.28653186 0.019921462 -0.35824408 -0.52127296 -409.85504 0 883600 -409.85504 -409.85504 -0.028476661 0.13729108 0.061291319 -0.28401239 -409.85504 0 883700 -409.85504 -409.85504 0.0017895996 -0.0026731943 0.0051717475 0.0028702457 -409.85504 0 883800 -409.85504 -409.85504 0.00047794796 0.00029659956 0.0008119937 0.00032525063 -409.85504 0 883900 -409.85504 -409.85504 4.0268077e-06 7.4907854e-07 4.1178188e-06 7.2135258e-06 -409.85504 0 884000 -409.85504 -409.85504 -5.5544477e-08 -6.6175367e-09 -1.0150464e-07 -5.8511255e-08 -409.85504 0 884100 -409.85504 -409.85504 -1.0880753e-08 -1.3865031e-08 -1.2751552e-08 -6.0256757e-09 -409.85504 0 884150 -409.85504 -409.85504 1.1475349e-08 1.6780818e-08 5.2937363e-09 1.2351494e-08 -409.85504 0 Loop time of 42.9701 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 = -409.85417396 -409.855036351 -409.855036351 Force two-norm initial, final = 0.831416 1.83631e-11 Force max component initial, final = 0.565025 1.42668e-11 Final line search alpha, max atom move = 1 1.42668e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.486 | 40.486 | 40.486 | 0.0 | 94.22 Neigh | 0.34245 | 0.34245 | 0.34245 | 0.0 | 0.80 Comm | 0.64181 | 0.64181 | 0.64181 | 0.0 | 1.49 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.04 Other | | 1.481 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884150 -409.80351 -409.80351 99.555309 -560.18026 409.17338 449.6728 -409.80351 0 884200 -409.8042 -409.8042 -4.7965502 10.555898 -31.186966 6.2414168 -409.8042 0 884300 -409.80423 -409.80423 -0.36534494 0.14545448 -0.51489296 -0.72659633 -409.80423 0 884400 -409.80423 -409.80423 0.28797572 0.26982145 0.53198528 0.062120438 -409.80423 0 884500 -409.80423 -409.80423 -0.0022243721 -0.0024419581 -0.0033094887 -0.0009216696 -409.80423 0 884600 -409.80423 -409.80423 4.1302556e-07 8.2969474e-06 6.2314856e-06 -1.3289356e-05 -409.80423 0 884689 -409.80423 -409.80423 -4.0879855e-08 -4.9213739e-08 -4.2866173e-08 -3.0559654e-08 -409.80423 0 Loop time of 24.8492 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 = -409.803512031 -409.804226864 -409.804226864 Force two-norm initial, final = 0.714252 7.81414e-11 Force max component initial, final = 0.476098 4.18414e-11 Final line search alpha, max atom move = 1 4.18414e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.17 | 23.17 | 23.17 | 0.0 | 93.24 Neigh | 0.4142 | 0.4142 | 0.4142 | 0.0 | 1.67 Comm | 0.42648 | 0.42648 | 0.42648 | 0.0 | 1.72 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.8374 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 884689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884689 -409.76265 -409.76265 84.34432 -422.89301 303.0808 372.84516 -409.76265 0 884700 -409.76301 -409.76301 12.101393 -65.710021 56.193849 45.820351 -409.76301 0 884800 -409.76311 -409.76311 -2.1844249 -1.8015328 -4.9535222 0.20178009 -409.76311 0 884900 -409.76311 -409.76311 -0.96577314 0.25618796 1.5137171 -4.6672244 -409.76311 0 885000 -409.76311 -409.76311 0.62204405 0.54757423 0.67127131 0.64728659 -409.76311 0 885100 -409.76311 -409.76311 -0.25891053 -0.2250396 0.064087028 -0.61577901 -409.76311 0 885200 -409.76311 -409.76311 -0.0046806189 -0.010830893 -0.009215808 0.0060048446 -409.76311 0 885300 -409.76311 -409.76311 -0.00053469047 -0.0011289539 -0.00094186911 0.00046675156 -409.76311 0 885400 -409.76311 -409.76311 -8.375796e-06 -8.5171259e-06 -8.6148658e-06 -7.9953961e-06 -409.76311 0 885500 -409.76311 -409.76311 1.5774501e-08 6.3691688e-08 -4.5271942e-08 2.8903758e-08 -409.76311 0 885506 -409.76311 -409.76311 7.1091602e-10 2.5376939e-09 -7.2247154e-10 3.1752566e-10 -409.76311 0 Loop time of 37.5375 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 = -409.762648274 -409.763111345 -409.763111345 Force two-norm initial, final = 0.553926 7.7444e-12 Force max component initial, final = 0.359444 2.27628e-12 Final line search alpha, max atom move = 1 2.27628e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.412 | 35.412 | 35.412 | 0.0 | 94.34 Neigh | 0.37812 | 0.37812 | 0.37812 | 0.0 | 1.01 Comm | 0.49549 | 0.49549 | 0.49549 | 0.0 | 1.32 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.00 Other | | 1.25 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 885506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885506 -409.73566 -409.73566 53.303102 -270.71382 188.49905 242.12408 -409.73566 0 885600 -409.73586 -409.73586 1.5656149 1.674942 2.1863034 0.83559917 -409.73586 0 885700 -409.73586 -409.73586 -0.16797979 0.69837055 0.85262251 -2.0549324 -409.73586 0 885800 -409.73586 -409.73586 -0.017874713 0.1105011 -0.028481594 -0.13564365 -409.73586 0 885900 -409.73586 -409.73586 0.0093533115 0.0064219458 0.0072890449 0.014348944 -409.73586 0 886000 -409.73586 -409.73586 1.3789908e-06 -6.9912898e-06 -5.8558063e-06 1.6984069e-05 -409.73586 0 886100 -409.73586 -409.73586 2.2284492e-08 2.0326901e-08 8.6020204e-09 3.7924554e-08 -409.73586 0 886122 -409.73586 -409.73586 1.5287472e-08 -4.4382567e-08 3.9839014e-08 5.0405967e-08 -409.73586 0 Loop time of 28.016 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 = -409.735659941 -409.735861052 -409.735861052 Force two-norm initial, final = 0.35465 8.00576e-11 Force max component initial, final = 0.230112 4.28442e-11 Final line search alpha, max atom move = 1 4.28442e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.368 | 26.368 | 26.368 | 0.0 | 94.12 Neigh | 0.24394 | 0.24394 | 0.24394 | 0.0 | 0.87 Comm | 0.26467 | 0.26467 | 0.26467 | 0.0 | 0.94 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.00 Other | | 1.138 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886122 -409.72499 -409.72499 22.950259 -103.50204 71.60506 100.74776 -409.72499 0 886200 -409.72502 -409.72502 -0.29728732 0.072534787 3.2483449 -4.2127416 -409.72502 0 886300 -409.72502 -409.72502 -0.83921613 -1.2334867 -1.0115453 -0.2726164 -409.72502 0 886400 -409.72502 -409.72502 -0.0032767302 -0.068174269 0.021494752 0.036849326 -409.72502 0 886500 -409.72502 -409.72502 0.013020494 0.021561315 0.00043017798 0.01706999 -409.72502 0 886600 -409.72502 -409.72502 -0.000564461 0.00067079649 -0.0029816702 0.00061749073 -409.72502 0 886700 -409.72502 -409.72502 5.1440408e-05 0.00013006125 -3.2453454e-05 5.6713424e-05 -409.72502 0 886726 -409.72502 -409.72502 -4.520104e-05 -6.8863461e-05 -0.00020595789 0.00013921823 -409.72502 0 Loop time of 27.3558 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724986541 -409.725023857 -409.725023857 Force two-norm initial, final = 0.140197 2.74113e-07 Force max component initial, final = 0.0879822 1.75073e-07 Final line search alpha, max atom move = 1 1.75073e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.881 | 25.881 | 25.881 | 0.0 | 94.61 Neigh | 0.13796 | 0.13796 | 0.13796 | 0.0 | 0.50 Comm | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.29 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.01 Other | | 0.9832 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886726 -409.73159 -409.73159 -16.74143 61.457984 -48.311574 -63.370701 -409.73159 0 886800 -409.7316 -409.7316 -7.5348846 -5.8962224 -9.8603979 -6.8480335 -409.7316 0 886900 -409.7316 -409.7316 -0.010783921 -0.11389968 -0.60813148 0.6896794 -409.7316 0 887000 -409.7316 -409.7316 -0.2912695 -0.58309274 0.20143872 -0.49215448 -409.7316 0 887100 -409.7316 -409.7316 -0.002327728 -0.0037825318 -0.0027584887 -0.00044216333 -409.7316 0 887200 -409.7316 -409.7316 -1.2285261e-05 -1.3345056e-06 -1.460011e-05 -2.0921166e-05 -409.7316 0 887262 -409.7316 -409.7316 -7.2089633e-09 -4.1999861e-08 2.3796633e-08 -3.4236623e-09 -409.7316 0 Loop time of 24.348 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 = -409.731585105 -409.731603593 -409.731603593 Force two-norm initial, final = 0.0880367 6.19428e-11 Force max component initial, final = 0.0538694 3.57013e-11 Final line search alpha, max atom move = 1 3.57013e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.083 | 23.083 | 23.083 | 0.0 | 94.80 Neigh | 0.093442 | 0.093442 | 0.093442 | 0.0 | 0.38 Comm | 0.31658 | 0.31658 | 0.31658 | 0.0 | 1.30 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.00 Other | | 0.8538 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887262 -409.75483 -409.75483 -43.737122 231.68834 -159.24398 -203.65573 -409.75483 0 887300 -409.75497 -409.75497 -4.0531093 -3.3420103 17.390607 -26.207924 -409.75497 0 887400 -409.75497 -409.75497 -0.067306615 0.36883662 -0.63195504 0.061198565 -409.75497 0 887500 -409.75497 -409.75497 0.063751929 -0.0035563042 0.0072088492 0.18760324 -409.75497 0 887600 -409.75497 -409.75497 0.0031257068 -0.0012110302 0.0032624879 0.0073256629 -409.75497 0 887700 -409.75497 -409.75497 3.6003725e-08 2.6365047e-06 9.0283009e-07 -3.4313237e-06 -409.75497 0 887800 -409.75497 -409.75497 -3.6029565e-08 4.5541195e-08 -8.6520163e-08 -6.7109728e-08 -409.75497 0 887884 -409.75497 -409.75497 2.2202172e-09 4.3136164e-09 8.7389222e-09 -6.3918868e-09 -409.75497 0 Loop time of 28.492 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 = -409.754825965 -409.754974096 -409.754974096 Force two-norm initial, final = 0.300995 1.27063e-11 Force max component initial, final = 0.196948 7.42887e-12 Final line search alpha, max atom move = 1 7.42887e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.901 | 26.901 | 26.901 | 0.0 | 94.42 Neigh | 0.25192 | 0.25192 | 0.25192 | 0.0 | 0.88 Comm | 0.31932 | 0.31932 | 0.31932 | 0.0 | 1.12 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 1.018 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 887884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887884 -409.79256 -409.79256 -75.117191 381.19788 -270.46527 -336.08418 -409.79256 0 887900 -409.7929 -409.7929 -14.801262 -9.9354054 -9.1274143 -25.340968 -409.7929 0 888000 -409.79295 -409.79295 -4.4357275 2.119028 -8.5202119 -6.9059985 -409.79295 0 888100 -409.79295 -409.79295 5.2671287 4.9758372 6.5829052 4.2426437 -409.79295 0 888200 -409.79295 -409.79295 1.1827634 1.493174 -0.13240539 2.1875217 -409.79295 0 888300 -409.79295 -409.79295 0.22228424 0.081885856 0.29486619 0.29010066 -409.79295 0 888400 -409.79295 -409.79295 0.018092548 0.02586409 0.0044382734 0.023975281 -409.79295 0 888500 -409.79295 -409.79295 1.0111861e-05 0.00012777904 -1.2192208e-05 -8.5251253e-05 -409.79295 0 888600 -409.79295 -409.79295 5.0914631e-08 -4.5140584e-07 5.1114891e-07 9.3000818e-08 -409.79295 0 888700 -409.79295 -409.79295 4.9722282e-08 6.4682111e-08 7.4598423e-08 9.8863113e-09 -409.79295 0 888800 -409.79295 -409.79295 2.3536437e-09 3.5582611e-09 3.7494649e-09 -2.4679483e-10 -409.79295 0 888810 -409.79295 -409.79295 7.2392632e-09 1.119751e-08 2.6061872e-09 7.9140921e-09 -409.79295 0 Loop time of 44.2802 on 1 procs for 926 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 = -409.792562881 -409.7929518 -409.7929518 Force two-norm initial, final = 0.498437 1.24048e-11 Force max component initial, final = 0.324029 9.51591e-12 Final line search alpha, max atom move = 1 9.51591e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 93.52 Neigh | 0.47002 | 0.47002 | 0.47002 | 0.0 | 1.06 Comm | 0.58057 | 0.58057 | 0.58057 | 0.0 | 1.31 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.814 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 888810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888810 -409.84109 -409.84109 -89.101185 524.47105 -373.17737 -418.59723 -409.84109 0 888900 -409.84172 -409.84172 1.4275746 6.8927647 -3.6632962 1.0532553 -409.84172 0 889000 -409.84173 -409.84173 0.34379689 0.0093518712 -0.76904181 1.7910806 -409.84173 0 889100 -409.84173 -409.84173 0.30530472 -0.13489681 -0.4248839 1.4756949 -409.84173 0 889200 -409.84173 -409.84173 -0.045863696 -0.034735618 -0.037944403 -0.064911067 -409.84173 0 889300 -409.84173 -409.84173 0.0040650956 0.004078084 0.0070685733 0.0010486295 -409.84173 0 889400 -409.84173 -409.84173 -0.00076892927 -0.0010049346 -0.0010424692 -0.00025938398 -409.84173 0 889500 -409.84173 -409.84173 0.00030336552 0.00040944125 0.00030624309 0.00019441221 -409.84173 0 889586 -409.84173 -409.84173 -3.2939285e-10 -3.6260603e-08 -2.5509222e-08 6.0781646e-08 -409.84173 0 Loop time of 37.7169 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 = -409.841085422 -409.841726527 -409.841726527 Force two-norm initial, final = 0.663663 1.03719e-10 Force max component initial, final = 0.445789 5.16672e-11 Final line search alpha, max atom move = 1 5.16672e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.393 | 35.393 | 35.393 | 0.0 | 93.84 Neigh | 0.53047 | 0.53047 | 0.53047 | 0.0 | 1.41 Comm | 0.61769 | 0.61769 | 0.61769 | 0.0 | 1.64 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.01 Other | | 1.173 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 889586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889586 -409.89491 -409.89491 -100.60392 631.37463 -469.79675 -463.38964 -409.89491 0 889600 -409.89561 -409.89561 -25.139027 -161.83559 100.879 -14.460494 -409.89561 0 889700 -409.89573 -409.89573 -0.93693095 -0.41947056 0.55056172 -2.941884 -409.89573 0 889800 -409.89573 -409.89573 -0.37929411 -0.47650369 -1.0497656 0.38838699 -409.89573 0 889900 -409.89573 -409.89573 -0.03593529 -0.038847349 0.053293889 -0.12225241 -409.89573 0 890000 -409.89573 -409.89573 -0.00060462658 0.0036634832 -0.0027476869 -0.0027296761 -409.89573 0 890100 -409.89573 -409.89573 0.0025574566 0.0032033383 0.0012006555 0.0032683762 -409.89573 0 890194 -409.89573 -409.89573 -7.418141e-06 -7.3020613e-06 -8.4638617e-06 -6.4884999e-06 -409.89573 0 Loop time of 29.7286 on 1 procs for 608 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 = -409.894909865 -409.89572787 -409.89572787 Force two-norm initial, final = 0.787527 1.14352e-08 Force max component initial, final = 0.536619 7.19475e-09 Final line search alpha, max atom move = 1 7.19475e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.808 | 27.808 | 27.808 | 0.0 | 93.54 Neigh | 0.55184 | 0.55184 | 0.55184 | 0.0 | 1.86 Comm | 0.41023 | 0.41023 | 0.41023 | 0.0 | 1.38 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.00 Other | | 0.9572 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 890194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890194 -409.94691 -409.94691 -93.962386 711.70091 -551.86537 -441.7227 -409.94691 0 890200 -409.9475 -409.9475 -38.293984 24.20723 -32.966943 -106.12224 -409.9475 0 890300 -409.94773 -409.94773 -9.8985981 -12.051723 -13.612454 -4.0316169 -409.94773 0 890400 -409.94773 -409.94773 0.19737189 -0.21409984 0.21641734 0.58979818 -409.94773 0 890500 -409.94773 -409.94773 0.089163543 0.20296013 0.18757003 -0.12303953 -409.94773 0 890600 -409.94773 -409.94773 0.13713245 -1.0843566 0.1127912 1.3829628 -409.94773 0 890700 -409.94773 -409.94773 0.0008643708 0.0032457187 -0.0013002301 0.00064762378 -409.94773 0 890800 -409.94773 -409.94773 0.00046975499 0.0010184113 0.0027417554 -0.0023509018 -409.94773 0 890900 -409.94773 -409.94773 -8.6039002e-06 -8.7748689e-06 -8.1993892e-06 -8.8374425e-06 -409.94773 0 890991 -409.94773 -409.94773 1.2246435e-08 2.0712732e-08 2.1322145e-09 1.3894358e-08 -409.94773 0 Loop time of 38.4902 on 1 procs for 797 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 = -409.946913533 -409.947729044 -409.947729044 Force two-norm initial, final = 0.862029 3.19032e-11 Force max component initial, final = 0.604843 1.7595e-11 Final line search alpha, max atom move = 1 1.7595e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.576 | 35.576 | 35.576 | 0.0 | 92.43 Neigh | 0.72619 | 0.72619 | 0.72619 | 0.0 | 1.89 Comm | 0.59834 | 0.59834 | 0.59834 | 0.0 | 1.55 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.00 Other | | 1.587 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 890991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890991 -409.98842 -409.98842 -76.499346 740.37557 -618.33138 -351.54223 -409.98842 0 891000 -409.98891 -409.98891 13.455592 -125.8127 175.61646 -9.4369849 -409.98891 0 891100 -409.98904 -409.98904 5.8831637 2.545149 17.280239 -2.1758964 -409.98904 0 891200 -409.98904 -409.98904 0.011465236 -1.7510979 0.75357529 1.0319183 -409.98904 0 891300 -409.98904 -409.98904 0.24456208 0.088404421 0.39681739 0.24846443 -409.98904 0 891400 -409.98904 -409.98904 -0.0054495326 -0.0058060692 -0.0056838384 -0.0048586904 -409.98904 0 891432 -409.98904 -409.98904 -0.00021152478 5.6672303e-05 -0.00074207578 5.0829147e-05 -409.98904 0 Loop time of 21.5114 on 1 procs for 441 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 = -409.988416654 -409.989039605 -409.989039605 Force two-norm initial, final = 0.878452 1.69657e-06 Force max component initial, final = 0.629169 6.30788e-07 Final line search alpha, max atom move = 1 6.30788e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.971 | 19.971 | 19.971 | 0.0 | 92.84 Neigh | 0.45106 | 0.45106 | 0.45106 | 0.0 | 2.10 Comm | 0.25473 | 0.25473 | 0.25473 | 0.0 | 1.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.8328 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891432 -410.01006 -410.01006 -40.528772 721.69497 -662.53675 -180.74454 -410.01006 0 891500 -410.0104 -410.0104 -4.7075874 -1.1477487 -8.819871 -4.1551424 -410.0104 0 891600 -410.0104 -410.0104 -1.5020674 -0.37410679 -3.9287412 -0.20335421 -410.0104 0 891700 -410.0104 -410.0104 0.49668081 1.0649781 1.7097776 -1.2847133 -410.0104 0 891800 -410.0104 -410.0104 -0.008553487 -0.22417368 -0.31689984 0.51541305 -410.0104 0 891900 -410.0104 -410.0104 -0.001067304 0.0017245789 0.00086000148 -0.0057864923 -410.0104 0 892000 -410.0104 -410.0104 -0.00370999 -0.0048028061 -0.001316718 -0.0050104457 -410.0104 0 892100 -410.0104 -410.0104 -0.00064503973 -0.00065716838 -0.00057259482 -0.00070535599 -410.0104 0 892200 -410.0104 -410.0104 -5.0885838e-08 -8.8541343e-07 4.0201811e-06 -3.2874252e-06 -410.0104 0 892300 -410.0104 -410.0104 3.4266361e-08 1.7517207e-08 6.9815987e-08 1.546589e-08 -410.0104 0 892372 -410.0104 -410.0104 -1.1219803e-08 -1.6863523e-08 2.101823e-09 -1.8897708e-08 -410.0104 0 Loop time of 45.1468 on 1 procs for 940 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 = -410.010057004 -410.010402564 -410.010402564 Force two-norm initial, final = 0.848354 2.23725e-11 Force max component initial, final = 0.613259 1.60589e-11 Final line search alpha, max atom move = 1 1.60589e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.293 | 42.293 | 42.293 | 0.0 | 93.68 Neigh | 0.261 | 0.261 | 0.261 | 0.0 | 0.58 Comm | 0.68277 | 0.68277 | 0.68277 | 0.0 | 1.51 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.05 Other | | 1.886 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892372 -410.00278 -410.00278 13.318826 653.43517 -676.98286 63.504168 -410.00278 0 892400 -410.00301 -410.00301 0.63696373 2.2485186 0.59583501 -0.93346238 -410.00301 0 892500 -410.00302 -410.00302 -2.6619791 -4.1635447 -2.2324782 -1.5899144 -410.00302 0 892600 -410.00302 -410.00302 -0.16615213 -1.3118926 1.3512595 -0.53782332 -410.00302 0 892700 -410.00302 -410.00302 0.55315133 0.92203059 0.18288771 0.55453568 -410.00302 0 892800 -410.00302 -410.00302 0.021783706 -0.0088618643 0.031536802 0.04267618 -410.00302 0 892895 -410.00302 -410.00302 -9.2372249e-05 0.00037619866 0.00056607898 -0.0012193944 -410.00302 0 Loop time of 25.2041 on 1 procs for 523 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 = -410.002776013 -410.00301846 -410.00301846 Force two-norm initial, final = 0.801893 1.95727e-06 Force max component initial, final = 0.575248 1.03614e-06 Final line search alpha, max atom move = 1 1.03614e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.736 | 23.736 | 23.736 | 0.0 | 94.18 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 0.96 Comm | 0.29071 | 0.29071 | 0.29071 | 0.0 | 1.15 Output | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.08 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.9138 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 892895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892895 -409.95958 -409.95958 83.260109 535.29826 -665.07852 379.56059 -409.95958 0 892900 -409.96005 -409.96005 -90.943581 -112.08704 -21.827504 -138.9162 -409.96005 0 893000 -409.96022 -409.96022 2.1685253 4.5629133 1.2795162 0.66314636 -409.96022 0 893100 -409.96023 -409.96023 3.2411738 5.4502789 3.5204719 0.75277056 -409.96023 0 893200 -409.96023 -409.96023 0.90182695 0.80024554 1.4453035 0.45993187 -409.96023 0 893300 -409.96023 -409.96023 -0.33705934 -0.25086288 -0.3973081 -0.36300704 -409.96023 0 893400 -409.96023 -409.96023 0.037454708 0.053927645 0.038915365 0.019521114 -409.96023 0 893500 -409.96023 -409.96023 0.0021640519 -0.00025099146 0.0030637704 0.0036793768 -409.96023 0 893600 -409.96023 -409.96023 1.9781592e-07 6.6563129e-05 -5.5714026e-05 -1.0255656e-05 -409.96023 0 893700 -409.96023 -409.96023 -2.3133795e-08 1.5450626e-09 -9.1795488e-08 2.084904e-08 -409.96023 0 893800 -409.96023 -409.96023 -9.9662019e-10 -6.9887079e-10 -2.273481e-09 -1.7508772e-11 -409.96023 0 893811 -409.96023 -409.96023 5.982249e-11 -1.4536103e-10 6.8436387e-10 -3.5953537e-10 -409.96023 0 Loop time of 44.0876 on 1 procs for 916 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 = -409.959577585 -409.960227202 -409.960227202 Force two-norm initial, final = 0.801865 2.56011e-12 Force max component initial, final = 0.565138 7.85899e-13 Final line search alpha, max atom move = 1 7.85899e-13 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.586 | 41.586 | 41.586 | 0.0 | 94.33 Neigh | 0.39661 | 0.39661 | 0.39661 | 0.0 | 0.90 Comm | 0.60195 | 0.60195 | 0.60195 | 0.0 | 1.37 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0033715 | 0.0033715 | 0.0033715 | 0.0 | 0.01 Other | | 1.499 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 893811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893811 -409.8773 -409.8773 154.44409 366.41593 -628.74018 725.65651 -409.8773 0 893900 -409.87907 -409.87907 -3.7992844 -4.2795981 -3.2144744 -3.9037808 -409.87907 0 894000 -409.87909 -409.87909 1.5483994 3.9202779 2.3456159 -1.6206954 -409.87909 0 894100 -409.87909 -409.87909 -1.0968982 -1.8521882 -0.70307088 -0.73543558 -409.87909 0 894200 -409.87909 -409.87909 -0.039724138 -0.70974619 0.99124787 -0.4006741 -409.87909 0 894300 -409.87909 -409.87909 0.00039520336 0.0013588507 0.00093051441 -0.001103755 -409.87909 0 894400 -409.87909 -409.87909 0.00078595097 0.001112418 0.00072246891 0.00052296599 -409.87909 0 894500 -409.87909 -409.87909 3.708869e-06 2.1594733e-06 3.6399407e-06 5.327193e-06 -409.87909 0 894600 -409.87909 -409.87909 -2.9386554e-07 -4.5085968e-07 -8.8942794e-08 -3.4179416e-07 -409.87909 0 894675 -409.87909 -409.87909 -1.0163695e-08 -6.1307441e-08 2.1466213e-09 2.8669735e-08 -409.87909 0 Loop time of 41.8273 on 1 procs for 864 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 = -409.877295986 -409.87908596 -409.87908596 Force two-norm initial, final = 0.898476 5.93221e-11 Force max component initial, final = 0.61665 5.20949e-11 Final line search alpha, max atom move = 1 5.20949e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.761 | 38.761 | 38.761 | 0.0 | 92.67 Neigh | 0.64658 | 0.64658 | 0.64658 | 0.0 | 1.55 Comm | 0.64188 | 0.64188 | 0.64188 | 0.0 | 1.53 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0021191 | 0.0021191 | 0.0021191 | 0.0 | 0.01 Other | | 1.776 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894675 -409.7575 -409.7575 227.22841 177.38474 -572.69552 1076.996 -409.7575 0 894700 -409.76076 -409.76076 -4.2878381 -29.315215 56.635256 -40.183556 -409.76076 0 894800 -409.76111 -409.76111 -3.7355332 -3.2766555 -5.0611029 -2.8688412 -409.76111 0 894900 -409.76111 -409.76111 2.0716507 -1.1652457 0.68766849 6.6925294 -409.76111 0 895000 -409.76111 -409.76111 -1.0002519 -0.73128946 -0.84636288 -1.4231033 -409.76111 0 895100 -409.76111 -409.76111 -0.11370499 -0.34939361 -0.48191888 0.49019751 -409.76111 0 895200 -409.76111 -409.76111 -0.014313298 0.0011040142 -0.018460936 -0.025582971 -409.76111 0 895300 -409.76111 -409.76111 -0.0033748013 -0.01119192 -0.0041676915 0.0052352073 -409.76111 0 895400 -409.76111 -409.76111 3.0681667e-05 0.0016428235 -0.001664009 0.00011323058 -409.76111 0 895410 -409.76111 -409.76111 0.00087354143 0.0028148563 -0.0010082806 0.00081404862 -409.76111 0 Loop time of 35.7557 on 1 procs for 735 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 = -409.757499896 -409.761111754 -409.761111754 Force two-norm initial, final = 1.0923 2.65382e-06 Force max component initial, final = 0.915314 2.39257e-06 Final line search alpha, max atom move = 1 2.39257e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.211 | 33.211 | 33.211 | 0.0 | 92.88 Neigh | 0.78768 | 0.78768 | 0.78768 | 0.0 | 2.20 Comm | 0.45294 | 0.45294 | 0.45294 | 0.0 | 1.27 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.01 Other | | 1.302 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 895410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895410 -409.60631 -409.60631 289.67681 -21.393282 -501.15376 1391.5775 -409.60631 0 895500 -409.61196 -409.61196 -5.6593366 -1.872439 -16.579521 1.4739503 -409.61196 0 895600 -409.61203 -409.61203 -4.0845516 -3.0397481 -5.9252254 -3.2886811 -409.61203 0 895700 -409.61203 -409.61203 0.028560516 0.031189344 0.036783479 0.017708727 -409.61203 0 895800 -409.61203 -409.61203 -0.0018959454 -0.014055901 0.00063341008 0.0077346549 -409.61203 0 895900 -409.61203 -409.61203 6.2104744e-05 0.00015376387 0.00012156065 -8.9010291e-05 -409.61203 0 896000 -409.61203 -409.61203 -2.1473338e-06 -2.3571442e-06 -3.3813958e-06 -7.0346143e-07 -409.61203 0 896009 -409.61203 -409.61203 -1.7485542e-07 -1.7268298e-07 -3.3097015e-07 -2.0913139e-08 -409.61203 0 Loop time of 29.7015 on 1 procs for 599 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 = -409.606306864 -409.612029964 -409.612029964 Force two-norm initial, final = 1.31809 6.83407e-10 Force max component initial, final = 1.18287 2.81444e-10 Final line search alpha, max atom move = 1 2.81444e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.739 | 26.739 | 26.739 | 0.0 | 90.02 Neigh | 1.1858 | 1.1858 | 1.1858 | 0.0 | 3.99 Comm | 0.65599 | 0.65599 | 0.65599 | 0.0 | 2.21 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.07 Other | | 1.099 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 896009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896009 -409.43272 -409.43272 336.17265 -201.08422 -427.92624 1637.5284 -409.43272 0 896100 -409.44029 -409.44029 -9.3347036 15.150494 -42.59824 -0.5563646 -409.44029 0 896200 -409.44033 -409.44033 0.45232748 -2.099544 -3.9815105 7.4380369 -409.44033 0 896300 -409.44033 -409.44033 -2.5684221 -3.0188465 -2.2273037 -2.4591161 -409.44033 0 896400 -409.44033 -409.44033 0.14509308 0.510873 0.10935487 -0.18494864 -409.44033 0 896500 -409.44033 -409.44033 0.00111213 0.0041366829 -0.00099337936 0.00019308646 -409.44033 0 896600 -409.44033 -409.44033 0.00013697308 0.00094600536 0.00041642388 -0.00095151002 -409.44033 0 896645 -409.44033 -409.44033 -0.00013486109 -0.00023536049 -0.00014172901 -2.7493773e-05 -409.44033 0 Loop time of 31.4946 on 1 procs for 636 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 = -409.432719652 -409.440328469 -409.440328469 Force two-norm initial, final = 1.52051 2.39864e-07 Force max component initial, final = 1.39224 2.0019e-07 Final line search alpha, max atom move = 1 2.0019e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.124 | 28.124 | 28.124 | 0.0 | 89.30 Neigh | 1.1975 | 1.1975 | 1.1975 | 0.0 | 3.80 Comm | 0.68769 | 0.68769 | 0.68769 | 0.0 | 2.18 Output | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.07 Other | | 1.462 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896645 -409.24697 -409.24697 364.06654 -349.5674 -351.83349 1793.6005 -409.24697 0 896700 -409.25551 -409.25551 -50.156363 -33.194934 -97.772927 -19.501228 -409.25551 0 896800 -409.25577 -409.25577 3.6153767 5.0178527 5.9702909 -0.14201352 -409.25577 0 896900 -409.25577 -409.25577 -0.16768142 -0.057370885 -0.055867432 -0.38980595 -409.25577 0 897000 -409.25577 -409.25577 0.00061087931 0.00059257839 0.00034316963 0.0008968899 -409.25577 0 897100 -409.25577 -409.25577 -2.684596e-08 1.3745703e-06 5.3607812e-07 -1.9911863e-06 -409.25577 0 897127 -409.25577 -409.25577 -1.2698153e-08 1.6161041e-08 -5.8326112e-08 4.070612e-09 -409.25577 0 Loop time of 23.6302 on 1 procs for 482 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 = -409.246972718 -409.255773403 -409.255773403 Force two-norm initial, final = 1.65961 1.08521e-10 Force max component initial, final = 1.52534 4.96197e-11 Final line search alpha, max atom move = 1 4.96197e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.839 | 21.839 | 21.839 | 0.0 | 92.42 Neigh | 0.68525 | 0.68525 | 0.68525 | 0.0 | 2.90 Comm | 0.26137 | 0.26137 | 0.26137 | 0.0 | 1.11 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.00 Other | | 0.8436 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 897127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897127 -409.05868 -409.05868 376.98481 -452.46516 -280.12078 1863.5404 -409.05868 0 897200 -409.06768 -409.06768 2.8955132 4.2077548 10.029587 -5.5508019 -409.06768 0 897300 -409.06784 -409.06784 4.5567617 4.6198694 4.0283938 5.022022 -409.06784 0 897400 -409.06784 -409.06784 -0.17592477 -2.3312677 -0.5505208 2.3540141 -409.06784 0 897500 -409.06784 -409.06784 -0.83586042 -1.1076534 -0.81931694 -0.58061095 -409.06784 0 897600 -409.06784 -409.06784 -0.053636225 -0.071929073 -0.0034551659 -0.085524435 -409.06784 0 897614 -409.06784 -409.06784 0.024526431 0.018196202 0.028675218 0.026707872 -409.06784 0 Loop time of 24.2917 on 1 procs for 487 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 = -409.058680394 -409.06784189 -409.06784189 Force two-norm initial, final = 1.72659 4.74554e-05 Force max component initial, final = 1.5853 2.44015e-05 Final line search alpha, max atom move = 1 2.44015e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.041 | 22.041 | 22.041 | 0.0 | 90.74 Neigh | 0.97772 | 0.97772 | 0.97772 | 0.0 | 4.02 Comm | 0.54203 | 0.54203 | 0.54203 | 0.0 | 2.23 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.00 Other | | 0.7294 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 897614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897614 -408.8762 -408.8762 368.775 -517.53875 -220.78228 1844.646 -408.8762 0 897700 -408.88476 -408.88476 33.335219 -19.669155 60.334083 59.340729 -408.88476 0 897800 -408.8849 -408.8849 0.52825992 -0.94572585 3.5661395 -1.0356339 -408.8849 0 897900 -408.88491 -408.88491 -0.43581646 0.13574993 -0.73507111 -0.7081282 -408.88491 0 898000 -408.88491 -408.88491 0.28423574 0.067074841 0.65416304 0.13146933 -408.88491 0 898100 -408.88491 -408.88491 0.00051329747 0.0021955077 -0.0048840133 0.004228398 -408.88491 0 898200 -408.88491 -408.88491 0.00017752569 0.0011587842 0.0014027859 -0.002028993 -408.88491 0 898300 -408.88491 -408.88491 0.00019298636 0.00038062743 0.00028997197 -9.1640322e-05 -408.88491 0 898400 -408.88491 -408.88491 1.6310782e-07 -3.3767342e-07 7.0160034e-07 1.2539654e-07 -408.88491 0 898500 -408.88491 -408.88491 3.3972047e-09 2.5433216e-08 -2.7705836e-08 1.2464234e-08 -408.88491 0 898521 -408.88491 -408.88491 -5.3718575e-09 -8.8991587e-09 5.5332058e-10 -7.7697342e-09 -408.88491 0 Loop time of 44.0103 on 1 procs for 907 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 = -408.87619845 -408.884905549 -408.884905549 Force two-norm initial, final = 1.71617 1.41961e-11 Force max component initial, final = 1.56973 7.57723e-12 Final line search alpha, max atom move = 1 7.57723e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.743 | 40.743 | 40.743 | 0.0 | 92.58 Neigh | 0.79811 | 0.79811 | 0.79811 | 0.0 | 1.81 Comm | 0.86895 | 0.86895 | 0.86895 | 0.0 | 1.97 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.05 Other | | 1.577 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 898521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898521 -408.89242 -408.89242 -16.118488 0.80408311 25.936581 -75.09613 -408.89242 0 898600 -408.89244 -408.89244 -1.2531069 -3.0284771 -0.97714619 0.24630253 -408.89244 0 898700 -408.89244 -408.89244 -0.14234236 -0.28899815 -0.31485366 0.17682475 -408.89244 0 898800 -408.89244 -408.89244 -0.096761363 -0.021375001 -0.26276473 -0.0061443605 -408.89244 0 898900 -408.89244 -408.89244 0.023629111 0.026686428 0.025383915 0.01881699 -408.89244 0 899000 -408.89244 -408.89244 2.3075309e-06 -6.7278545e-06 3.1138575e-05 -1.7488128e-05 -408.89244 0 899100 -408.89244 -408.89244 -1.493275e-06 4.9919637e-07 -2.2904261e-06 -2.6885952e-06 -408.89244 0 899200 -408.89244 -408.89244 5.65093e-08 1.3560933e-07 1.1716172e-08 2.2202396e-08 -408.89244 0 899291 -408.89244 -408.89244 6.1311028e-10 -4.6113105e-10 2.1637044e-09 1.3675753e-10 -408.89244 0 Loop time of 36.5841 on 1 procs for 770 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 = -408.89242477 -408.892439393 -408.892439393 Force two-norm initial, final = 0.0705086 2.70212e-12 Force max component initial, final = 0.0639252 1.8418e-12 Final line search alpha, max atom move = 1 1.8418e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.58 | 34.58 | 34.58 | 0.0 | 94.52 Neigh | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.39 Comm | 0.56925 | 0.56925 | 0.56925 | 0.0 | 1.56 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.01 Other | | 1.29 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899291 -408.71436 -408.71436 345.46387 -535.42551 -166.99572 1738.8128 -408.71436 0 899300 -408.72033 -408.72033 -81.728672 128.9038 -116.25712 -257.8327 -408.72033 0 899400 -408.72193 -408.72193 10.448498 6.1718624 8.2035769 16.970054 -408.72193 0 899500 -408.72194 -408.72194 -1.0835316 4.6625374 -10.252262 2.33913 -408.72194 0 899600 -408.72194 -408.72194 -1.7605628 -0.39859846 -2.3459201 -2.5371699 -408.72194 0 899700 -408.72194 -408.72194 0.1155908 0.51893511 -0.1526419 -0.019520801 -408.72194 0 899800 -408.72194 -408.72194 0.010086224 0.041862164 0.013580303 -0.025183796 -408.72194 0 899838 -408.72194 -408.72194 -0.024322006 -0.041771379 -0.032183839 0.00098920134 -408.72194 0 Loop time of 26.8744 on 1 procs for 547 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 = -408.714360029 -408.721939696 -408.721939696 Force two-norm initial, final = 1.62447 4.53281e-05 Force max component initial, final = 1.48013 3.55767e-05 Final line search alpha, max atom move = 1 3.55767e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.468 | 24.468 | 24.468 | 0.0 | 91.04 Neigh | 0.9981 | 0.9981 | 0.9981 | 0.0 | 3.71 Comm | 0.44386 | 0.44386 | 0.44386 | 0.0 | 1.65 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.00 Other | | 0.9631 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 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 : 899838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899838 -408.56208 -408.56208 313.30071 -518.60333 -127.15081 1585.6563 -408.56208 0 899900 -408.5681 -408.5681 -41.252921 -81.484541 -57.227689 14.953468 -408.5681 0 900000 -408.56825 -408.56825 -0.56661746 -0.68571978 -1.6384443 0.62431173 -408.56825 0 900100 -408.56825 -408.56825 -3.400424 -2.6661557 -5.0860408 -2.4490754 -408.56825 0 900200 -408.56825 -408.56825 -0.36031772 0.1060966 -0.86361524 -0.32343451 -408.56825 0 900300 -408.56825 -408.56825 0.0089296775 0.015538517 0.021973758 -0.010723243 -408.56825 0 900400 -408.56825 -408.56825 0.025583199 0.015126022 0.040444194 0.021179379 -408.56825 0 900500 -408.56825 -408.56825 0.0012490591 0.0032059926 -0.0016374213 0.0021786059 -408.56825 0 900565 -408.56825 -408.56825 0.00026797821 0.00031467746 0.00029380921 0.00019544795 -408.56825 0 Loop time of 35.6144 on 1 procs for 727 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 = -408.562077538 -408.568251843 -408.568251843 Force two-norm initial, final = 1.48634 4.13383e-07 Force max component initial, final = 1.35019 2.68083e-07 Final line search alpha, max atom move = 1 2.68083e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.614 | 32.614 | 32.614 | 0.0 | 91.58 Neigh | 1.0441 | 1.0441 | 1.0441 | 0.0 | 2.93 Comm | 0.59409 | 0.59409 | 0.59409 | 0.0 | 1.67 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.01 Other | | 1.36 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 91 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 : 900565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900565 -408.43061 -408.43061 270.96115 -472.68475 -96.124019 1381.6922 -408.43061 0 900600 -408.43497 -408.43497 -25.541692 23.027959 -131.65648 32.003445 -408.43497 0 900700 -408.43523 -408.43523 -1.6371094 4.7762407 -2.7237511 -6.9638176 -408.43523 0 900800 -408.43524 -408.43524 -1.4056341 -4.6148538 -0.22210228 0.62005368 -408.43524 0 900900 -408.43524 -408.43524 -1.2258378 -3.079665 -0.020539724 -0.57730872 -408.43524 0 901000 -408.43524 -408.43524 0.0260846 0.031768727 -0.056630636 0.10311571 -408.43524 0 901100 -408.43524 -408.43524 -0.0062535088 -0.0012903968 -0.0043124361 -0.013157694 -408.43524 0 901158 -408.43524 -408.43524 0.00030995388 -0.00075148132 0.0023671555 -0.00068581249 -408.43524 0 Loop time of 28.8741 on 1 procs for 593 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 = -408.430608535 -408.435237123 -408.435237123 Force two-norm initial, final = 1.29928 4.61433e-06 Force max component initial, final = 1.17686 2.01663e-06 Final line search alpha, max atom move = 1 2.01663e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.564 | 26.564 | 26.564 | 0.0 | 92.00 Neigh | 0.80922 | 0.80922 | 0.80922 | 0.0 | 2.80 Comm | 0.39289 | 0.39289 | 0.39289 | 0.0 | 1.36 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.00 Other | | 1.106 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901158 -408.32251 -408.32251 223.2853 -404.48943 -69.618139 1143.9635 -408.32251 0 901200 -408.32555 -408.32555 -8.1426095 -9.6754891 7.5708784 -22.323218 -408.32555 0 901300 -408.32566 -408.32566 0.92371939 0.23540221 1.5771463 0.95860971 -408.32566 0 901400 -408.32566 -408.32566 0.68830003 0.74480217 0.7338473 0.58625062 -408.32566 0 901500 -408.32566 -408.32566 1.4647791 1.7287348 1.501607 1.1639956 -408.32566 0 901600 -408.32566 -408.32566 -0.02265112 -0.041388356 -0.0078738128 -0.01869119 -408.32566 0 901700 -408.32566 -408.32566 -0.0030309803 -0.0036890245 -0.004457267 -0.00094664945 -408.32566 0 901800 -408.32566 -408.32566 -5.5538061e-06 -7.9223545e-06 -1.3862589e-05 5.1235249e-06 -408.32566 0 901900 -408.32566 -408.32566 3.2376464e-06 1.6201604e-06 4.5771971e-06 3.5155817e-06 -408.32566 0 902000 -408.32566 -408.32566 2.8462904e-09 1.0031715e-08 1.7297949e-09 -3.2226386e-09 -408.32566 0 902093 -408.32566 -408.32566 -1.3684674e-09 4.2926305e-09 -6.8986792e-09 -1.4993535e-09 -408.32566 0 Loop time of 45.3403 on 1 procs for 935 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 = -408.32251453 -408.32565996 -408.32565996 Force two-norm initial, final = 1.07849 7.54171e-12 Force max component initial, final = 0.974629 5.87846e-12 Final line search alpha, max atom move = 1 5.87846e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.816 | 41.816 | 41.816 | 0.0 | 92.23 Neigh | 0.92246 | 0.92246 | 0.92246 | 0.0 | 2.03 Comm | 0.80198 | 0.80198 | 0.80198 | 0.0 | 1.77 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0021915 | 0.0021915 | 0.0021915 | 0.0 | 0.00 Other | | 1.797 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902093 -408.23953 -408.23953 170.92813 -319.6339 -48.907442 881.32572 -408.23953 0 902100 -408.24089 -408.24089 230.86632 302.04177 -63.007845 453.56503 -408.24089 0 902200 -408.24139 -408.24139 -5.6270631 -12.897097 -2.7211526 -1.2629397 -408.24139 0 902300 -408.24139 -408.24139 -0.082117176 0.37085601 -0.34573868 -0.27146886 -408.24139 0 902400 -408.24139 -408.24139 -0.0095211574 -0.092130046 0.019482343 0.04408423 -408.24139 0 902500 -408.24139 -408.24139 0.0014118838 -0.0055573654 0.0062219145 0.0035711024 -408.24139 0 902600 -408.24139 -408.24139 7.2300462e-06 1.4760393e-05 -3.0968728e-06 1.0026618e-05 -408.24139 0 902700 -408.24139 -408.24139 -3.349776e-07 2.3923527e-07 -4.7907028e-07 -7.650978e-07 -408.24139 0 902800 -408.24139 -408.24139 -4.1844335e-09 1.2290652e-08 -3.0268414e-08 5.4244616e-09 -408.24139 0 902842 -408.24139 -408.24139 3.0052666e-10 2.2793956e-09 9.6981457e-11 -1.474797e-09 -408.24139 0 Loop time of 35.909 on 1 procs for 749 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 = -408.239526774 -408.241389992 -408.241389992 Force two-norm initial, final = 0.832821 4.12712e-12 Force max component initial, final = 0.751033 1.94296e-12 Final line search alpha, max atom move = 1 1.94296e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.619 | 33.619 | 33.619 | 0.0 | 93.62 Neigh | 0.41032 | 0.41032 | 0.41032 | 0.0 | 1.14 Comm | 0.65848 | 0.65848 | 0.65848 | 0.0 | 1.83 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.06 Other | | 1.199 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 38 Dangerous builds = 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 : 902842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902842 -408.18277 -408.18277 114.74567 -225.19557 -32.409704 601.84229 -408.18277 0 902900 -408.18363 -408.18363 2.4304208 -2.3444611 8.5192242 1.1164992 -408.18363 0 903000 -408.18365 -408.18365 1.2973495 1.438235 0.66872061 1.785093 -408.18365 0 903100 -408.18365 -408.18365 0.69993465 0.79409537 0.48098272 0.82472587 -408.18365 0 903200 -408.18365 -408.18365 0.069294303 0.4981769 -0.23934586 -0.050948136 -408.18365 0 903300 -408.18365 -408.18365 0.02936382 0.012333599 0.028785966 0.046971896 -408.18365 0 903400 -408.18365 -408.18365 0.0051124478 0.0057392911 0.0082119315 0.0013861209 -408.18365 0 903498 -408.18365 -408.18365 0.00022411308 -0.00010476602 0.00030236302 0.00047474226 -408.18365 0 Loop time of 30.778 on 1 procs for 656 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 = -408.182768065 -408.183648065 -408.183648065 Force two-norm initial, final = 0.570861 4.97673e-07 Force max component initial, final = 0.512956 4.0461e-07 Final line search alpha, max atom move = 1 4.0461e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.679 | 28.679 | 28.679 | 0.0 | 93.18 Neigh | 0.5038 | 0.5038 | 0.5038 | 0.0 | 1.64 Comm | 0.50189 | 0.50189 | 0.50189 | 0.0 | 1.63 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.01 Other | | 1.091 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903498 -408.15292 -408.15292 62.669249 -115.96384 -16.558912 320.5305 -408.15292 0 903500 -408.15294 -408.15294 68.782816 113.86996 83.822573 8.6559191 -408.15294 0 903600 -408.15317 -408.15317 3.974947 8.1000022 2.9393806 0.88545833 -408.15317 0 903700 -408.15318 -408.15318 0.46201788 0.74904093 0.68433481 -0.047322099 -408.15318 0 903800 -408.15318 -408.15318 0.021121958 0.090847098 -0.050389451 0.022908228 -408.15318 0 903900 -408.15318 -408.15318 -0.00061282591 -0.0011645558 0.00066621513 -0.0013401371 -408.15318 0 904000 -408.15318 -408.15318 -1.3511976e-06 -4.5300895e-07 -2.9118279e-07 -3.3094012e-06 -408.15318 0 904100 -408.15318 -408.15318 -4.9130493e-10 1.4006534e-08 6.1192098e-09 -2.1599658e-08 -408.15318 0 904148 -408.15318 -408.15318 -8.3454222e-09 -1.4143413e-08 -9.0994117e-09 -1.7934419e-09 -408.15318 0 Loop time of 29.5647 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 = -408.152918048 -408.153175258 -408.153175258 Force two-norm initial, final = 0.303141 1.76074e-11 Force max component initial, final = 0.273223 1.20572e-11 Final line search alpha, max atom move = 1 1.20572e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.816 | 27.816 | 27.816 | 0.0 | 94.09 Neigh | 0.2843 | 0.2843 | 0.2843 | 0.0 | 0.96 Comm | 0.32229 | 0.32229 | 0.32229 | 0.0 | 1.09 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 1.14 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71186 ave 71186 max 71186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71186 Ave neighs/atom = 613.672 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904148 -408.15029 -408.15029 4.386313 -11.70999 -3.3217933 28.190722 -408.15029 0 904200 -408.15031 -408.15031 0.78737275 0.65898193 -0.30341367 2.00655 -408.15031 0 904300 -408.15031 -408.15031 0.27167568 0.18504956 0.34946252 0.28051497 -408.15031 0 904400 -408.15031 -408.15031 -0.054256073 0.0010730205 -0.048042791 -0.11579845 -408.15031 0 904500 -408.15031 -408.15031 -0.0074315918 -0.0084223229 -0.027180174 0.013307721 -408.15031 0 904600 -408.15031 -408.15031 -1.2526413e-05 -9.8145664e-05 7.8054136e-05 -1.7487712e-05 -408.15031 0 904700 -408.15031 -408.15031 -1.7863803e-09 -1.191873e-07 -9.7889438e-10 1.1480705e-07 -408.15031 0 904800 -408.15031 -408.15031 5.4824912e-08 3.0013837e-08 6.9523108e-08 6.4937792e-08 -408.15031 0 904809 -408.15031 -408.15031 2.4168492e-09 9.5774748e-09 3.9578982e-09 -6.2848254e-09 -408.15031 0 Loop time of 29.8048 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 = -408.150291989 -408.150309836 -408.150309836 Force two-norm initial, final = 0.0344285 2.23842e-11 Force max component initial, final = 0.0240316 8.16453e-12 Final line search alpha, max atom move = 1 8.16453e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.251 | 28.251 | 28.251 | 0.0 | 94.79 Neigh | 0.024184 | 0.024184 | 0.024184 | 0.0 | 0.08 Comm | 0.40192 | 0.40192 | 0.40192 | 0.0 | 1.35 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.07 Other | | 1.105 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71162 ave 71162 max 71162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71162 Ave neighs/atom = 613.466 Neighbor list builds = 2 Dangerous builds = 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 : 904809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904809 -408.17493 -408.17493 -47.8422 99.122123 11.694258 -254.34298 -408.17493 0 904900 -408.1751 -408.1751 0.9932485 8.5286588 0.58876447 -6.1376778 -408.1751 0 905000 -408.1751 -408.1751 0.16428592 -0.6791703 1.1548934 0.017134624 -408.1751 0 905100 -408.1751 -408.1751 0.10501364 0.89825916 -0.06323161 -0.51998663 -408.1751 0 905200 -408.1751 -408.1751 0.00028965605 0.00043159765 4.7669296e-05 0.0003897012 -408.1751 0 905300 -408.1751 -408.1751 5.7168284e-05 9.4729446e-07 9.6226628e-05 7.4330929e-05 -408.1751 0 905400 -408.1751 -408.1751 4.9962035e-09 3.5447818e-08 -1.7738514e-08 -2.7206929e-09 -408.1751 0 905465 -408.1751 -408.1751 1.3763808e-08 1.4560775e-08 3.1238752e-08 -4.5081014e-09 -408.1751 0 Loop time of 30.227 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.174926336 -408.175099018 -408.175099018 Force two-norm initial, final = 0.242991 3.03317e-11 Force max component initial, final = 0.216819 2.66291e-11 Final line search alpha, max atom move = 1 2.66291e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.3 | 28.3 | 28.3 | 0.0 | 93.62 Neigh | 0.47862 | 0.47862 | 0.47862 | 0.0 | 1.58 Comm | 0.32537 | 0.32537 | 0.32537 | 0.0 | 1.08 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.01 Other | | 1.122 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905465 -408.22655 -408.22655 -102.65856 198.91404 25.439111 -532.32882 -408.22655 0 905500 -408.22718 -408.22718 45.596688 36.188886 34.181292 66.419887 -408.22718 0 905600 -408.22725 -408.22725 5.4622385 1.067345 10.031408 5.2879621 -408.22725 0 905700 -408.22725 -408.22725 -0.44777483 -0.26633098 -0.66764792 -0.40934558 -408.22725 0 905800 -408.22725 -408.22725 0.0021143922 -0.025411963 0.010235714 0.021519425 -408.22725 0 905900 -408.22725 -408.22725 -7.5344311e-07 -2.7034866e-07 -1.1738695e-06 -8.1611113e-07 -408.22725 0 906000 -408.22725 -408.22725 1.3954702e-07 1.3513297e-07 1.416479e-07 1.4186019e-07 -408.22725 0 906100 -408.22725 -408.22725 -1.910867e-09 -8.1843423e-09 3.4371169e-09 -9.8537572e-10 -408.22725 0 906179 -408.22725 -408.22725 9.6882538e-10 -2.2855863e-10 1.5929969e-09 1.5420379e-09 -408.22725 0 Loop time of 33.0161 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 = -408.226545034 -408.227253533 -408.227253533 Force two-norm initial, final = 0.504587 3.82057e-12 Force max component initial, final = 0.453771 1.35781e-12 Final line search alpha, max atom move = 1 1.35781e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.735 | 30.735 | 30.735 | 0.0 | 93.09 Neigh | 0.63735 | 0.63735 | 0.63735 | 0.0 | 1.93 Comm | 0.46335 | 0.46335 | 0.46335 | 0.0 | 1.40 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.07 Other | | 1.158 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71250 ave 71250 max 71250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71250 Ave neighs/atom = 614.224 Neighbor list builds = 56 Dangerous builds = 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 : 906179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906179 -408.30454 -408.30454 -154.00993 292.01457 41.900298 -795.94467 -408.30454 0 906200 -408.30587 -408.30587 60.631751 97.182212 44.035381 40.677661 -408.30587 0 906300 -408.30611 -408.30611 -2.0858956 -1.4566771 -0.23233205 -4.5686776 -408.30611 0 906400 -408.30613 -408.30613 -1.0976766 0.81054252 -2.1089675 -1.9946049 -408.30613 0 906500 -408.30613 -408.30613 0.46685574 0.57876278 -0.13116729 0.95297172 -408.30613 0 906600 -408.30613 -408.30613 -0.0063091277 -0.01128859 -0.0087994541 0.0011606615 -408.30613 0 906700 -408.30613 -408.30613 0.00036180629 0.00024645143 0.00039270445 0.00044626298 -408.30613 0 906800 -408.30613 -408.30613 -2.5637422e-05 -4.6771857e-05 3.0495223e-05 -6.0635631e-05 -408.30613 0 906900 -408.30613 -408.30613 -1.2475066e-05 -1.2196702e-05 -1.2464377e-05 -1.276412e-05 -408.30613 0 907000 -408.30613 -408.30613 1.2587522e-08 -2.9865255e-08 5.8986681e-09 6.1729154e-08 -408.30613 0 907038 -408.30613 -408.30613 1.371121e-08 1.1458331e-08 1.8313747e-08 1.1361553e-08 -408.30613 0 Loop time of 39.6576 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 = -408.304540162 -408.306129514 -408.306129514 Force two-norm initial, final = 0.752827 2.48e-11 Force max component initial, final = 0.678411 1.56076e-11 Final line search alpha, max atom move = 1 1.56076e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 92.61 Neigh | 0.87583 | 0.87583 | 0.87583 | 0.0 | 2.21 Comm | 0.63193 | 0.63193 | 0.63193 | 0.0 | 1.59 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.06 Other | | 1.4 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 78 Dangerous builds = 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 : 907038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907038 -408.40789 -408.40789 -206.56123 366.40123 59.587748 -1045.6727 -408.40789 0 907100 -408.41053 -408.41053 14.767323 51.024752 -15.154468 8.4316862 -408.41053 0 907200 -408.41066 -408.41066 -6.3430707 -12.189848 -6.3686754 -0.47068935 -408.41066 0 907300 -408.41066 -408.41066 -0.18853029 -2.9730826 0.48949381 1.9179979 -408.41066 0 907400 -408.41066 -408.41066 -0.00077680292 0.015163635 0.033436232 -0.050930276 -408.41066 0 907500 -408.41066 -408.41066 1.8722422e-05 3.0033813e-05 9.9929811e-06 1.6140471e-05 -408.41066 0 907514 -408.41066 -408.41066 1.2034399e-05 2.592237e-05 9.2625077e-06 9.1832063e-07 -408.41066 0 Loop time of 22.4342 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 = -408.407893774 -408.410661827 -408.410661827 Force two-norm initial, final = 0.98417 1.51766e-07 Force max component initial, final = 0.891119 3.53613e-08 Final line search alpha, max atom move = 1 3.53613e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.364 | 20.364 | 20.364 | 0.0 | 90.77 Neigh | 0.95433 | 0.95433 | 0.95433 | 0.0 | 4.25 Comm | 0.29914 | 0.29914 | 0.29914 | 0.0 | 1.33 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.00 Other | | 0.8158 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 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 : 907514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907514 -408.53499 -408.53499 -251.90851 427.61244 81.764672 -1265.1026 -408.53499 0 907600 -408.53902 -408.53902 22.2785 3.4958923 34.156549 29.183059 -408.53902 0 907700 -408.53913 -408.53913 5.8132252 6.9799818 14.07019 -3.6104957 -408.53913 0 907800 -408.53913 -408.53913 0.065171509 -1.5523754 -6.1067585 7.8546485 -408.53913 0 907900 -408.53913 -408.53913 0.0075533096 0.046251792 0.013052425 -0.036644289 -408.53913 0 908000 -408.53913 -408.53913 0.00076067409 0.0032228789 -0.0045754851 0.0036346285 -408.53913 0 908100 -408.53913 -408.53913 0.00015204642 -0.00053199903 0.00054241675 0.00044572153 -408.53913 0 908105 -408.53913 -408.53913 -2.048109e-05 -4.3269307e-06 -6.7425652e-05 1.0309312e-05 -408.53913 0 Loop time of 28.0839 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 = -408.534991315 -408.539131178 -408.539131178 Force two-norm initial, final = 1.18725 1.3399e-07 Force max component initial, final = 1.07789 5.74365e-08 Final line search alpha, max atom move = 1 5.74365e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.666 | 25.666 | 25.666 | 0.0 | 91.39 Neigh | 1.1579 | 1.1579 | 1.1579 | 0.0 | 4.12 Comm | 0.33427 | 0.33427 | 0.33427 | 0.0 | 1.19 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.042189 | 0.042189 | 0.042189 | 0.0 | 0.15 Other | | 0.8831 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 908105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908105 -408.68344 -408.68344 -286.88826 476.34965 111.66381 -1448.6782 -408.68344 0 908200 -408.68887 -408.68887 -6.2673017 43.465367 -96.642729 34.375457 -408.68887 0 908300 -408.68901 -408.68901 -8.1971401 -15.79006 -3.0270608 -5.7742991 -408.68901 0 908400 -408.68901 -408.68901 0.81832338 3.6388028 -2.4613783 1.2775457 -408.68901 0 908500 -408.68901 -408.68901 -0.02693286 -0.10083101 -0.32122854 0.34126097 -408.68901 0 908600 -408.68901 -408.68901 -0.039867768 -0.01420611 -0.063731683 -0.04166551 -408.68901 0 908700 -408.68901 -408.68901 -0.0012668698 -0.0064659401 0.009063048 -0.0063977173 -408.68901 0 908800 -408.68901 -408.68901 -1.4898046e-05 -3.7344192e-08 3.3634907e-05 -7.8291701e-05 -408.68901 0 908861 -408.68901 -408.68901 9.5761929e-06 2.0884576e-06 1.6571939e-05 1.0068182e-05 -408.68901 0 Loop time of 35.793 on 1 procs for 756 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 = -408.683443556 -408.689010685 -408.689010685 Force two-norm initial, final = 1.35763 1.80807e-08 Force max component initial, final = 1.23398 1.41128e-08 Final line search alpha, max atom move = 1 1.41128e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.709 | 32.709 | 32.709 | 0.0 | 91.38 Neigh | 1.2225 | 1.2225 | 1.2225 | 0.0 | 3.42 Comm | 0.55248 | 0.55248 | 0.55248 | 0.0 | 1.54 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.00 Other | | 1.307 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908861 -408.84973 -408.84973 -317.47914 495.04238 146.76754 -1594.2474 -408.84973 0 908900 -408.85596 -408.85596 15.180451 112.84476 -144.45506 77.151653 -408.85596 0 909000 -408.85662 -408.85662 -20.011521 -22.369549 -15.463822 -22.201192 -408.85662 0 909100 -408.85664 -408.85664 -3.1120002 -3.399845 -3.0654844 -2.8706713 -408.85664 0 909200 -408.85664 -408.85664 -0.054681405 -0.15784625 -0.25077225 0.24457429 -408.85664 0 909263 -408.85664 -408.85664 -0.014621728 -0.010729484 -0.013968302 -0.019167397 -408.85664 0 Loop time of 20.1826 on 1 procs for 402 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 = -408.849725074 -408.856635683 -408.856635683 Force two-norm initial, final = 1.48879 4.78388e-05 Force max component initial, final = 1.35758 1.63248e-05 Final line search alpha, max atom move = 1 1.63248e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 89.43 Neigh | 1.0981 | 1.0981 | 1.0981 | 0.0 | 5.44 Comm | 0.39852 | 0.39852 | 0.39852 | 0.0 | 1.97 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.00 Other | | 0.6355 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 89 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 : 909263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909263 -409.02905 -409.02905 -337.24888 484.28949 189.9957 -1686.0318 -409.02905 0 909300 -409.0363 -409.0363 83.579387 21.731065 152.1931 76.813999 -409.0363 0 909400 -409.03697 -409.03697 41.461173 88.36799 56.093818 -20.078288 -409.03697 0 909500 -409.037 -409.037 -0.87664815 -5.4664999 3.4679943 -0.63143878 -409.037 0 909600 -409.037 -409.037 -0.060473147 1.9378273 -0.92904203 -1.1902047 -409.037 0 909700 -409.037 -409.037 0.41214243 0.41024663 0.18598479 0.64019587 -409.037 0 909800 -409.037 -409.037 0.37360811 0.23687767 0.34004775 0.54389892 -409.037 0 909900 -409.037 -409.037 0.0039309186 -0.0050062664 0.0079598945 0.0088391276 -409.037 0 910000 -409.037 -409.037 -1.0586353e-05 -0.00075609711 -0.00033017456 0.0010545126 -409.037 0 910100 -409.037 -409.037 2.2842732e-08 1.8787847e-08 3.983344e-08 9.9069091e-09 -409.037 0 910158 -409.037 -409.037 -5.6770847e-10 -3.7116511e-09 3.4144472e-09 -1.4059216e-09 -409.037 0 Loop time of 43.7897 on 1 procs for 895 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 = -409.029054007 -409.037004658 -409.037004658 Force two-norm initial, final = 1.56883 8.76164e-12 Force max component initial, final = 1.43529 3.15787e-12 Final line search alpha, max atom move = 1 3.15787e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.411 | 40.411 | 40.411 | 0.0 | 92.28 Neigh | 1.4129 | 1.4129 | 1.4129 | 0.0 | 3.23 Comm | 0.46171 | 0.46171 | 0.46171 | 0.0 | 1.05 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.05 Other | | 1.481 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 106 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910158 -409.21513 -409.21513 -345.8758 433.42582 241.96648 -1713.0197 -409.21513 0 910200 -409.22293 -409.22293 -6.716879 -0.30154831 -103.26135 83.412264 -409.22293 0 910300 -409.22358 -409.22358 2.4226886 7.1046389 17.106358 -16.942931 -409.22358 0 910400 -409.22359 -409.22359 -0.3670638 1.2208406 2.6664428 -4.9884748 -409.22359 0 910500 -409.22359 -409.22359 -0.653926 0.091209098 -1.1759388 -0.87704827 -409.22359 0 910600 -409.22359 -409.22359 -0.0092818657 -0.0067408941 0.006335505 -0.027440208 -409.22359 0 910700 -409.22359 -409.22359 -0.012087588 0.0049356443 -0.020430806 -0.020767604 -409.22359 0 910800 -409.22359 -409.22359 -0.00021443785 -0.00038738506 -0.00015821512 -9.7713368e-05 -409.22359 0 910900 -409.22359 -409.22359 3.025735e-05 9.8947869e-06 5.1639159e-05 2.9238105e-05 -409.22359 0 911000 -409.22359 -409.22359 4.6272079e-10 -1.4305399e-09 5.334446e-10 2.2852577e-09 -409.22359 0 911015 -409.22359 -409.22359 8.800642e-11 -1.1015837e-09 2.2652106e-09 -8.9960768e-10 -409.22359 0 Loop time of 41.9887 on 1 procs for 857 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 = -409.215127564 -409.223594457 -409.223594457 Force two-norm initial, final = 1.5874 3.59882e-12 Force max component initial, final = 1.45779 1.92712e-12 Final line search alpha, max atom move = 1 1.92712e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.549 | 38.549 | 38.549 | 0.0 | 91.81 Neigh | 1.4038 | 1.4038 | 1.4038 | 0.0 | 3.34 Comm | 0.53238 | 0.53238 | 0.53238 | 0.0 | 1.27 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.00 Other | | 1.5 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911015 -409.4 -409.4 -338.82497 346.25986 304.10303 -1666.8378 -409.4 0 911100 -409.40813 -409.40813 -20.753232 -64.645908 7.8834273 -5.4972138 -409.40813 0 911200 -409.40827 -409.40827 -0.76321566 -1.787554 -0.45261801 -0.049474959 -409.40827 0 911300 -409.40827 -409.40827 0.54385118 0.28710597 -0.72693723 2.0713848 -409.40827 0 911400 -409.40828 -409.40828 0.00033597063 0.042780736 -0.0061578687 -0.035614956 -409.40828 0 911500 -409.40828 -409.40828 0.0018312243 0.0031024087 0.0041075554 -0.0017162911 -409.40828 0 911600 -409.40828 -409.40828 0.00012883191 -0.00048859385 -8.5126814e-05 0.00096021638 -409.40828 0 911700 -409.40828 -409.40828 -3.6736604e-05 -8.6719858e-05 -2.1291059e-05 -2.1988949e-06 -409.40828 0 911800 -409.40828 -409.40828 2.0944849e-08 7.6667215e-08 6.312003e-08 -7.6952697e-08 -409.40828 0 911900 -409.40828 -409.40828 -9.2543076e-09 1.1679774e-08 5.3525556e-09 -4.4795252e-08 -409.40828 0 911983 -409.40828 -409.40828 1.1521002e-09 1.4368003e-09 2.0949434e-09 -7.5443258e-11 -409.40828 0 Loop time of 46.8858 on 1 procs for 968 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 = -409.400001947 -409.408275036 -409.408275036 Force two-norm initial, final = 1.54076 3.39884e-12 Force max component initial, final = 1.41804 1.78165e-12 Final line search alpha, max atom move = 1 1.78165e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.507 | 43.507 | 43.507 | 0.0 | 92.79 Neigh | 1.0698 | 1.0698 | 1.0698 | 0.0 | 2.28 Comm | 0.56978 | 0.56978 | 0.56978 | 0.0 | 1.22 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.00 Other | | 1.737 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 911983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911983 -409.5744 -409.5744 -317.9107 220.31094 373.02485 -1547.0679 -409.5744 0 912000 -409.58049 -409.58049 -54.849349 12.542733 -153.7491 -23.341683 -409.58049 0 912100 -409.5817 -409.5817 -0.36862661 3.0449318 4.2079473 -8.3587589 -409.5817 0 912200 -409.58171 -409.58171 -1.8173663 -1.3848417 -2.1187899 -1.9484674 -409.58171 0 912300 -409.58171 -409.58171 0.063762806 0.12908794 0.10439559 -0.04219511 -409.58171 0 912400 -409.58171 -409.58171 -0.026565529 -0.014457282 -0.054589284 -0.010650021 -409.58171 0 912500 -409.58171 -409.58171 -2.5448261e-06 -4.6224331e-06 -6.5665167e-06 3.5544715e-06 -409.58171 0 912515 -409.58171 -409.58171 1.4115216e-06 1.5024319e-06 2.143458e-06 5.8867473e-07 -409.58171 0 Loop time of 26.0901 on 1 procs for 532 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 = -409.574395079 -409.581709964 -409.581709964 Force two-norm initial, final = 1.43189 2.39572e-09 Force max component initial, final = 1.31575 1.8223e-09 Final line search alpha, max atom move = 1 1.8223e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.967 | 23.967 | 23.967 | 0.0 | 91.86 Neigh | 0.83655 | 0.83655 | 0.83655 | 0.0 | 3.21 Comm | 0.4942 | 0.4942 | 0.4942 | 0.0 | 1.89 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.00 Other | | 0.7909 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912515 -409.72846 -409.72846 -276.89355 61.363659 447.01372 -1339.058 -409.72846 0 912600 -409.73405 -409.73405 18.946878 8.8778697 0.080972881 47.881791 -409.73405 0 912700 -409.73412 -409.73412 -1.6730278 -0.40303356 -6.2917565 1.6757067 -409.73412 0 912800 -409.73412 -409.73412 1.1708056 1.7285741 0.24467558 1.5391673 -409.73412 0 912900 -409.73412 -409.73412 -0.17937702 -2.1464506 1.088643 0.51967647 -409.73412 0 913000 -409.73412 -409.73412 0.17194746 0.0046594494 0.069127457 0.44205547 -409.73412 0 913061 -409.73412 -409.73412 -0.036102642 -0.039500931 -0.056650782 -0.012156213 -409.73412 0 Loop time of 26.888 on 1 procs for 546 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 = -409.728457737 -409.734120882 -409.734120882 Force two-norm initial, final = 1.25884 8.96915e-05 Force max component initial, final = 1.13853 4.81484e-05 Final line search alpha, max atom move = 1 4.81484e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.699 | 24.699 | 24.699 | 0.0 | 91.86 Neigh | 0.86834 | 0.86834 | 0.86834 | 0.0 | 3.23 Comm | 0.3411 | 0.3411 | 0.3411 | 0.0 | 1.27 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.00 Other | | 0.9779 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913061 -409.85293 -409.85293 -229.72579 -135.13842 520.39264 -1074.4316 -409.85293 0 913100 -409.85626 -409.85626 -48.385751 2.0106642 -115.41611 -31.751809 -409.85626 0 913200 -409.85665 -409.85665 -19.151184 -18.437405 -4.8226267 -34.19352 -409.85665 0 913300 -409.85666 -409.85666 -0.10488546 1.5894867 -1.4639653 -0.44017775 -409.85666 0 913400 -409.85666 -409.85666 2.1962939 3.7985152 -1.2125041 4.0028704 -409.85666 0 913500 -409.85666 -409.85666 -0.0019164012 0.049008373 -0.21708438 0.1623268 -409.85666 0 913600 -409.85666 -409.85666 9.4954368e-05 0.00028010803 7.4664987e-05 -6.9909916e-05 -409.85666 0 913700 -409.85666 -409.85666 -2.5266606e-06 -5.1613843e-06 1.2044824e-05 -1.4463421e-05 -409.85666 0 913800 -409.85666 -409.85666 4.1647446e-07 3.120892e-07 -9.4625701e-08 1.0319599e-06 -409.85666 0 913876 -409.85666 -409.85666 5.2874261e-09 9.4954584e-09 1.0167573e-08 -3.800753e-09 -409.85666 0 Loop time of 40.0337 on 1 procs for 815 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 = -409.852929934 -409.856663361 -409.856663361 Force two-norm initial, final = 1.0653 1.32494e-11 Force max component initial, final = 0.913322 8.63938e-12 Final line search alpha, max atom move = 1 8.63938e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.803 | 36.803 | 36.803 | 0.0 | 91.93 Neigh | 1.0959 | 1.0959 | 1.0959 | 0.0 | 2.74 Comm | 0.62639 | 0.62639 | 0.62639 | 0.0 | 1.56 Output | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.04 Modify | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.06 Other | | 1.469 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 913876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913876 -409.94111 -409.94111 -159.24964 -319.05464 587.491 -746.18527 -409.94111 0 913900 -409.94277 -409.94277 13.310883 54.72017 72.27659 -87.064111 -409.94277 0 914000 -409.94303 -409.94303 11.069023 22.857818 -8.7752847 19.124537 -409.94303 0 914100 -409.94304 -409.94304 -0.4845837 1.6197749 -1.3843721 -1.6891539 -409.94304 0 914200 -409.94304 -409.94304 -0.21555527 -1.281201 -0.71763312 1.3521683 -409.94304 0 914300 -409.94304 -409.94304 0.089446902 -0.27398333 0.11981611 0.42250793 -409.94304 0 914400 -409.94304 -409.94304 -0.022522782 -0.0056765538 -0.033304642 -0.028587149 -409.94304 0 914491 -409.94304 -409.94304 -0.0036912646 -0.0069467146 -0.0018326561 -0.0022944232 -409.94304 0 Loop time of 30.4433 on 1 procs for 615 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 = -409.9411075 -409.943039541 -409.943039541 Force two-norm initial, final = 0.87819 6.43134e-06 Force max component initial, final = 0.634182 5.90416e-06 Final line search alpha, max atom move = 1 5.90416e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.59 | 27.59 | 27.59 | 0.0 | 90.63 Neigh | 1.268 | 1.268 | 1.268 | 0.0 | 4.16 Comm | 0.53629 | 0.53629 | 0.53629 | 0.0 | 1.76 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.00 Other | | 1.048 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914491 -409.99019 -409.99019 -88.078491 -489.65753 638.43373 -413.01168 -409.99019 0 914500 -409.99073 -409.99073 83.930703 -40.693119 269.25351 23.231719 -409.99073 0 914600 -409.99092 -409.99092 3.5779671 5.1799452 -1.6267506 7.1807066 -409.99092 0 914700 -409.99092 -409.99092 -0.082464331 0.9923249 -0.16942531 -1.0702926 -409.99092 0 914800 -409.99092 -409.99092 0.11532866 0.11119133 0.15743304 0.07736162 -409.99092 0 914900 -409.99092 -409.99092 -0.012387826 -0.015411311 -0.009973307 -0.011778859 -409.99092 0 915000 -409.99092 -409.99092 -5.8449207e-09 1.1228521e-07 -1.0494482e-07 -2.4875158e-08 -409.99092 0 915100 -409.99092 -409.99092 -8.0627549e-09 -4.1785824e-09 -6.2031829e-09 -1.3806499e-08 -409.99092 0 915172 -409.99092 -409.99092 -5.1950038e-09 -8.9033423e-09 -7.3359447e-09 6.5427571e-10 -409.99092 0 Loop time of 31.4799 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990190308 -409.990921612 -409.990921612 Force two-norm initial, final = 0.778094 1.36115e-11 Force max component initial, final = 0.542538 7.5675e-12 Final line search alpha, max atom move = 1 7.5675e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.224 | 29.224 | 29.224 | 0.0 | 92.83 Neigh | 0.70071 | 0.70071 | 0.70071 | 0.0 | 2.23 Comm | 0.48728 | 0.48728 | 0.48728 | 0.0 | 1.55 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.00 Other | | 1.067 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915172 -410.00229 -410.00229 -21.218279 -628.05195 663.23357 -98.836462 -410.00229 0 915200 -410.00253 -410.00253 -13.076992 0.32727598 -16.919933 -22.638319 -410.00253 0 915300 -410.00254 -410.00254 0.18666787 2.3214336 -0.30303131 -1.4583987 -410.00254 0 915400 -410.00254 -410.00254 -0.44630335 -0.38198216 -0.24553265 -0.71139525 -410.00254 0 915500 -410.00254 -410.00254 0.0027051533 0.018148972 -0.002476308 -0.0075572041 -410.00254 0 915522 -410.00254 -410.00254 0.0065157413 -0.031330379 0.046932766 0.0039448364 -410.00254 0 Loop time of 16.1801 on 1 procs for 350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002293417 -410.002543626 -410.002543626 Force two-norm initial, final = 0.781582 5.12517e-05 Force max component initial, final = 0.563577 3.98654e-05 Final line search alpha, max atom move = 1 3.98654e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.081 | 15.081 | 15.081 | 0.0 | 93.21 Neigh | 0.33726 | 0.33726 | 0.33726 | 0.0 | 2.08 Comm | 0.17743 | 0.17743 | 0.17743 | 0.0 | 1.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0212 | 0.0212 | 0.0212 | 0.0 | 0.13 Other | | 0.5627 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915522 -409.98372 -409.98372 36.720154 -717.94043 661.60425 166.49664 -409.98372 0 915600 -409.98404 -409.98404 -1.451813 -1.611873 -1.6663588 -1.0772071 -409.98404 0 915700 -409.98404 -409.98404 -0.31863364 -0.65716277 1.4569738 -1.755712 -409.98404 0 915800 -409.98404 -409.98404 -0.024109112 -0.097334581 -0.024924301 0.049931547 -409.98404 0 915900 -409.98404 -409.98404 0.12128396 0.068910792 0.082073521 0.21286756 -409.98404 0 916000 -409.98404 -409.98404 -7.6345653e-05 -0.0010471689 -0.0025925705 0.0034107024 -409.98404 0 916100 -409.98404 -409.98404 1.264486e-08 -1.3786158e-06 -8.1867086e-07 2.2352213e-06 -409.98404 0 916184 -409.98404 -409.98404 -1.9845102e-08 -2.3983424e-08 -1.7644346e-08 -1.7907537e-08 -409.98404 0 Loop time of 30.1997 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 = -409.983717035 -409.984037629 -409.984037629 Force two-norm initial, final = 0.843093 3.85884e-11 Force max component initial, final = 0.610053 2.03879e-11 Final line search alpha, max atom move = 1 2.03879e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.42 | 28.42 | 28.42 | 0.0 | 94.11 Neigh | 0.36086 | 0.36086 | 0.36086 | 0.0 | 1.19 Comm | 0.34464 | 0.34464 | 0.34464 | 0.0 | 1.14 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0015383 | 0.0015383 | 0.0015383 | 0.0 | 0.01 Other | | 1.073 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916184 -409.94332 -409.94332 75.023135 -753.80768 628.48342 350.39366 -409.94332 0 916200 -409.94388 -409.94388 2.6737834 -26.619549 16.85055 17.790349 -409.94388 0 916300 -409.94394 -409.94394 -4.3266822 1.7468408 -7.6481226 -7.0787648 -409.94394 0 916400 -409.94394 -409.94394 -0.039756655 -0.42704119 -1.385044 1.6928153 -409.94394 0 916500 -409.94394 -409.94394 -0.14948078 -0.26928113 -0.11352762 -0.065633595 -409.94394 0 916600 -409.94394 -409.94394 -0.0015580119 -0.0031306739 0.0029116555 -0.0044550172 -409.94394 0 916700 -409.94394 -409.94394 0.00098305559 -0.00063360142 0.0015475575 0.0020352107 -409.94394 0 916800 -409.94394 -409.94394 -6.7248344e-05 -8.5549934e-05 -0.00010165967 -1.4535431e-05 -409.94394 0 916900 -409.94394 -409.94394 -1.2377112e-07 4.4525125e-07 2.1193172e-07 -1.0284963e-06 -409.94394 0 917000 -409.94394 -409.94394 -5.3356196e-08 -8.1949303e-08 -6.4457017e-08 -1.3662266e-08 -409.94394 0 917100 -409.94394 -409.94394 -1.4803758e-08 -2.9861488e-08 -2.2022147e-09 -1.2347571e-08 -409.94394 0 917157 -409.94394 -409.94394 1.2402044e-09 1.2944793e-09 4.3788874e-10 1.9882451e-09 -409.94394 0 Loop time of 44.4732 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943324967 -409.943939159 -409.943939159 Force two-norm initial, final = 0.891418 3.08945e-12 Force max component initial, final = 0.640547 1.68939e-12 Final line search alpha, max atom move = 1 1.68939e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.566 | 41.566 | 41.566 | 0.0 | 93.46 Neigh | 0.56848 | 0.56848 | 0.56848 | 0.0 | 1.28 Comm | 0.81875 | 0.81875 | 0.81875 | 0.0 | 1.84 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.00 Other | | 1.518 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917157 -409.89075 -409.89075 100.85412 -730.15333 571.45652 461.25916 -409.89075 0 917200 -409.89158 -409.89158 -8.5036055 -8.0841241 -3.7875766 -13.639116 -409.89158 0 917300 -409.89161 -409.89161 -0.25827528 0.11538713 1.570513 -2.4607259 -409.89161 0 917400 -409.89161 -409.89161 -0.48695333 0.23570409 -1.1504765 -0.54608759 -409.89161 0 917500 -409.89161 -409.89161 0.012136278 0.020453712 -0.015871567 0.031826691 -409.89161 0 917600 -409.89161 -409.89161 1.4255038e-06 -8.2926645e-07 8.0560793e-07 4.3001701e-06 -409.89161 0 917700 -409.89161 -409.89161 -2.1739791e-07 -2.6598221e-07 -1.7638798e-07 -2.0982354e-07 -409.89161 0 917762 -409.89161 -409.89161 -2.0366835e-09 -3.294963e-10 2.6574845e-08 -3.23554e-08 -409.89161 0 Loop time of 27.7326 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 = -409.890752889 -409.891606423 -409.891606423 Force two-norm initial, final = 0.889987 3.58171e-11 Force max component initial, final = 0.62048 2.7493e-11 Final line search alpha, max atom move = 1 2.7493e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.074 | 26.074 | 26.074 | 0.0 | 94.02 Neigh | 0.36571 | 0.36571 | 0.36571 | 0.0 | 1.32 Comm | 0.27824 | 0.27824 | 0.27824 | 0.0 | 1.00 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.08 Other | | 0.9926 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 917762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917762 -409.83502 -409.83502 108.59669 -660.49881 493.27548 493.0134 -409.83502 0 917800 -409.83587 -409.83587 -6.2267521 -5.4335844 3.7099987 -16.956671 -409.83587 0 917900 -409.83591 -409.83591 -0.15059206 0.025953884 0.27611069 -0.75384074 -409.83591 0 918000 -409.83591 -409.83591 0.095789158 0.015093904 0.11812725 0.15414632 -409.83591 0 918100 -409.83591 -409.83591 -0.0071661812 -0.0062094262 -0.0070992745 -0.0081898429 -409.83591 0 918200 -409.83591 -409.83591 -1.0538432e-06 -2.2827035e-05 -3.7791647e-05 5.7457153e-05 -409.83591 0 918300 -409.83591 -409.83591 5.046193e-09 -3.0184571e-09 7.9070792e-09 1.0249957e-08 -409.83591 0 918400 -409.83591 -409.83591 -9.0136329e-09 -3.8926381e-09 -1.802363e-08 -5.124631e-09 -409.83591 0 918484 -409.83591 -409.83591 -2.111844e-09 -1.1543328e-10 -2.6490326e-09 -3.5710659e-09 -409.83591 0 Loop time of 33.1343 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 = -409.835023856 -409.835912533 -409.835912533 Force two-norm initial, final = 0.828425 4.37314e-12 Force max component initial, final = 0.56133 3.03462e-12 Final line search alpha, max atom move = 1 3.03462e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.145 | 31.145 | 31.145 | 0.0 | 94.00 Neigh | 0.49434 | 0.49434 | 0.49434 | 0.0 | 1.49 Comm | 0.35584 | 0.35584 | 0.35584 | 0.0 | 1.07 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.01 Other | | 1.137 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 918484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918484 -409.78369 -409.78369 101.58736 -556.62555 399.04751 462.34011 -409.78369 0 918500 -409.78431 -409.78431 -75.858992 -135.89508 18.34107 -110.02296 -409.78431 0 918600 -409.78442 -409.78442 0.30545498 -1.3638579 0.4987833 1.7814395 -409.78442 0 918700 -409.78442 -409.78442 -0.021048858 0.79287621 0.031671573 -0.88769435 -409.78442 0 918800 -409.78442 -409.78442 0.028396341 -0.14869528 -0.0096679311 0.24355224 -409.78442 0 918900 -409.78442 -409.78442 -0.074429882 -0.16876136 -0.043173087 -0.011355202 -409.78442 0 919000 -409.78442 -409.78442 0.00087107207 -0.00049523107 0.00068550614 0.0024229411 -409.78442 0 919100 -409.78442 -409.78442 -3.7465979e-08 7.8546656e-07 -3.360289e-07 -5.618356e-07 -409.78442 0 919200 -409.78442 -409.78442 1.9874607e-08 1.8938712e-08 2.4113638e-08 1.6571472e-08 -409.78442 0 919300 -409.78442 -409.78442 6.1886112e-09 1.0064724e-08 8.8824431e-10 7.6128657e-09 -409.78442 0 919321 -409.78442 -409.78442 2.6185237e-09 -1.3017296e-09 1.403097e-10 9.0169911e-09 -409.78442 0 Loop time of 38.3562 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 = -409.783689688 -409.784423761 -409.784423761 Force two-norm initial, final = 0.714333 1.06795e-11 Force max component initial, final = 0.47309 7.66314e-12 Final line search alpha, max atom move = 1 7.66314e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.982 | 35.982 | 35.982 | 0.0 | 93.81 Neigh | 0.38239 | 0.38239 | 0.38239 | 0.0 | 1.00 Comm | 0.54206 | 0.54206 | 0.54206 | 0.0 | 1.41 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.00 Other | | 1.448 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 919321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919321 -409.74254 -409.74254 81.987836 -417.6541 294.43954 369.17807 -409.74254 0 919400 -409.743 -409.743 2.6032946 -8.4349461 14.448265 1.7965649 -409.743 0 919500 -409.743 -409.743 2.3549963 3.2955668 0.41277025 3.3566519 -409.743 0 919600 -409.743 -409.743 -0.80888216 -0.67957662 -1.6160245 -0.13104535 -409.743 0 919700 -409.743 -409.743 0.053014318 -0.53840048 0.35273777 0.34470566 -409.743 0 919800 -409.743 -409.743 0.03140856 0.010405181 0.048311771 0.035508728 -409.743 0 919900 -409.743 -409.743 0.00073536806 0.0028271983 0.0015439744 -0.0021650685 -409.743 0 920000 -409.743 -409.743 -7.6661378e-05 -6.0081733e-05 -8.2590254e-05 -8.7312146e-05 -409.743 0 920100 -409.743 -409.743 -4.1861817e-09 -1.5240371e-08 2.1745229e-09 5.0730277e-10 -409.743 0 920192 -409.743 -409.743 -1.6332522e-08 4.323751e-09 2.0941998e-09 -5.5415517e-08 -409.743 0 Loop time of 39.9489 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 = -409.742535294 -409.74300001 -409.74300001 Force two-norm initial, final = 0.546027 4.77472e-11 Force max component initial, final = 0.355002 4.70997e-11 Final line search alpha, max atom move = 1 4.70997e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.365 | 37.365 | 37.365 | 0.0 | 93.53 Neigh | 0.52358 | 0.52358 | 0.52358 | 0.0 | 1.31 Comm | 0.54735 | 0.54735 | 0.54735 | 0.0 | 1.37 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.00 Other | | 1.51 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 920192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920192 -409.71557 -409.71557 53.986472 -264.36406 180.65025 245.67323 -409.71557 0 920200 -409.71572 -409.71572 24.128663 72.82572 -45.697588 45.257856 -409.71572 0 920300 -409.71577 -409.71577 1.3110363 1.0207042 0.39206921 2.5203355 -409.71577 0 920400 -409.71577 -409.71577 1.0783712 0.037388592 1.4154272 1.7822978 -409.71577 0 920500 -409.71577 -409.71577 0.20837166 0.2161679 0.20139711 0.20754995 -409.71577 0 920600 -409.71577 -409.71577 -0.041318853 0.013365245 -0.081897524 -0.055424279 -409.71577 0 920690 -409.71577 -409.71577 1.7734839e-05 9.2582849e-05 0.00011176821 -0.00015114654 -409.71577 0 Loop time of 22.8094 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 = -409.715567428 -409.715768699 -409.715768699 Force two-norm initial, final = 0.350008 2.83611e-07 Force max component initial, final = 0.224721 1.28476e-07 Final line search alpha, max atom move = 1 1.28476e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 93.32 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 1.23 Comm | 0.40069 | 0.40069 | 0.40069 | 0.0 | 1.76 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.10 Other | | 0.8216 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920690 -409.70517 -409.70517 18.266062 -101.24485 64.830648 91.212387 -409.70517 0 920700 -409.7052 -409.7052 2.8004008 -9.6046832 7.8141747 10.191711 -409.7052 0 920800 -409.70521 -409.70521 0.7510015 0.043115818 0.5284481 1.6814406 -409.70521 0 920900 -409.70521 -409.70521 -0.49677601 -0.47616771 0.065992451 -1.0801528 -409.70521 0 921000 -409.70521 -409.70521 -0.04736714 -0.18506495 0.13251697 -0.089553447 -409.70521 0 921100 -409.70521 -409.70521 0.0075359251 0.0098430225 0.0052113219 0.0075534311 -409.70521 0 921200 -409.70521 -409.70521 0.0003695354 -4.6535685e-05 0.00084340664 0.00031173523 -409.70521 0 921300 -409.70521 -409.70521 1.9645112e-06 8.2269469e-06 -8.9134764e-07 -1.4420657e-06 -409.70521 0 921331 -409.70521 -409.70521 -1.9015512e-07 -1.8462349e-06 -1.2144049e-06 2.4901744e-06 -409.70521 0 Loop time of 29.1565 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 = -409.705174829 -409.705209198 -409.705209198 Force two-norm initial, final = 0.131515 3.20372e-09 Force max component initial, final = 0.0860661 2.11681e-09 Final line search alpha, max atom move = 1 2.11681e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.555 | 27.555 | 27.555 | 0.0 | 94.51 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.48 Comm | 0.38111 | 0.38111 | 0.38111 | 0.0 | 1.31 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.08 Other | | 1.059 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921331 -409.71222 -409.71222 -12.375271 67.76873 -45.368275 -59.526267 -409.71222 0 921400 -409.71224 -409.71224 0.25391262 2.6108199 -0.73521204 -1.11387 -409.71224 0 921500 -409.71224 -409.71224 0.84156589 -0.65608289 2.1381947 1.0425859 -409.71224 0 921600 -409.71224 -409.71224 0.046581624 0.013097451 0.24432199 -0.11767457 -409.71224 0 921700 -409.71224 -409.71224 0.01181451 0.0072247698 0.0077506581 0.020468104 -409.71224 0 921800 -409.71224 -409.71224 7.9770086e-05 5.6704949e-05 0.00010887386 7.3731454e-05 -409.71224 0 921846 -409.71224 -409.71224 7.0751635e-07 1.2587243e-05 -2.4417747e-05 1.3953053e-05 -409.71224 0 Loop time of 23.513 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 = -409.712218919 -409.712237989 -409.712237989 Force two-norm initial, final = 0.0885264 2.70833e-08 Force max component initial, final = 0.0576096 2.07575e-08 Final line search alpha, max atom move = 1 2.07575e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 93.96 Neigh | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.73 Comm | 0.3691 | 0.3691 | 0.3691 | 0.0 | 1.57 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.01 Other | | 0.8797 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 921846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921846 -409.73608 -409.73608 -45.639721 232.70785 -158.00074 -211.62628 -409.73608 0 921900 -409.73623 -409.73623 -6.0578427 -4.3817205 -7.3153287 -6.4764788 -409.73623 0 922000 -409.73623 -409.73623 -1.0974794 0.44219241 -2.9165877 -0.81804285 -409.73623 0 922100 -409.73623 -409.73623 -0.58037144 -2.3885035 0.29009041 0.35729879 -409.73623 0 922200 -409.73623 -409.73623 0.040433579 0.10569469 -0.014108102 0.029714144 -409.73623 0 922300 -409.73623 -409.73623 0.011459806 0.014030192 0.0020451054 0.018304119 -409.73623 0 922400 -409.73623 -409.73623 0.0031074194 0.002721573 0.002052657 0.0045480281 -409.73623 0 922500 -409.73623 -409.73623 5.1066422e-06 1.4269368e-05 -6.7800081e-06 7.8305665e-06 -409.73623 0 922600 -409.73623 -409.73623 -1.6745401e-06 -2.3562946e-06 -2.350669e-06 -3.166567e-07 -409.73623 0 922700 -409.73623 -409.73623 9.513694e-09 8.4248146e-10 2.6226745e-08 1.4718558e-09 -409.73623 0 922707 -409.73623 -409.73623 2.5744798e-09 -1.954853e-09 7.8070967e-09 1.8711956e-09 -409.73623 0 Loop time of 39.3026 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 = -409.736078857 -409.736234968 -409.736234968 Force two-norm initial, final = 0.30538 8.78656e-12 Force max component initial, final = 0.197821 6.63691e-12 Final line search alpha, max atom move = 1 6.63691e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.015 | 37.015 | 37.015 | 0.0 | 94.18 Neigh | 0.30816 | 0.30816 | 0.30816 | 0.0 | 0.78 Comm | 0.55995 | 0.55995 | 0.55995 | 0.0 | 1.42 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.05 Modify | 0.0023475 | 0.0023475 | 0.0023475 | 0.0 | 0.01 Other | | 1.397 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 922707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922707 -409.77462 -409.77462 -76.692698 381.93732 -270.36319 -341.65222 -409.77462 0 922800 -409.77502 -409.77502 0.61628328 2.9770809 -3.9991261 2.870895 -409.77502 0 922900 -409.77503 -409.77503 -0.41539075 -0.28642399 -0.37647333 -0.58327495 -409.77503 0 923000 -409.77503 -409.77503 0.19080667 0.13237792 0.172424 0.2676181 -409.77503 0 923100 -409.77503 -409.77503 0.0059339029 0.033927371 -0.033056688 0.016931026 -409.77503 0 923200 -409.77503 -409.77503 -0.00047365929 -0.0004739694 -0.00045250934 -0.00049449912 -409.77503 0 923300 -409.77503 -409.77503 2.1341702e-06 -3.743141e-07 5.7623957e-06 1.0144291e-06 -409.77503 0 923350 -409.77503 -409.77503 9.1167707e-07 1.6196221e-06 3.835871e-07 7.31822e-07 -409.77503 0 Loop time of 29.6937 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 = -409.774623819 -409.775026551 -409.775026551 Force two-norm initial, final = 0.501944 1.69705e-09 Force max component initial, final = 0.324667 1.37643e-09 Final line search alpha, max atom move = 1 1.37643e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.78 | 27.78 | 27.78 | 0.0 | 93.55 Neigh | 0.50271 | 0.50271 | 0.50271 | 0.0 | 1.69 Comm | 0.30405 | 0.30405 | 0.30405 | 0.0 | 1.02 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.07 Other | | 1.085 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923350 -409.82411 -409.82411 -93.126329 524.41865 -369.70569 -434.09194 -409.82411 0 923400 -409.82473 -409.82473 16.599203 21.413579 16.800353 11.583676 -409.82473 0 923500 -409.82477 -409.82477 -4.4882995 -6.7952882 -4.7369891 -1.9326213 -409.82477 0 923600 -409.82477 -409.82477 0.23800548 0.42735044 -0.30278387 0.58944987 -409.82477 0 923700 -409.82477 -409.82477 -0.20330102 -0.15786307 -0.49503341 0.042993431 -409.82477 0 923800 -409.82477 -409.82477 -0.059684343 0.34470914 -0.16077431 -0.36298786 -409.82477 0 923900 -409.82477 -409.82477 -0.0028872019 -0.0026773543 -0.0034506398 -0.0025336117 -409.82477 0 923923 -409.82477 -409.82477 0.0040238132 0.012102711 -0.013270163 0.013238891 -409.82477 0 Loop time of 26.696 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 = -409.824105116 -409.824774576 -409.824774576 Force two-norm initial, final = 0.669897 1.94486e-05 Force max component initial, final = 0.445757 1.12809e-05 Final line search alpha, max atom move = 1 1.12809e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.673 | 24.673 | 24.673 | 0.0 | 92.42 Neigh | 0.71443 | 0.71443 | 0.71443 | 0.0 | 2.68 Comm | 0.34388 | 0.34388 | 0.34388 | 0.0 | 1.29 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.9631 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923923 -409.87909 -409.87909 -101.63428 630.41192 -462.2223 -473.09247 -409.87909 0 924000 -409.87992 -409.87992 -10.948404 -17.351282 -8.4179127 -7.0760183 -409.87992 0 924100 -409.87993 -409.87993 0.24411412 0.78849857 0.19133145 -0.24748767 -409.87993 0 924200 -409.87993 -409.87993 0.058227548 -0.017897957 0.11232383 0.080256772 -409.87993 0 924300 -409.87993 -409.87993 0.17339805 0.09049362 0.14408538 0.28561514 -409.87993 0 924400 -409.87993 -409.87993 0.0044925542 0.006150748 0.005332115 0.0019947998 -409.87993 0 924446 -409.87993 -409.87993 0.00011721019 -0.00061149164 -0.00089011535 0.0018532376 -409.87993 0 Loop time of 24.4273 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 = -409.879087936 -409.879932638 -409.879932638 Force two-norm initial, final = 0.78843 2.35701e-06 Force max component initial, final = 0.535813 1.57529e-06 Final line search alpha, max atom move = 1 1.57529e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.648 | 22.648 | 22.648 | 0.0 | 92.72 Neigh | 0.62831 | 0.62831 | 0.62831 | 0.0 | 2.57 Comm | 0.28565 | 0.28565 | 0.28565 | 0.0 | 1.17 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.8634 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 924446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924446 -409.93243 -409.93243 -98.989307 705.60045 -543.83231 -458.73606 -409.93243 0 924500 -409.93325 -409.93325 -8.6726238 -14.423118 -8.9872317 -2.6075215 -409.93325 0 924600 -409.93328 -409.93328 2.5787365 8.8703091 0.70105723 -1.835157 -409.93328 0 924700 -409.93328 -409.93328 1.1502741 1.506721 -0.33870769 2.2828089 -409.93328 0 924800 -409.93328 -409.93328 -0.034373611 -0.053320746 -0.024827739 -0.024972348 -409.93328 0 924900 -409.93328 -409.93328 -6.2303187e-05 0.0032876559 0.0027284994 -0.0062030648 -409.93328 0 925000 -409.93328 -409.93328 6.5815831e-05 4.7123876e-06 0.00014166397 5.1071133e-05 -409.93328 0 925100 -409.93328 -409.93328 -3.614197e-06 3.1838367e-06 -8.9069553e-06 -5.1194725e-06 -409.93328 0 925200 -409.93328 -409.93328 2.3441416e-08 2.1818148e-08 4.275744e-07 -3.790683e-07 -409.93328 0 925247 -409.93328 -409.93328 2.5537399e-08 2.1440056e-08 -1.302088e-08 6.8193022e-08 -409.93328 0 Loop time of 37.0865 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93242607 -409.933276649 -409.933276649 Force two-norm initial, final = 0.861697 6.68105e-11 Force max component initial, final = 0.599673 5.79609e-11 Final line search alpha, max atom move = 1 5.79609e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.419 | 34.419 | 34.419 | 0.0 | 92.81 Neigh | 0.68549 | 0.68549 | 0.68549 | 0.0 | 1.85 Comm | 0.48219 | 0.48219 | 0.48219 | 0.0 | 1.30 Output | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.06 Modify | 0.022701 | 0.022701 | 0.022701 | 0.0 | 0.06 Other | | 1.457 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 925247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925247 -409.97549 -409.97549 -77.093248 737.70371 -604.25757 -364.72589 -409.97549 0 925300 -409.97612 -409.97612 5.0540718 3.8163293 4.492862 6.8530241 -409.97612 0 925400 -409.97614 -409.97614 -0.24974791 -4.3780337 1.9293125 1.6994775 -409.97614 0 925500 -409.97614 -409.97614 -0.18118542 0.88938374 -1.2296914 -0.20324862 -409.97614 0 925600 -409.97614 -409.97614 0.084274877 1.6490512 -0.93840538 -0.45782114 -409.97614 0 925700 -409.97614 -409.97614 0.00095202736 0.023556038 -0.0085640783 -0.012135877 -409.97614 0 925769 -409.97614 -409.97614 -0.00026853154 -0.0016319567 -0.0024996523 0.0033260143 -409.97614 0 Loop time of 24.1306 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 = -409.975486552 -409.976136131 -409.976136131 Force two-norm initial, final = 0.874106 3.961e-06 Force max component initial, final = 0.62691 2.82671e-06 Final line search alpha, max atom move = 1 2.82671e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.332 | 22.332 | 22.332 | 0.0 | 92.55 Neigh | 0.48207 | 0.48207 | 0.48207 | 0.0 | 2.00 Comm | 0.38866 | 0.38866 | 0.38866 | 0.0 | 1.61 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.01 Other | | 0.9261 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925769 -409.99887 -409.99887 -43.638505 716.21611 -648.49509 -198.63654 -409.99887 0 925800 -409.99921 -409.99921 -12.212964 -35.678609 14.35931 -15.319595 -409.99921 0 925900 -409.99923 -409.99923 0.18690907 1.6419776 0.73260465 -1.8138551 -409.99923 0 926000 -409.99923 -409.99923 0.51434696 -0.9839824 0.43961238 2.0874109 -409.99923 0 926100 -409.99923 -409.99923 0.67458921 0.42824112 0.32049731 1.2750292 -409.99923 0 926200 -409.99923 -409.99923 0.023869305 0.074223666 0.10390156 -0.10651731 -409.99923 0 926300 -409.99923 -409.99923 9.7302769e-05 8.1887262e-05 8.7167963e-05 0.00012285308 -409.99923 0 926400 -409.99923 -409.99923 2.2325017e-05 7.9780349e-05 -1.0552925e-05 -2.2523741e-06 -409.99923 0 926500 -409.99923 -409.99923 -9.0753399e-08 -2.8510886e-08 -1.5673491e-07 -8.7014406e-08 -409.99923 0 926567 -409.99923 -409.99923 -3.9692223e-08 -3.1556235e-08 5.5489863e-08 -1.430103e-07 -409.99923 0 Loop time of 36.4107 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 = -409.998867783 -409.999227812 -409.999227812 Force two-norm initial, final = 0.840319 1.34514e-10 Force max component initial, final = 0.608615 1.2153e-10 Final line search alpha, max atom move = 1 1.2153e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.47 | 34.47 | 34.47 | 0.0 | 94.67 Neigh | 0.328 | 0.328 | 0.328 | 0.0 | 0.90 Comm | 0.48473 | 0.48473 | 0.48473 | 0.0 | 1.33 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 1.125 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 926567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926567 -409.99349 -409.99349 11.429941 649.57251 -665.08012 49.797435 -409.99349 0 926600 -409.99371 -409.99371 -1.8267442 0.88368223 -4.9428294 -1.4210854 -409.99371 0 926700 -409.99372 -409.99372 -0.067100623 -0.70440821 0.059530867 0.44357548 -409.99372 0 926800 -409.99372 -409.99372 -0.12772567 -0.26711346 0.62765828 -0.74372183 -409.99372 0 926900 -409.99372 -409.99372 -0.027936542 0.07841292 -0.19808805 0.035865503 -409.99372 0 927000 -409.99372 -409.99372 0.0010510963 0.00059689982 0.00031893839 0.0022374506 -409.99372 0 927100 -409.99372 -409.99372 0.00049462101 0.00052896489 0.00049708984 0.00045780828 -409.99372 0 927200 -409.99372 -409.99372 2.0701542e-07 4.4754669e-06 -2.8020891e-06 -1.0523315e-06 -409.99372 0 927300 -409.99372 -409.99372 -1.1226693e-08 2.4129014e-09 1.9942829e-08 -5.6035811e-08 -409.99372 0 927347 -409.99372 -409.99372 4.570031e-09 1.5128461e-10 5.0216178e-09 8.5371905e-09 -409.99372 0 Loop time of 35.3774 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 = -409.993486983 -409.993717407 -409.993717407 Force two-norm initial, final = 0.791573 1.28146e-11 Force max component initial, final = 0.565143 7.2543e-12 Final line search alpha, max atom move = 1 7.2543e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.457 | 33.457 | 33.457 | 0.0 | 94.57 Neigh | 0.044393 | 0.044393 | 0.044393 | 0.0 | 0.13 Comm | 0.43908 | 0.43908 | 0.43908 | 0.0 | 1.24 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.12 Other | | 1.394 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927347 -409.95231 -409.95231 78.074299 530.32736 -657.3042 361.19974 -409.95231 0 927400 -409.9529 -409.9529 -4.3202293 -4.214033 -4.1136381 -4.6330168 -409.9529 0 927500 -409.95291 -409.95291 -0.11600569 0.65072993 0.32344974 -1.3221967 -409.95291 0 927600 -409.95291 -409.95291 -0.093241221 -0.43135684 -0.069607561 0.22124074 -409.95291 0 927700 -409.95291 -409.95291 -0.01353033 0.082194774 -0.21739235 0.094606586 -409.95291 0 927800 -409.95291 -409.95291 0.00056183959 0.00025104345 0.00066779223 0.00076668308 -409.95291 0 927900 -409.95291 -409.95291 7.4628615e-06 8.7441934e-06 7.8471822e-06 5.7972089e-06 -409.95291 0 927985 -409.95291 -409.95291 -1.081525e-08 -1.307592e-08 -8.1416945e-09 -1.1228136e-08 -409.95291 0 Loop time of 29.3855 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 = -409.952309312 -409.952912548 -409.952912548 Force two-norm initial, final = 0.787929 2.2576e-11 Force max component initial, final = 0.55854 1.11087e-11 Final line search alpha, max atom move = 1 1.11087e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.435 | 27.435 | 27.435 | 0.0 | 93.36 Neigh | 0.49868 | 0.49868 | 0.49868 | 0.0 | 1.70 Comm | 0.35984 | 0.35984 | 0.35984 | 0.0 | 1.22 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.00 Other | | 1.09 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 927985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927985 -409.87205 -409.87205 149.22683 360.65253 -619.26067 706.28865 -409.87205 0 928000 -409.87345 -409.87345 -17.071485 -23.671083 -6.533747 -21.009626 -409.87345 0 928100 -409.87375 -409.87375 -1.7073376 -1.9981755 -1.2686491 -1.8551884 -409.87375 0 928200 -409.87375 -409.87375 -1.3527762 -2.2144039 3.2024561 -5.0463807 -409.87375 0 928300 -409.87375 -409.87375 0.53117182 0.53595855 0.040147338 1.0174096 -409.87375 0 928400 -409.87375 -409.87375 -0.0037846451 0.057102324 0.018441693 -0.086897953 -409.87375 0 928500 -409.87375 -409.87375 0.00014693233 -0.0014503139 -0.0017195444 0.0036106552 -409.87375 0 928600 -409.87375 -409.87375 -0.0018077482 -0.0040642901 -0.0037705654 0.002411611 -409.87375 0 928700 -409.87375 -409.87375 -6.4502044e-05 -0.0033530477 0.0082526861 -0.0050931445 -409.87375 0 928800 -409.87375 -409.87375 1.4328239e-08 4.8571011e-08 -4.7203041e-08 4.1616749e-08 -409.87375 0 928847 -409.87375 -409.87375 -1.9495741e-08 -2.0038976e-08 -1.5185834e-08 -2.3262413e-08 -409.87375 0 Loop time of 39.5763 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 = -409.872047524 -409.873751658 -409.873751658 Force two-norm initial, final = 0.879493 3.62197e-11 Force max component initial, final = 0.600198 1.97654e-11 Final line search alpha, max atom move = 1 1.97654e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.942 | 36.942 | 36.942 | 0.0 | 93.34 Neigh | 0.67537 | 0.67537 | 0.67537 | 0.0 | 1.71 Comm | 0.46242 | 0.46242 | 0.46242 | 0.0 | 1.17 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.00 Other | | 1.494 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 928847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928847 -409.75419 -409.75419 221.66223 172.20962 -565.11712 1057.8942 -409.75419 0 928900 -409.7576 -409.7576 16.577476 29.456109 20.34014 -0.063820354 -409.7576 0 929000 -409.75769 -409.75769 1.0804082 0.84599557 1.3469465 1.0482825 -409.75769 0 929100 -409.75769 -409.75769 -0.0041905672 -0.38067865 1.1010934 -0.73298644 -409.75769 0 929200 -409.75769 -409.75769 0.055003365 0.087442707 0.046894438 0.030672951 -409.75769 0 929300 -409.75769 -409.75769 -0.00026560966 -0.00029068201 -0.00026536968 -0.00024077729 -409.75769 0 929389 -409.75769 -409.75769 -3.6631293e-06 -1.227232e-06 -9.0058419e-07 -8.8615718e-06 -409.75769 0 Loop time of 25.4217 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 = -409.75419297 -409.757689031 -409.757689031 Force two-norm initial, final = 1.07378 7.67707e-09 Force max component initial, final = 0.899087 7.5298e-09 Final line search alpha, max atom move = 1 7.5298e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.252 | 23.252 | 23.252 | 0.0 | 91.47 Neigh | 0.81275 | 0.81275 | 0.81275 | 0.0 | 3.20 Comm | 0.45927 | 0.45927 | 0.45927 | 0.0 | 1.81 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.00 Other | | 0.8961 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 67 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 : 929389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929389 -409.60477 -409.60477 285.84977 -25.763346 -492.8693 1376.182 -409.60477 0 929400 -409.60911 -409.60911 -53.790154 -46.230344 -113.5634 -1.5767222 -409.60911 0 929500 -409.61035 -409.61035 -7.7281561 -17.820247 -6.480415 1.1161936 -409.61035 0 929600 -409.61036 -409.61036 -1.8485901 1.0263879 -7.0783345 0.50617624 -409.61036 0 929700 -409.61036 -409.61036 -0.043419905 2.5266204 -1.8745686 -0.78231146 -409.61036 0 929800 -409.61036 -409.61036 0.033743334 0.071079715 0.028209759 0.0019405299 -409.61036 0 929900 -409.61036 -409.61036 -0.0041271366 -0.0089171027 0.0011859305 -0.0046502375 -409.61036 0 930000 -409.61036 -409.61036 8.0454761e-05 0.00016395068 2.4192805e-05 5.3220793e-05 -409.61036 0 930100 -409.61036 -409.61036 -1.859374e-07 -1.5490929e-07 -8.9866876e-08 -3.1303604e-07 -409.61036 0 930200 -409.61036 -409.61036 3.1448695e-08 2.2442886e-08 -8.5986122e-08 1.5788932e-07 -409.61036 0 930300 -409.61036 -409.61036 -1.6411623e-08 -3.2226622e-08 1.9497789e-08 -3.6506037e-08 -409.61036 0 930362 -409.61036 -409.61036 -4.5060986e-08 -9.1171365e-08 -6.7815074e-09 -3.7230084e-08 -409.61036 0 Loop time of 44.8842 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604770843 -409.610362324 -409.610362324 Force two-norm initial, final = 1.30269 8.94228e-11 Force max component initial, final = 1.16979 7.75201e-11 Final line search alpha, max atom move = 1 7.75201e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.596 | 41.596 | 41.596 | 0.0 | 92.67 Neigh | 1.0461 | 1.0461 | 1.0461 | 0.0 | 2.33 Comm | 0.56656 | 0.56656 | 0.56656 | 0.0 | 1.26 Output | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.05 Modify | 0.0022109 | 0.0022109 | 0.0022109 | 0.0 | 0.00 Other | | 1.652 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 930362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930362 -409.43279 -409.43279 333.25128 -203.59631 -418.29208 1621.6422 -409.43279 0 930400 -409.43979 -409.43979 -74.933732 -170.73444 117.82926 -171.89602 -409.43979 0 930500 -409.44025 -409.44025 -22.623153 -9.8849412 -24.6155 -33.369018 -409.44025 0 930600 -409.44026 -409.44026 1.9961545 2.486206 0.28845234 3.213805 -409.44026 0 930700 -409.44026 -409.44026 -0.072926454 -0.021964996 -0.093202307 -0.10361206 -409.44026 0 930800 -409.44026 -409.44026 0.0064008832 0.0079513651 0.0063902264 0.0048610581 -409.44026 0 930900 -409.44026 -409.44026 3.4171385e-05 5.9326975e-05 -3.4713823e-05 7.7901002e-05 -409.44026 0 931000 -409.44026 -409.44026 7.3899677e-06 1.4819392e-05 8.1927736e-05 -7.4577225e-05 -409.44026 0 931100 -409.44026 -409.44026 -3.5281485e-08 1.1632374e-07 8.5758199e-08 -3.079264e-07 -409.44026 0 931159 -409.44026 -409.44026 -7.6551069e-09 -7.6955125e-09 -2.1574574e-09 -1.3112351e-08 -409.44026 0 Loop time of 37.0678 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 = -409.432794605 -409.440259594 -409.440259594 Force two-norm initial, final = 1.50512 1.97086e-11 Force max component initial, final = 1.37874 1.11454e-11 Final line search alpha, max atom move = 1 1.11454e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.156 | 34.156 | 34.156 | 0.0 | 92.15 Neigh | 0.99895 | 0.99895 | 0.99895 | 0.0 | 2.69 Comm | 0.56091 | 0.56091 | 0.56091 | 0.0 | 1.51 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022167 | 0.022167 | 0.022167 | 0.0 | 0.06 Other | | 1.329 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 85 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 : 931159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931159 -409.24845 -409.24845 360.74681 -352.74517 -343.88031 1778.8659 -409.24845 0 931200 -409.25676 -409.25676 -19.668442 -57.369638 121.98067 -123.61635 -409.25676 0 931300 -409.25711 -409.25711 0.44239027 -1.0890079 4.4959938 -2.0798151 -409.25711 0 931400 -409.25711 -409.25711 -0.84569742 0.86286937 -1.2696656 -2.130296 -409.25711 0 931500 -409.25711 -409.25711 0.96631574 0.74110772 0.97932145 1.1785181 -409.25711 0 931600 -409.25711 -409.25711 0.42846856 0.14584766 0.82968323 0.30987478 -409.25711 0 931700 -409.25711 -409.25711 0.00036408053 -0.0019123223 0.0020315824 0.00097298149 -409.25711 0 931800 -409.25711 -409.25711 1.9189303e-05 1.8825776e-05 0.00012536828 -8.6626142e-05 -409.25711 0 931900 -409.25711 -409.25711 -2.0931449e-08 5.7042664e-07 4.0446319e-07 -1.0376842e-06 -409.25711 0 931991 -409.25711 -409.25711 -5.0807104e-09 1.8408557e-08 -6.5297268e-10 -3.2997715e-08 -409.25711 0 Loop time of 38.3031 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.248445744 -409.257114065 -409.257114065 Force two-norm initial, final = 1.64617 3.72672e-11 Force max component initial, final = 1.51281 2.80554e-11 Final line search alpha, max atom move = 1 2.80554e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.679 | 35.679 | 35.679 | 0.0 | 93.15 Neigh | 0.68875 | 0.68875 | 0.68875 | 0.0 | 1.80 Comm | 0.50911 | 0.50911 | 0.50911 | 0.0 | 1.33 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.01 Other | | 1.424 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931991 -409.06138 -409.06138 371.7312 -456.75484 -275.98106 1847.9295 -409.06138 0 932000 -409.06839 -409.06839 -50.307388 248.88094 -268.75682 -131.04628 -409.06839 0 932100 -409.0704 -409.0704 5.2710232 8.9486668 -11.571548 18.435951 -409.0704 0 932200 -409.07041 -409.07041 -3.7902285 -0.85731257 -4.7271848 -5.7861883 -409.07041 0 932300 -409.07041 -409.07041 -2.6049605 -3.3003577 0.11696527 -4.631489 -409.07041 0 932400 -409.07041 -409.07041 -0.012213251 0.024702661 0.12942931 -0.19077172 -409.07041 0 932500 -409.07041 -409.07041 -0.00076921535 -0.017802107 0.013524615 0.0019698465 -409.07041 0 932600 -409.07041 -409.07041 -1.3545768e-05 0.00014831901 -0.00012563272 -6.3323594e-05 -409.07041 0 932700 -409.07041 -409.07041 1.3497912e-07 1.0749247e-06 -7.7883847e-07 1.0885116e-07 -409.07041 0 932800 -409.07041 -409.07041 -2.0325847e-08 1.4899369e-08 -1.0601711e-07 3.0140198e-08 -409.07041 0 932814 -409.07041 -409.07041 5.5023132e-09 2.0801826e-09 1.1813848e-08 2.6129087e-09 -409.07041 0 Loop time of 38.19 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 = -409.061379041 -409.070414103 -409.070414103 Force two-norm initial, final = 1.71366 1.38241e-11 Force max component initial, final = 1.57202 1.00531e-11 Final line search alpha, max atom move = 1 1.00531e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.16 | 35.16 | 35.16 | 0.0 | 92.06 Neigh | 1.0014 | 1.0014 | 1.0014 | 0.0 | 2.62 Comm | 0.56434 | 0.56434 | 0.56434 | 0.0 | 1.48 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 0.01 Other | | 1.462 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 95 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 : 932814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932814 -408.87996 -408.87996 366.02123 -518.29513 -214.99033 1831.3492 -408.87996 0 932900 -408.88853 -408.88853 -21.440723 -91.327691 -4.220656 31.226178 -408.88853 0 933000 -408.88856 -408.88856 -3.1419908 4.7800682 -7.6203856 -6.5856548 -408.88856 0 933100 -408.88856 -408.88856 0.27356849 2.3797252 -3.8277236 2.2687039 -408.88856 0 933200 -408.88856 -408.88856 0.03814817 0.063508623 -0.036354226 0.087290114 -408.88856 0 933300 -408.88856 -408.88856 -0.00091594716 -0.0034200284 0.0085364534 -0.0078642665 -408.88856 0 933400 -408.88856 -408.88856 -8.7101762e-05 4.280985e-05 -3.8942675e-05 -0.00026517246 -408.88856 0 933500 -408.88856 -408.88856 -9.0784664e-06 -1.2793972e-05 -2.4461776e-06 -1.199525e-05 -408.88856 0 933511 -408.88856 -408.88856 1.7319875e-06 -4.0102534e-06 -2.2221856e-05 3.1428071e-05 -408.88856 0 Loop time of 32.394 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 = -408.879955671 -408.888561857 -408.888561857 Force two-norm initial, final = 1.70452 3.31831e-08 Force max component initial, final = 1.55841 2.67386e-08 Final line search alpha, max atom move = 1 2.67386e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.814 | 29.814 | 29.814 | 0.0 | 92.04 Neigh | 0.89894 | 0.89894 | 0.89894 | 0.0 | 2.78 Comm | 0.56636 | 0.56636 | 0.56636 | 0.0 | 1.75 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 1.113 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 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 : 933511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933511 -408.9034 -408.9034 -30.422747 2.2996804 53.637163 -147.20508 -408.9034 0 933600 -408.90346 -408.90346 -0.89465953 1.5149194 -1.5486772 -2.6502208 -408.90346 0 933700 -408.90346 -408.90346 -0.059929846 -0.51740935 0.30327768 0.034342134 -408.90346 0 933800 -408.90346 -408.90346 -0.063382884 -0.082731107 -0.34068257 0.23326503 -408.90346 0 933900 -408.90346 -408.90346 0.0032418606 0.029904702 -0.01645271 -0.0037264106 -408.90346 0 934000 -408.90346 -408.90346 4.9840605e-05 -9.2194661e-05 0.00025613084 -1.4414363e-05 -408.90346 0 934100 -408.90346 -408.90346 1.4172515e-10 2.6522361e-07 1.437906e-07 -4.0858903e-07 -408.90346 0 934200 -408.90346 -408.90346 -7.8889658e-08 -1.2586681e-07 5.0593232e-08 -1.6139539e-07 -408.90346 0 934300 -408.90346 -408.90346 -1.9688832e-09 -9.9522907e-09 2.3482724e-08 -1.9437083e-08 -408.90346 0 934400 -408.90346 -408.90346 3.8289543e-09 -1.5058826e-09 5.5424399e-09 7.4503056e-09 -408.90346 0 934414 -408.90346 -408.90346 -2.7634027e-09 -1.1400435e-09 -7.7255973e-09 5.7543281e-10 -408.90346 0 Loop time of 40.8857 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 = -408.903400699 -408.903457389 -408.903457389 Force two-norm initial, final = 0.139018 6.89757e-12 Force max component initial, final = 0.125307 6.57602e-12 Final line search alpha, max atom move = 1 6.57602e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.42 | 38.42 | 38.42 | 0.0 | 93.97 Neigh | 0.33211 | 0.33211 | 0.33211 | 0.0 | 0.81 Comm | 0.62543 | 0.62543 | 0.62543 | 0.0 | 1.53 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.018313 | 0.018313 | 0.018313 | 0.0 | 0.04 Other | | 1.49 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 934414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934414 -408.72713 -408.72713 342.5518 -537.99661 -155.67993 1721.332 -408.72713 0 934500 -408.73455 -408.73455 -34.529459 -63.757634 -32.056272 -7.7744697 -408.73455 0 934600 -408.73456 -408.73456 1.0589973 1.8879251 3.8060203 -2.5169535 -408.73456 0 934700 -408.73456 -408.73456 1.9469829 1.5631206 1.0755003 3.2023279 -408.73456 0 934800 -408.73456 -408.73456 -0.096587904 -0.51599556 0.63276489 -0.40653305 -408.73456 0 934900 -408.73456 -408.73456 -0.017063052 -0.021706598 0.0061318991 -0.035614456 -408.73456 0 935000 -408.73456 -408.73456 0.0087671599 0.0078323236 0.011641309 0.0068278475 -408.73456 0 935047 -408.73456 -408.73456 -1.6932802e-05 2.1195743e-05 1.2790158e-05 -8.4784307e-05 -408.73456 0 Loop time of 29.4343 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 = -408.72712866 -408.734564321 -408.734564321 Force two-norm initial, final = 1.60932 9.93741e-08 Force max component initial, final = 1.46522 7.2157e-08 Final line search alpha, max atom move = 1 7.2157e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.037 | 27.037 | 27.037 | 0.0 | 91.85 Neigh | 0.82184 | 0.82184 | 0.82184 | 0.0 | 2.79 Comm | 0.56678 | 0.56678 | 0.56678 | 0.0 | 1.93 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.00 Other | | 1.007 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935047 -408.57612 -408.57612 312.5373 -519.32777 -116.42691 1573.3666 -408.57612 0 935100 -408.58203 -408.58203 -43.324421 -18.249676 -118.33461 6.6110219 -408.58203 0 935200 -408.58219 -408.58219 7.1034017 11.810987 2.0947721 7.4044461 -408.58219 0 935300 -408.5822 -408.5822 -0.10497599 -0.53930691 0.043993935 0.18038499 -408.5822 0 935400 -408.5822 -408.5822 0.017488241 -0.24726537 0.047536852 0.25219324 -408.5822 0 935500 -408.5822 -408.5822 -0.00089309698 -0.0020721115 -0.0035295149 0.0029223355 -408.5822 0 935600 -408.5822 -408.5822 -0.00040358419 -0.0005973332 -0.00031638331 -0.00029703606 -408.5822 0 935700 -408.5822 -408.5822 -5.2248757e-05 -3.97525e-05 -1.7648612e-05 -9.9345157e-05 -408.5822 0 935800 -408.5822 -408.5822 3.1086695e-07 1.4270021e-07 7.24024e-07 6.5876649e-08 -408.5822 0 935817 -408.5822 -408.5822 -2.0657274e-07 -2.3419909e-07 -2.2481241e-07 -1.6070674e-07 -408.5822 0 Loop time of 35.1274 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.576123458 -408.582196673 -408.582196673 Force two-norm initial, final = 1.47525 6.00286e-10 Force max component initial, final = 1.33969 1.99516e-10 Final line search alpha, max atom move = 1 1.99516e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.594 | 32.594 | 32.594 | 0.0 | 92.79 Neigh | 0.58044 | 0.58044 | 0.58044 | 0.0 | 1.65 Comm | 0.52164 | 0.52164 | 0.52164 | 0.0 | 1.48 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.00 Other | | 1.43 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 935817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935817 -408.44575 -408.44575 269.12382 -473.66259 -87.966811 1369.0009 -408.44575 0 935900 -408.45021 -408.45021 28.5345 72.166258 43.064201 -29.626957 -408.45021 0 936000 -408.45029 -408.45029 -4.5542488 -9.7941561 3.9509861 -7.8195764 -408.45029 0 936100 -408.4503 -408.4503 -1.1174032 -7.4622656 -0.20568195 4.315738 -408.4503 0 936200 -408.4503 -408.4503 0.011699842 0.097004788 -0.013697622 -0.048207641 -408.4503 0 936300 -408.4503 -408.4503 0.038090958 0.044200209 0.17774538 -0.10767271 -408.4503 0 936400 -408.4503 -408.4503 -0.0020626207 0.00098546396 -0.0022784021 -0.0048949241 -408.4503 0 936500 -408.4503 -408.4503 -4.4012787e-05 -0.00017119291 0.00015081845 -0.0001116639 -408.4503 0 936540 -408.4503 -408.4503 -4.0038782e-07 -1.3094511e-05 1.1416209e-05 4.7713823e-07 -408.4503 0 Loop time of 33.6178 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 = -408.445745169 -408.450296877 -408.450296877 Force two-norm initial, final = 1.28838 1.74903e-08 Force max component initial, final = 1.16602 1.11579e-08 Final line search alpha, max atom move = 1 1.11579e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.011 | 31.011 | 31.011 | 0.0 | 92.25 Neigh | 0.9889 | 0.9889 | 0.9889 | 0.0 | 2.94 Comm | 0.41098 | 0.41098 | 0.41098 | 0.0 | 1.22 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.00 Other | | 1.205 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 86 Dangerous builds = 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 : 936540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936540 -408.33859 -408.33859 221.42394 -405.30332 -62.787147 1132.3623 -408.33859 0 936600 -408.34162 -408.34162 -1.9214106 0.4295297 -2.9572585 -3.2365029 -408.34162 0 936700 -408.34168 -408.34168 -5.1143029 -2.7767466 -2.6935887 -9.8725734 -408.34168 0 936800 -408.34168 -408.34168 0.023283099 0.044052166 -0.14475914 0.17055627 -408.34168 0 936900 -408.34168 -408.34168 0.048258833 0.048673523 0.044503878 0.051599097 -408.34168 0 937000 -408.34168 -408.34168 0.00017846892 0.0011808306 -0.0030134717 0.0023680478 -408.34168 0 937100 -408.34168 -408.34168 3.0742566e-06 3.2892498e-06 3.7618998e-06 2.1716202e-06 -408.34168 0 937200 -408.34168 -408.34168 8.3053984e-09 9.8628309e-09 3.2400477e-09 1.1813317e-08 -408.34168 0 937244 -408.34168 -408.34168 -3.7992466e-08 -2.6629762e-08 -5.5073258e-08 -3.2274378e-08 -408.34168 0 Loop time of 32.4655 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 = -408.338589987 -408.341680259 -408.341680259 Force two-norm initial, final = 1.06867 5.99526e-11 Force max component initial, final = 0.964715 4.69271e-11 Final line search alpha, max atom move = 1 4.69271e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.246 | 30.246 | 30.246 | 0.0 | 93.16 Neigh | 0.66524 | 0.66524 | 0.66524 | 0.0 | 2.05 Comm | 0.47456 | 0.47456 | 0.47456 | 0.0 | 1.46 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.00 Other | | 1.078 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 58 Dangerous builds = 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 : 937244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937244 -408.25643 -408.25643 170.46609 -317.86702 -43.88811 873.15342 -408.25643 0 937300 -408.2582 -408.2582 -1.8007747 0.6729187 -1.6372494 -4.4379933 -408.2582 0 937400 -408.25826 -408.25826 0.56307775 -1.9450842 1.2913412 2.3429762 -408.25826 0 937500 -408.25826 -408.25826 -0.017588042 -0.14002918 0.27165374 -0.18438868 -408.25826 0 937600 -408.25826 -408.25826 0.00495428 0.0043663288 0.0033013583 0.0071951527 -408.25826 0 937700 -408.25826 -408.25826 -9.2956417e-09 -4.6587168e-06 -4.5579407e-06 9.1887706e-06 -408.25826 0 937800 -408.25826 -408.25826 -2.3867261e-10 -9.954819e-09 -4.5310813e-09 1.3769882e-08 -408.25826 0 937900 -408.25826 -408.25826 3.8796443e-09 1.2780611e-09 7.9169145e-09 2.4439572e-09 -408.25826 0 937991 -408.25826 -408.25826 1.0651948e-09 -1.3817282e-09 5.2421901e-09 -6.6487755e-10 -408.25826 0 Loop time of 34.3409 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 = -408.256429663 -408.258257621 -408.258257621 Force two-norm initial, final = 0.825156 4.92314e-12 Force max component initial, final = 0.744044 4.4676e-12 Final line search alpha, max atom move = 1 4.4676e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.966 | 31.966 | 31.966 | 0.0 | 93.08 Neigh | 0.56865 | 0.56865 | 0.56865 | 0.0 | 1.66 Comm | 0.46973 | 0.46973 | 0.46973 | 0.0 | 1.37 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.00 Other | | 1.335 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 48 Dangerous builds = 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 : 937991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937991 -408.20041 -408.20041 114.18803 -222.71909 -29.252572 594.53576 -408.20041 0 938000 -408.20109 -408.20109 -14.789241 46.739881 -29.571358 -61.536245 -408.20109 0 938100 -408.20127 -408.20127 -2.027545 -3.1470726 2.4455105 -5.381073 -408.20127 0 938200 -408.20127 -408.20127 2.2321118 1.4961162 3.2063622 1.9938569 -408.20127 0 938300 -408.20127 -408.20127 0.0079699242 -0.11648345 0.065762726 0.074630494 -408.20127 0 938388 -408.20127 -408.20127 0.00078044322 0.00078347796 0.00088957018 0.00066828151 -408.20127 0 Loop time of 18.4805 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 = -408.200410166 -408.201268185 -408.201268185 Force two-norm initial, final = 0.563824 1.44614e-06 Force max component initial, final = 0.506711 7.58226e-07 Final line search alpha, max atom move = 1 7.58226e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.096 | 17.096 | 17.096 | 0.0 | 92.51 Neigh | 0.46733 | 0.46733 | 0.46733 | 0.0 | 2.53 Comm | 0.26173 | 0.26173 | 0.26173 | 0.0 | 1.42 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.00 Other | | 0.6545 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 938388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938388 -408.17123 -408.17123 60.481442 -115.26671 -14.565112 311.27615 -408.17123 0 938400 -408.17143 -408.17143 28.283073 10.81109 107.0809 -33.042766 -408.17143 0 938500 -408.17147 -408.17147 0.58691434 -3.1261703 8.6572997 -3.7703864 -408.17147 0 938600 -408.17147 -408.17147 -0.2326463 0.169224 -0.79709771 -0.070065206 -408.17147 0 938700 -408.17147 -408.17147 -0.011207449 0.44491315 0.13920716 -0.61774265 -408.17147 0 938800 -408.17147 -408.17147 0.032099182 0.032632124 0.034165317 0.029500106 -408.17147 0 938900 -408.17147 -408.17147 6.2464785e-06 -0.0008202949 -2.3427517e-05 0.00086246185 -408.17147 0 939000 -408.17147 -408.17147 -7.3844024e-05 -0.0001654758 5.4753858e-05 -0.00011081013 -408.17147 0 939100 -408.17147 -408.17147 -4.317785e-08 7.2030875e-07 5.9239561e-09 -8.5576626e-07 -408.17147 0 939200 -408.17147 -408.17147 -2.9565347e-08 -5.5239349e-08 3.9526237e-08 -7.298293e-08 -408.17147 0 939300 -408.17147 -408.17147 -1.2818766e-09 -9.5129126e-09 -4.221287e-09 9.8885696e-09 -408.17147 0 939360 -408.17147 -408.17147 5.78935e-09 5.0247821e-09 1.036283e-09 1.1306985e-08 -408.17147 0 Loop time of 44.1818 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 = -408.171228234 -408.171473618 -408.171473618 Force two-norm initial, final = 0.295236 1.12532e-11 Force max component initial, final = 0.265325 9.63763e-12 Final line search alpha, max atom move = 1 9.63763e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.684 | 41.684 | 41.684 | 0.0 | 94.35 Neigh | 0.40162 | 0.40162 | 0.40162 | 0.0 | 0.91 Comm | 0.52333 | 0.52333 | 0.52333 | 0.0 | 1.18 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.10 Other | | 1.53 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 939360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939360 -408.16921 -408.16921 5.3303946 -6.4202993 -2.0610127 24.472496 -408.16921 0 939400 -408.16923 -408.16923 0.8839923 3.3684819 -6.2163232 5.4998182 -408.16923 0 939500 -408.16923 -408.16923 -0.53478419 0.081646054 -0.89263853 -0.7933601 -408.16923 0 939600 -408.16923 -408.16923 -0.17129849 0.038188049 -0.73058256 0.17849904 -408.16923 0 939700 -408.16923 -408.16923 0.039299681 0.16882077 -0.0093153332 -0.041606398 -408.16923 0 939800 -408.16923 -408.16923 0.0039658057 0.0037644047 0.0060563212 0.0020766914 -408.16923 0 939900 -408.16923 -408.16923 0.00053363942 0.0011603633 -1.8334315e-05 0.00045888924 -408.16923 0 939927 -408.16923 -408.16923 -5.5070355e-05 6.3774907e-05 -0.00031333146 8.4345491e-05 -408.16923 0 Loop time of 25.5767 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 = -408.169210407 -408.169227177 -408.169227177 Force two-norm initial, final = 0.0306988 3.25381e-07 Force max component initial, final = 0.0208611 2.67095e-07 Final line search alpha, max atom move = 1 2.67095e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.272 | 24.272 | 24.272 | 0.0 | 94.90 Neigh | 0.044647 | 0.044647 | 0.044647 | 0.0 | 0.17 Comm | 0.2336 | 0.2336 | 0.2336 | 0.0 | 0.91 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.15 Other | | 0.9884 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71190 ave 71190 max 71190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71190 Ave neighs/atom = 613.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939927 -408.19438 -408.19438 -49.60386 100.51665 10.360081 -259.68831 -408.19438 0 940000 -408.19455 -408.19455 -2.6548975 2.3914174 -14.636302 4.2801923 -408.19455 0 940100 -408.19455 -408.19455 1.5631236 2.5035832 2.2805704 -0.094782717 -408.19455 0 940200 -408.19456 -408.19456 -0.085927549 -0.1964012 -0.12509294 0.063711498 -408.19456 0 940300 -408.19456 -408.19456 0.0027758822 -0.094952595 -0.12221828 0.22549852 -408.19456 0 940400 -408.19456 -408.19456 0.0018052646 -0.00049762232 -0.00071762902 0.0066310451 -408.19456 0 940500 -408.19456 -408.19456 1.5907527e-06 1.6561119e-06 1.5717706e-06 1.5443757e-06 -408.19456 0 940600 -408.19456 -408.19456 4.8220072e-08 3.1888048e-08 6.1968392e-08 5.0803776e-08 -408.19456 0 940608 -408.19456 -408.19456 -6.9332713e-09 -6.9926594e-09 -5.3553464e-09 -8.4518082e-09 -408.19456 0 Loop time of 30.916 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 = -408.194376078 -408.194555643 -408.194555643 Force two-norm initial, final = 0.247815 1.79164e-11 Force max component initial, final = 0.221368 7.20476e-12 Final line search alpha, max atom move = 1 7.20476e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29 | 29 | 29 | 0.0 | 93.80 Neigh | 0.38521 | 0.38521 | 0.38521 | 0.0 | 1.25 Comm | 0.48481 | 0.48481 | 0.48481 | 0.0 | 1.57 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.06 Other | | 1.028 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71210 Ave neighs/atom = 613.879 Neighbor list builds = 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 : 940608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940608 -408.24644 -408.24644 -104.14955 201.63548 23.486893 -537.57103 -408.24644 0 940700 -408.24714 -408.24714 -30.183006 -4.7547278 -13.432729 -72.361561 -408.24714 0 940800 -408.24715 -408.24715 -0.15832318 2.8303776 1.9189843 -5.2243314 -408.24715 0 940900 -408.24716 -408.24716 -0.2431022 -1.2384704 0.26818916 0.24097462 -408.24716 0 941000 -408.24716 -408.24716 0.12992005 0.38159908 -0.39829518 0.40645625 -408.24716 0 941100 -408.24716 -408.24716 0.0043196874 0.0099863391 0.057750046 -0.054777323 -408.24716 0 941200 -408.24716 -408.24716 -0.0093998441 -0.0085341346 -0.0076703534 -0.011995044 -408.24716 0 941268 -408.24716 -408.24716 -0.003865631 -0.004076381 -0.0023539507 -0.0051665613 -408.24716 0 Loop time of 30.5916 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 = -408.246435301 -408.247156205 -408.247156205 Force two-norm initial, final = 0.509594 6.02628e-06 Force max component initial, final = 0.458221 4.4041e-06 Final line search alpha, max atom move = 1 4.4041e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.209 | 28.209 | 28.209 | 0.0 | 92.21 Neigh | 0.71347 | 0.71347 | 0.71347 | 0.0 | 2.33 Comm | 0.40073 | 0.40073 | 0.40073 | 0.0 | 1.31 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.07 Modify | 0.042236 | 0.042236 | 0.042236 | 0.0 | 0.14 Other | | 1.205 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 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 : 941268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941268 -408.32475 -408.32475 -157.03444 291.16806 37.990015 -800.26139 -408.32475 0 941300 -408.32618 -408.32618 -8.378926 -62.109345 17.962701 19.009866 -408.32618 0 941400 -408.32635 -408.32635 -12.819698 -12.453415 0.81623214 -26.821912 -408.32635 0 941500 -408.32636 -408.32636 0.6131559 -0.60186691 0.88979411 1.5515405 -408.32636 0 941600 -408.32636 -408.32636 0.63352218 0.68687428 1.3623809 -0.14868862 -408.32636 0 941700 -408.32636 -408.32636 0.0064621833 0.026929206 -0.010435049 0.0028923928 -408.32636 0 941800 -408.32636 -408.32636 0.00069769582 -0.01169971 -0.0037809915 0.017573789 -408.32636 0 941900 -408.32636 -408.32636 1.0279464e-06 -2.0060643e-06 -7.2643402e-06 1.2354244e-05 -408.32636 0 941996 -408.32636 -408.32636 5.3268825e-07 -7.2850338e-07 -5.7604962e-07 2.9026177e-06 -408.32636 0 Loop time of 33.9964 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 = -408.324751928 -408.326357729 -408.326357729 Force two-norm initial, final = 0.755958 2.6095e-09 Force max component initial, final = 0.682062 2.47404e-09 Final line search alpha, max atom move = 1 2.47404e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.246 | 31.246 | 31.246 | 0.0 | 91.91 Neigh | 0.96935 | 0.96935 | 0.96935 | 0.0 | 2.85 Comm | 0.69741 | 0.69741 | 0.69741 | 0.0 | 2.05 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.022367 | 0.022367 | 0.022367 | 0.0 | 0.07 Other | | 1.061 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 80 Dangerous builds = 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 : 941996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941996 -408.42827 -408.42827 -202.90933 375.20669 56.846204 -1040.7809 -408.42827 0 942000 -408.43001 -408.43001 466.43311 528.3706 596.41707 274.51164 -408.43001 0 942100 -408.43101 -408.43101 9.9937521 13.756312 17.639564 -1.4146198 -408.43101 0 942200 -408.43104 -408.43104 0.025816255 3.0208084 -1.9367212 -1.0066385 -408.43104 0 942300 -408.43104 -408.43104 0.6384246 1.8801779 -2.0351004 2.0701963 -408.43104 0 942400 -408.43104 -408.43104 0.18061156 -0.24782951 0.76966155 0.020002634 -408.43104 0 942500 -408.43104 -408.43104 -0.060231403 -0.1325743 0.051146788 -0.099266697 -408.43104 0 942600 -408.43104 -408.43104 -0.0010544164 0.0098667225 0.029542336 -0.042572308 -408.43104 0 942700 -408.43104 -408.43104 -0.0018109938 -0.0020118563 0.0037459585 -0.0071670836 -408.43104 0 942800 -408.43104 -408.43104 6.868128e-07 8.065032e-07 5.4678091e-07 7.071543e-07 -408.43104 0 942803 -408.43104 -408.43104 1.0230411e-07 -1.2876367e-07 -1.8407669e-07 6.197527e-07 -408.43104 0 Loop time of 37.5562 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.428270554 -408.431036646 -408.431036646 Force two-norm initial, final = 0.982661 1.03966e-09 Force max component initial, final = 0.886912 5.28173e-10 Final line search alpha, max atom move = 1 5.28173e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.585 | 34.585 | 34.585 | 0.0 | 92.09 Neigh | 1.0395 | 1.0395 | 1.0395 | 0.0 | 2.77 Comm | 0.5388 | 0.5388 | 0.5388 | 0.0 | 1.43 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.034556 | 0.034556 | 0.034556 | 0.0 | 0.09 Other | | 1.358 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 942803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942803 -408.55528 -408.55528 -251.79386 430.47845 77.595805 -1263.4558 -408.55528 0 942900 -408.55932 -408.55932 27.273538 62.94123 31.282645 -12.403262 -408.55932 0 943000 -408.55941 -408.55941 1.0486952 1.5647396 1.2001739 0.38117205 -408.55941 0 943100 -408.55941 -408.55941 1.7600794 2.6654549 1.8416426 0.77314081 -408.55941 0 943200 -408.55941 -408.55941 0.045628578 -0.046982887 -0.1038603 0.28772892 -408.55941 0 943300 -408.55941 -408.55941 -0.020710583 -0.0091639726 -0.056749604 0.0037818278 -408.55941 0 943400 -408.55941 -408.55941 0.081555077 0.040679234 0.04306015 0.16092585 -408.55941 0 943500 -408.55941 -408.55941 -0.0084811782 -0.023669997 0.01607668 -0.017850218 -408.55941 0 943526 -408.55941 -408.55941 -0.0028926739 0.014840812 0.013490517 -0.03700935 -408.55941 0 Loop time of 33.8793 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 = -408.555275097 -408.559407257 -408.559407257 Force two-norm initial, final = 1.18634 3.59894e-05 Force max component initial, final = 1.07644 3.15347e-05 Final line search alpha, max atom move = 1 3.15347e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.256 | 31.256 | 31.256 | 0.0 | 92.26 Neigh | 1.0668 | 1.0668 | 1.0668 | 0.0 | 3.15 Comm | 0.37928 | 0.37928 | 0.37928 | 0.0 | 1.12 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0019255 | 0.0019255 | 0.0019255 | 0.0 | 0.01 Other | | 1.175 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943526 -408.70331 -408.70331 -287.18704 478.14289 104.8983 -1444.6023 -408.70331 0 943600 -408.70861 -408.70861 37.303935 93.726448 -30.659799 48.845157 -408.70861 0 943700 -408.70885 -408.70885 -19.097319 -12.079263 -31.116967 -14.095726 -408.70885 0 943800 -408.70885 -408.70885 2.0870028 1.2458801 3.2793594 1.7357689 -408.70885 0 943900 -408.70885 -408.70885 0.070020768 0.012135701 0.30590932 -0.10798272 -408.70885 0 944000 -408.70885 -408.70885 0.0053835945 0.01163693 0.010356823 -0.005842969 -408.70885 0 944100 -408.70885 -408.70885 0.0041880202 0.0047375847 0.0045682536 0.0032582225 -408.70885 0 944157 -408.70885 -408.70885 0.00036797973 -0.0015689129 0.0043316697 -0.0016588176 -408.70885 0 Loop time of 29.9297 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.703310148 -408.708850687 -408.708850687 Force two-norm initial, final = 1.35415 4.44604e-06 Force max component initial, final = 1.23046 3.68874e-06 Final line search alpha, max atom move = 1 3.68874e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.156 | 27.156 | 27.156 | 0.0 | 90.73 Neigh | 1.1656 | 1.1656 | 1.1656 | 0.0 | 3.89 Comm | 0.54362 | 0.54362 | 0.54362 | 0.0 | 1.82 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.062 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 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 : 944157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944157 -408.86875 -408.86875 -315.09651 497.84982 139.21324 -1582.3526 -408.86875 0 944200 -408.87502 -408.87502 49.143041 119.04899 7.4448703 20.935261 -408.87502 0 944300 -408.87557 -408.87557 -6.4335972 -4.6497415 6.2321668 -20.883217 -408.87557 0 944400 -408.87558 -408.87558 -0.029058319 -1.2332159 -2.7269238 3.8729647 -408.87558 0 944500 -408.87558 -408.87558 -0.37239271 0.27726914 -4.2128362 2.8183889 -408.87558 0 944600 -408.87558 -408.87558 -0.2269943 -0.37313906 -0.1965363 -0.11130753 -408.87558 0 944700 -408.87558 -408.87558 0.019206604 -0.077192415 0.12061404 0.014198194 -408.87558 0 944763 -408.87558 -408.87558 -0.007240904 -0.012448314 -0.0053960144 -0.0038783839 -408.87558 0 Loop time of 28.678 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 = -408.86874849 -408.8755837 -408.8755837 Force two-norm initial, final = 1.47899 1.64789e-05 Force max component initial, final = 1.3474 1.05942e-05 Final line search alpha, max atom move = 1 1.05942e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.046 | 26.046 | 26.046 | 0.0 | 90.82 Neigh | 1.2102 | 1.2102 | 1.2102 | 0.0 | 4.22 Comm | 0.39362 | 0.39362 | 0.39362 | 0.0 | 1.37 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 1.026 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 944763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944763 -409.04664 -409.04664 -334.18278 485.56616 181.91989 -1670.0344 -409.04664 0 944800 -409.05373 -409.05373 28.726574 -24.988545 144.70671 -33.538448 -409.05373 0 944900 -409.0544 -409.0544 -35.481038 -70.050325 5.6259743 -42.018763 -409.0544 0 945000 -409.05446 -409.05446 -1.5119754 0.13902459 2.0634104 -6.7383613 -409.05446 0 945100 -409.05446 -409.05446 -1.7817605 -5.1449437 2.2792046 -2.4795424 -409.05446 0 945200 -409.05446 -409.05446 -0.098081257 -0.21555161 -0.11085967 0.032167511 -409.05446 0 945239 -409.05446 -409.05446 0.059827003 0.16775869 0.14747688 -0.13575457 -409.05446 0 Loop time of 23.17 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.046641798 -409.054464571 -409.054464571 Force two-norm initial, final = 1.55482 0.000240779 Force max component initial, final = 1.42162 0.000142724 Final line search alpha, max atom move = 1 0.000142724 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.176 | 20.176 | 20.176 | 0.0 | 87.08 Neigh | 1.616 | 1.616 | 1.616 | 0.0 | 6.97 Comm | 0.43298 | 0.43298 | 0.43298 | 0.0 | 1.87 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.01 Other | | 0.9436 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 136 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 : 945239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945239 -409.23054 -409.23054 -341.08314 434.26057 233.39241 -1690.9024 -409.23054 0 945300 -409.2384 -409.2384 17.410419 -15.220455 -45.541807 112.99352 -409.2384 0 945400 -409.2388 -409.2388 -2.5275832 -13.712457 0.10181542 6.0278917 -409.2388 0 945500 -409.23881 -409.23881 -2.2682839 0.75253478 -2.6448122 -4.9125744 -409.23881 0 945600 -409.23881 -409.23881 3.2776423 1.8742803 7.6094396 0.34920706 -409.23881 0 945700 -409.23881 -409.23881 0.32118627 1.4204992 -0.50895735 0.052016933 -409.23881 0 945800 -409.23881 -409.23881 0.05363845 0.0023029864 0.24067022 -0.082057858 -409.23881 0 945900 -409.23881 -409.23881 -0.018626746 0.085237183 -0.087636012 -0.053481411 -409.23881 0 945920 -409.23881 -409.23881 0.012986385 0.12665717 -0.13213036 0.044432346 -409.23881 0 Loop time of 31.84 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.230538205 -409.238807084 -409.238807084 Force two-norm initial, final = 1.56767 0.000172086 Force max component initial, final = 1.43893 0.000112407 Final line search alpha, max atom move = 1 0.000112407 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.988 | 28.988 | 28.988 | 0.0 | 91.04 Neigh | 1.0823 | 1.0823 | 1.0823 | 0.0 | 3.40 Comm | 0.57842 | 0.57842 | 0.57842 | 0.0 | 1.82 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.00 Other | | 1.19 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 945920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945920 -409.41234 -409.41234 -333.3412 344.36801 293.17185 -1637.5635 -409.41234 0 946000 -409.42019 -409.42019 38.007054 62.381163 17.843058 33.796941 -409.42019 0 946100 -409.42034 -409.42034 -5.9684328 -2.1343233 -10.266242 -5.5047336 -409.42034 0 946200 -409.42035 -409.42035 -0.075936893 1.0394299 0.056639834 -1.3238804 -409.42035 0 946300 -409.42035 -409.42035 -0.0059362522 -0.0098726557 -0.044848677 0.036912577 -409.42035 0 946348 -409.42035 -409.42035 -0.10142543 -0.10214298 -0.14226065 -0.059872649 -409.42035 0 Loop time of 20.4523 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 = -409.412343443 -409.420345712 -409.420345712 Force two-norm initial, final = 1.51369 0.000158272 Force max component initial, final = 1.3931 0.000120984 Final line search alpha, max atom move = 1 0.000120984 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.389 | 18.389 | 18.389 | 0.0 | 89.91 Neigh | 0.99668 | 0.99668 | 0.99668 | 0.0 | 4.87 Comm | 0.39326 | 0.39326 | 0.39326 | 0.0 | 1.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.00 Other | | 0.6717 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 946348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946348 -409.58267 -409.58267 -311.29793 215.85938 360.44668 -1510.1999 -409.58267 0 946400 -409.58935 -409.58935 -26.582121 -84.33402 7.1909723 -2.6033143 -409.58935 0 946500 -409.58965 -409.58965 0.54920915 -2.6823177 3.6354385 0.69450666 -409.58965 0 946600 -409.58965 -409.58965 0.027213631 0.17789573 -5.6891482 5.5928934 -409.58965 0 946700 -409.58965 -409.58965 -0.018190839 0.0079129542 -0.034102909 -0.028382562 -409.58965 0 946800 -409.58965 -409.58965 -0.0027526416 -0.0011222662 -0.004349634 -0.0027860248 -409.58965 0 946900 -409.58965 -409.58965 -2.5573142e-05 -1.9909746e-05 -2.7689841e-05 -2.9119839e-05 -409.58965 0 947000 -409.58965 -409.58965 6.6251743e-09 2.5647329e-09 3.8945562e-08 -2.1634773e-08 -409.58965 0 947053 -409.58965 -409.58965 1.4451089e-09 1.4560467e-09 1.9902681e-09 8.8901176e-10 -409.58965 0 Loop time of 33.0991 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 = -409.582674155 -409.58965368 -409.58965368 Force two-norm initial, final = 1.39725 5.00121e-12 Force max component initial, final = 1.28437 1.69205e-12 Final line search alpha, max atom move = 1 1.69205e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.261 | 30.261 | 30.261 | 0.0 | 91.43 Neigh | 0.99633 | 0.99633 | 0.99633 | 0.0 | 3.01 Comm | 0.52357 | 0.52357 | 0.52357 | 0.0 | 1.58 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.00 Other | | 1.316 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 947053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947053 -409.73166 -409.73166 -266.30018 59.84634 434.87269 -1293.6196 -409.73166 0 947100 -409.73667 -409.73667 52.936134 116.21449 -8.7340435 51.327953 -409.73667 0 947200 -409.73696 -409.73696 -0.22260986 -0.3322427 0.70637488 -1.0419618 -409.73696 0 947300 -409.73696 -409.73696 -0.35388586 -1.6102839 0.19468754 0.3539388 -409.73696 0 947400 -409.73696 -409.73696 -0.056275847 -0.27845715 0.27096646 -0.16133684 -409.73696 0 947500 -409.73696 -409.73696 -0.010872706 0.14816149 -0.089710215 -0.091069393 -409.73696 0 947600 -409.73696 -409.73696 0.0018219195 -0.0038663551 0.0014537904 0.0078783233 -409.73696 0 947700 -409.73696 -409.73696 -0.00064161324 -0.0010029222 -0.0012585489 0.00033663139 -409.73696 0 947800 -409.73696 -409.73696 -6.7021397e-07 9.8139995e-06 -1.0436282e-05 -1.3883597e-06 -409.73696 0 947900 -409.73696 -409.73696 3.7811296e-08 3.7613407e-08 7.9123054e-08 -3.3025723e-09 -409.73696 0 947935 -409.73696 -409.73696 1.0429258e-09 4.5967933e-09 -7.9604643e-10 -6.7196943e-10 -409.73696 0 Loop time of 40.6972 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.731663557 -409.736962005 -409.736962005 Force two-norm initial, final = 1.21708 5.51755e-12 Force max component initial, final = 1.09988 3.90717e-12 Final line search alpha, max atom move = 1 3.90717e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.679 | 37.679 | 37.679 | 0.0 | 92.58 Neigh | 0.91555 | 0.91555 | 0.91555 | 0.0 | 2.25 Comm | 0.55607 | 0.55607 | 0.55607 | 0.0 | 1.37 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0020618 | 0.0020618 | 0.0020618 | 0.0 | 0.01 Other | | 1.544 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947935 -409.85024 -409.85024 -218.57653 -138.48365 505.64947 -1022.8954 -409.85024 0 948000 -409.85346 -409.85346 43.659991 -20.129959 16.113589 134.99634 -409.85346 0 948100 -409.85363 -409.85363 -0.43222203 -1.9777381 -0.15755737 0.83862935 -409.85363 0 948200 -409.85363 -409.85363 0.38560516 -0.83827459 -1.0413441 3.0364342 -409.85363 0 948300 -409.85363 -409.85363 0.024117604 -0.7573114 0.632151 0.19751322 -409.85363 0 948400 -409.85363 -409.85363 0.093952017 -0.078394504 -0.25706455 0.6173151 -409.85363 0 948500 -409.85363 -409.85363 0.0099964125 -0.0093234894 0.068656536 -0.029343809 -409.85363 0 948600 -409.85363 -409.85363 0.0089718279 0.026600249 0.011323437 -0.011008203 -409.85363 0 948700 -409.85363 -409.85363 2.1541405e-05 -0.00056745382 0.00061733331 1.4744725e-05 -409.85363 0 948800 -409.85363 -409.85363 -5.5626335e-09 1.9082537e-11 -1.4209012e-09 -1.5286082e-08 -409.85363 0 948836 -409.85363 -409.85363 6.8713767e-09 1.7656139e-08 1.3259625e-08 -1.0301634e-08 -409.85363 0 Loop time of 41.8434 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 = -409.850242055 -409.853630696 -409.853630696 Force two-norm initial, final = 1.01889 2.11969e-11 Force max component initial, final = 0.86951 1.50065e-11 Final line search alpha, max atom move = 1 1.50065e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.724 | 38.724 | 38.724 | 0.0 | 92.55 Neigh | 0.95843 | 0.95843 | 0.95843 | 0.0 | 2.29 Comm | 0.56287 | 0.56287 | 0.56287 | 0.0 | 1.35 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.05 Other | | 1.575 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 948836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948836 -409.93201 -409.93201 -147.98712 -322.22227 570.67987 -692.41897 -409.93201 0 948900 -409.93361 -409.93361 -1.3418239 -20.314243 -5.6316097 21.920381 -409.93361 0 949000 -409.93368 -409.93368 0.86695224 -3.3858438 2.6596746 3.3270259 -409.93368 0 949100 -409.93368 -409.93368 -0.99190261 -3.5415825 3.3297392 -2.7638646 -409.93368 0 949200 -409.93368 -409.93368 -0.027493988 -0.016979457 -0.087893475 0.022390969 -409.93368 0 949300 -409.93368 -409.93368 -0.0006495528 -0.019822175 0.014585149 0.0032883677 -409.93368 0 949400 -409.93368 -409.93368 8.7465434e-06 9.0385339e-06 9.854835e-06 7.3462611e-06 -409.93368 0 949500 -409.93368 -409.93368 -1.3500533e-07 6.1245875e-07 -9.7087936e-07 -4.6595379e-08 -409.93368 0 949532 -409.93368 -409.93368 1.2025349e-08 1.6479922e-08 1.0390376e-08 9.2057485e-09 -409.93368 0 Loop time of 32.4375 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.932005715 -409.93367938 -409.93367938 Force two-norm initial, final = 0.834533 2.31411e-11 Force max component initial, final = 0.588489 1.40069e-11 Final line search alpha, max atom move = 1 1.40069e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.042 | 30.042 | 30.042 | 0.0 | 92.61 Neigh | 0.90295 | 0.90295 | 0.90295 | 0.0 | 2.78 Comm | 0.40279 | 0.40279 | 0.40279 | 0.0 | 1.24 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.00 Other | | 1.088 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 949532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949532 -409.97467 -409.97467 -78.270691 -491.45553 618.52374 -361.88028 -409.97467 0 949600 -409.97525 -409.97525 -14.450305 -42.094305 -2.7349229 1.4783121 -409.97525 0 949700 -409.97526 -409.97526 1.527579 0.63034934 2.9465457 1.005842 -409.97526 0 949800 -409.97526 -409.97526 -1.3989392 -3.0083932 -2.5362431 1.3478187 -409.97526 0 949900 -409.97526 -409.97526 0.011760406 0.02552548 -0.015657224 0.025412962 -409.97526 0 950000 -409.97526 -409.97526 -0.011921218 -0.013750277 -0.0088987554 -0.013114621 -409.97526 0 950100 -409.97526 -409.97526 0.00011548542 -2.4792905e-05 0.00010763595 0.00026361323 -409.97526 0 950200 -409.97526 -409.97526 -1.0703335e-08 -9.7759806e-07 -1.8174714e-06 2.7629595e-06 -409.97526 0 950300 -409.97526 -409.97526 6.7900011e-08 1.0519161e-07 3.7133537e-08 6.1374888e-08 -409.97526 0 950356 -409.97526 -409.97526 -3.0778947e-08 -3.6446408e-08 -3.8666583e-08 -1.722385e-08 -409.97526 0 Loop time of 37.5093 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 = -409.974668334 -409.975257675 -409.975257675 Force two-norm initial, final = 0.746043 6.18208e-11 Force max component initial, final = 0.525626 3.28462e-11 Final line search alpha, max atom move = 1 3.28462e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.082 | 35.082 | 35.082 | 0.0 | 93.53 Neigh | 0.37329 | 0.37329 | 0.37329 | 0.0 | 1.00 Comm | 0.47106 | 0.47106 | 0.47106 | 0.0 | 1.26 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.01 Other | | 1.581 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 950356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950356 -409.98081 -409.98081 -9.1078225 -626.57076 643.78872 -44.54143 -409.98081 0 950400 -409.98102 -409.98102 -7.8655098 -6.6165858 -14.501595 -2.4783483 -409.98102 0 950500 -409.98103 -409.98103 -0.76635109 -0.95533435 -3.5475529 2.2038339 -409.98103 0 950600 -409.98103 -409.98103 0.63879384 2.214633 1.0172044 -1.3154558 -409.98103 0 950700 -409.98103 -409.98103 1.3490944 1.3888084 1.0216625 1.6368123 -409.98103 0 950800 -409.98103 -409.98103 0.11461001 0.19349024 0.024431262 0.12590854 -409.98103 0 950900 -409.98103 -409.98103 0.00010506314 6.4306766e-05 0.0001234317 0.00012745095 -409.98103 0 950911 -409.98103 -409.98103 -9.0961745e-05 -7.400057e-05 -5.7116381e-05 -0.00014176829 -409.98103 0 Loop time of 25.559 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 = -409.980808531 -409.981025914 -409.981025914 Force two-norm initial, final = 0.764814 1.63525e-07 Force max component initial, final = 0.547065 1.2047e-07 Final line search alpha, max atom move = 1 1.2047e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 92.90 Neigh | 0.4272 | 0.4272 | 0.4272 | 0.0 | 1.67 Comm | 0.37587 | 0.37587 | 0.37587 | 0.0 | 1.47 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 1.01 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 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 : 950911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950911 -409.95709 -409.95709 43.064652 -715.75669 638.81637 206.13427 -409.95709 0 951000 -409.95746 -409.95746 1.2290136 2.5034476 0.2854062 0.89818703 -409.95746 0 951100 -409.95746 -409.95746 0.090719965 0.13666308 0.090813554 0.044683263 -409.95746 0 951200 -409.95746 -409.95746 0.052844127 0.27841982 -0.1966093 0.07672186 -409.95746 0 951300 -409.95746 -409.95746 0.0084519692 0.038635567 0.075711296 -0.088990955 -409.95746 0 951400 -409.95746 -409.95746 2.2438981e-05 0.00025418399 0.00042656597 -0.00061343302 -409.95746 0 951500 -409.95746 -409.95746 -3.1799273e-06 -2.8695588e-06 8.4774928e-06 -1.5147716e-05 -409.95746 0 951513 -409.95746 -409.95746 -1.0156913e-07 -1.0944782e-06 -7.227708e-07 1.5125416e-06 -409.95746 0 Loop time of 27.7233 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 = -409.957092854 -409.957456896 -409.957456896 Force two-norm initial, final = 0.836199 1.72147e-09 Force max component initial, final = 0.608216 1.28523e-09 Final line search alpha, max atom move = 1 1.28523e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.899 | 25.899 | 25.899 | 0.0 | 93.42 Neigh | 0.43476 | 0.43476 | 0.43476 | 0.0 | 1.57 Comm | 0.29869 | 0.29869 | 0.29869 | 0.0 | 1.08 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.08 Other | | 1.069 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951513 -409.91257 -409.91257 84.161072 -747.04428 607.83582 391.69167 -409.91257 0 951600 -409.91325 -409.91325 7.3649615 -5.7810864 11.528498 16.347473 -409.91325 0 951700 -409.91326 -409.91326 0.25258313 1.0632726 0.13710372 -0.44262693 -409.91326 0 951800 -409.91326 -409.91326 0.29035407 0.69436075 -0.48704412 0.66374558 -409.91326 0 951900 -409.91326 -409.91326 0.024575858 -0.11915883 0.063735349 0.12915106 -409.91326 0 952000 -409.91326 -409.91326 2.8328217e-05 1.0757904e-05 4.7773005e-05 2.6453743e-05 -409.91326 0 952100 -409.91326 -409.91326 1.5511213e-08 1.3138272e-07 -1.0538982e-07 2.0540741e-08 -409.91326 0 952200 -409.91326 -409.91326 3.8614813e-08 2.4907276e-08 4.7718164e-08 4.3218998e-08 -409.91326 0 952294 -409.91326 -409.91326 1.6170033e-09 3.1764838e-09 7.3182236e-10 9.4270374e-10 -409.91326 0 Loop time of 35.9366 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 = -409.912565922 -409.913259778 -409.913259778 Force two-norm initial, final = 0.89071 4.10489e-12 Force max component initial, final = 0.634822 2.70055e-12 Final line search alpha, max atom move = 1 2.70055e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.715 | 33.715 | 33.715 | 0.0 | 93.82 Neigh | 0.60144 | 0.60144 | 0.60144 | 0.0 | 1.67 Comm | 0.37577 | 0.37577 | 0.37577 | 0.0 | 1.05 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.00 Other | | 1.242 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 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 : 952294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952294 -409.85689 -409.85689 108.54587 -721.40901 552.44759 494.59902 -409.85689 0 952300 -409.85756 -409.85756 37.956444 41.152314 32.515981 40.201037 -409.85756 0 952400 -409.85782 -409.85782 -2.5102057 -1.3263175 -4.1028604 -2.1014391 -409.85782 0 952500 -409.85782 -409.85782 0.098719009 -1.1226934 0.23950334 1.1793471 -409.85782 0 952600 -409.85782 -409.85782 0.16839115 0.030127962 0.18362352 0.29142197 -409.85782 0 952637 -409.85782 -409.85782 -0.0081510143 -0.019414485 -0.013633076 0.008594518 -409.85782 0 Loop time of 15.9275 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 = -409.8568927 -409.857823365 -409.857823365 Force two-norm initial, final = 0.890439 4.79627e-05 Force max component initial, final = 0.613075 1.65065e-05 Final line search alpha, max atom move = 1 1.65065e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.841 | 14.841 | 14.841 | 0.0 | 93.18 Neigh | 0.33507 | 0.33507 | 0.33507 | 0.0 | 2.10 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 1.12 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.01 Other | | 0.5728 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 Neighbor list builds = 31 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 : 952637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952637 -409.79898 -409.79898 112.41781 -655.00978 475.28681 516.9764 -409.79898 0 952700 -409.7999 -409.7999 -3.3524533 2.3993823 -8.6495754 -3.8071669 -409.7999 0 952800 -409.79993 -409.79993 2.1272385 2.6467645 0.20969937 3.5252517 -409.79993 0 952900 -409.79993 -409.79993 -0.050777558 -0.078004403 -0.028640323 -0.045687947 -409.79993 0 953000 -409.79993 -409.79993 5.5640019e-05 -0.00033723936 -0.000245058 0.00074921742 -409.79993 0 953100 -409.79993 -409.79993 -6.2540169e-08 1.7787467e-07 5.3316305e-07 -8.9865823e-07 -409.79993 0 953200 -409.79993 -409.79993 -2.0280718e-08 4.1467873e-08 2.3422933e-09 -1.0465232e-07 -409.79993 0 953238 -409.79993 -409.79993 1.0369272e-09 -6.54157e-10 2.0507839e-09 1.7141546e-09 -409.79993 0 Loop time of 27.7411 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798977604 -409.79992547 -409.79992547 Force two-norm initial, final = 0.829336 5.52321e-12 Force max component initial, final = 0.556691 1.89264e-12 Final line search alpha, max atom move = 1 1.89264e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.968 | 25.968 | 25.968 | 0.0 | 93.61 Neigh | 0.3992 | 0.3992 | 0.3992 | 0.0 | 1.44 Comm | 0.3596 | 0.3596 | 0.3596 | 0.0 | 1.30 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 1.012 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953238 -409.74625 -409.74625 106.88432 -543.26527 384.48276 479.43547 -409.74625 0 953300 -409.747 -409.747 -1.7796767 4.8195159 -3.4318924 -6.7266537 -409.747 0 953400 -409.74702 -409.74702 0.55642674 1.5458086 0.10226797 0.021203623 -409.74702 0 953500 -409.74702 -409.74702 0.58720553 0.95429148 -0.25253997 1.0598651 -409.74702 0 953600 -409.74702 -409.74702 0.12670651 0.22951076 -0.24065513 0.39126391 -409.74702 0 953700 -409.74702 -409.74702 -0.00031247363 -0.00016906121 -0.00024710145 -0.00052125823 -409.74702 0 953800 -409.74702 -409.74702 -2.0260341e-06 -1.3383974e-06 -2.8523369e-06 -1.887368e-06 -409.74702 0 953900 -409.74702 -409.74702 -4.9528631e-09 -3.2531546e-08 6.7953873e-08 -5.0280916e-08 -409.74702 0 953972 -409.74702 -409.74702 4.0677885e-09 1.2155784e-08 9.4164787e-10 -8.9406648e-10 -409.74702 0 Loop time of 33.7678 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 = -409.746247536 -409.747017063 -409.747017063 Force two-norm initial, final = 0.710074 1.30925e-11 Force max component initial, final = 0.461758 1.03356e-11 Final line search alpha, max atom move = 1 1.03356e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.554 | 31.554 | 31.554 | 0.0 | 93.44 Neigh | 0.56331 | 0.56331 | 0.56331 | 0.0 | 1.67 Comm | 0.52981 | 0.52981 | 0.52981 | 0.0 | 1.57 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.00 Other | | 1.119 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 953972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953972 -409.70432 -409.70432 80.931529 -411.52907 277.72856 376.5951 -409.70432 0 954000 -409.70475 -409.70475 -26.07125 -18.497416 -69.223557 9.507223 -409.70475 0 954100 -409.70479 -409.70479 1.9433126 3.0440322 3.9585931 -1.1726875 -409.70479 0 954200 -409.7048 -409.7048 0.95715144 2.5015375 -0.84118006 1.2110969 -409.7048 0 954300 -409.7048 -409.7048 0.80381112 -0.042103888 -0.43028521 2.8838224 -409.7048 0 954400 -409.7048 -409.7048 0.15757745 -0.079958129 0.41312044 0.13957003 -409.7048 0 954500 -409.7048 -409.7048 0.12973278 0.031035897 0.49407656 -0.13591413 -409.7048 0 954600 -409.7048 -409.7048 0.029773972 0.12098568 -0.014065382 -0.017598379 -409.7048 0 954700 -409.7048 -409.7048 -0.0017685105 -0.0015930121 0.00099286856 -0.0047053881 -409.7048 0 954800 -409.7048 -409.7048 -0.00019235601 0.00063940191 -0.0011220043 -9.4465624e-05 -409.7048 0 954900 -409.7048 -409.7048 -1.5898392e-06 -2.0479698e-06 -9.6740921e-07 -1.7541385e-06 -409.7048 0 954988 -409.7048 -409.7048 -7.2320992e-09 -8.5661913e-08 -1.794026e-08 8.1905875e-08 -409.7048 0 Loop time of 46.382 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704320115 -409.704797158 -409.704797158 Force two-norm initial, final = 0.540452 1.35561e-10 Force max component initial, final = 0.349815 7.28343e-11 Final line search alpha, max atom move = 1 7.28343e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.689 | 43.689 | 43.689 | 0.0 | 94.19 Neigh | 0.40909 | 0.40909 | 0.40909 | 0.0 | 0.88 Comm | 0.58993 | 0.58993 | 0.58993 | 0.0 | 1.27 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.04 Other | | 1.675 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 954988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954988 -409.6771 -409.6771 56.307122 -257.01933 173.48579 252.4549 -409.6771 0 955000 -409.67727 -409.67727 3.3290174 19.339357 -14.506625 5.1543198 -409.67727 0 955100 -409.67731 -409.67731 -1.0567116 1.2445388 -3.1436648 -1.271009 -409.67731 0 955200 -409.67731 -409.67731 -0.39467567 0.28167203 -1.2521614 -0.21353758 -409.67731 0 955300 -409.67731 -409.67731 0.4303869 0.73994515 0.26451988 0.28669566 -409.67731 0 955400 -409.67731 -409.67731 0.092700891 0.018094964 0.10807031 0.1519374 -409.67731 0 955500 -409.67731 -409.67731 0.00075642422 0.0028821368 -0.0028488211 0.0022359569 -409.67731 0 955600 -409.67731 -409.67731 9.7227796e-05 0.00042589563 0.00014655508 -0.00028076732 -409.67731 0 955669 -409.67731 -409.67731 -8.9775852e-07 2.1632245e-06 -1.991466e-06 -2.8650341e-06 -409.67731 0 Loop time of 30.9691 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.677101474 -409.677307344 -409.677307344 Force two-norm initial, final = 0.34713 4.69777e-09 Force max component initial, final = 0.218489 2.43544e-09 Final line search alpha, max atom move = 1 2.43544e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.136 | 29.136 | 29.136 | 0.0 | 94.08 Neigh | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.62 Comm | 0.4553 | 0.4553 | 0.4553 | 0.0 | 1.47 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.01 Other | | 1.185 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 955669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955669 -409.66688 -409.66688 19.397135 -95.383462 62.90385 90.671015 -409.66688 0 955700 -409.66692 -409.66692 -0.70546337 -3.7958955 0.65740449 1.0221009 -409.66692 0 955800 -409.66692 -409.66692 -0.28836019 -0.63009251 -0.077077771 -0.15791031 -409.66692 0 955900 -409.66692 -409.66692 -0.16867914 -0.44885821 0.52749068 -0.58466988 -409.66692 0 956000 -409.66692 -409.66692 -0.03471753 -0.016972327 0.024677958 -0.11185822 -409.66692 0 956100 -409.66692 -409.66692 0.00030787542 0.00041266913 0.0011055102 -0.00059455311 -409.66692 0 956191 -409.66692 -409.66692 1.4239646e-06 -1.2905937e-06 5.0956958e-06 4.6679184e-07 -409.66692 0 Loop time of 23.6168 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 = -409.666884822 -409.666918567 -409.666918567 Force two-norm initial, final = 0.127302 3.2129e-08 Force max component initial, final = 0.081088 8.16779e-09 Final line search alpha, max atom move = 1 8.16779e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.167 | 22.167 | 22.167 | 0.0 | 93.86 Neigh | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.52 Comm | 0.33144 | 0.33144 | 0.33144 | 0.0 | 1.40 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.01 Other | | 0.9955 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 956191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956191 -409.67447 -409.67447 -13.801299 70.822309 -46.232718 -65.993488 -409.67447 0 956200 -409.67449 -409.67449 -30.747032 -15.949646 -41.138499 -35.15295 -409.67449 0 956300 -409.67449 -409.67449 0.82878816 4.5138716 0.31186499 -2.3393721 -409.67449 0 956400 -409.67449 -409.67449 -0.33930458 -0.97656383 -0.31199231 0.27064241 -409.67449 0 956500 -409.67449 -409.67449 0.52761175 0.24252203 0.61497576 0.72533746 -409.67449 0 956600 -409.67449 -409.67449 0.0082526477 0.012667137 -0.021170701 0.033261507 -409.67449 0 956700 -409.67449 -409.67449 1.958457e-05 -0.00023464844 3.0984126e-05 0.00026241803 -409.67449 0 956800 -409.67449 -409.67449 1.5493733e-06 -3.8541184e-06 1.8745972e-06 6.6276411e-06 -409.67449 0 956895 -409.67449 -409.67449 4.8233426e-08 -5.9255955e-08 1.4384465e-07 6.0111582e-08 -409.67449 0 Loop time of 31.8536 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 = -409.674471367 -409.674492455 -409.674492455 Force two-norm initial, final = 0.0940429 1.44668e-10 Force max component initial, final = 0.0602089 1.22289e-10 Final line search alpha, max atom move = 1 1.22289e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.067 | 30.067 | 30.067 | 0.0 | 94.39 Neigh | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.42 Comm | 0.57897 | 0.57897 | 0.57897 | 0.0 | 1.82 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0016165 | 0.0016165 | 0.0016165 | 0.0 | 0.01 Other | | 1.072 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 956895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956895 -409.69923 -409.69923 -50.334589 232.00368 -158.61493 -224.39252 -409.69923 0 956900 -409.69934 -409.69934 -55.74044 -35.982328 -95.958681 -35.280311 -409.69934 0 957000 -409.69939 -409.69939 -3.5679297 20.324416 -0.091320092 -30.936885 -409.69939 0 957100 -409.6994 -409.6994 -0.031399545 -0.010499373 -0.061891769 -0.021807492 -409.6994 0 957200 -409.6994 -409.6994 0.0001506321 -0.003087258 -0.0056187232 0.0091578776 -409.6994 0 957300 -409.6994 -409.6994 -9.6687109e-06 -2.7750839e-05 -7.6367193e-05 7.51119e-05 -409.6994 0 957400 -409.6994 -409.6994 -1.5597484e-07 1.7515107e-08 1.486986e-07 -6.3413823e-07 -409.6994 0 957466 -409.6994 -409.6994 1.4805499e-08 1.6476873e-08 2.1602772e-09 2.5779346e-08 -409.6994 0 Loop time of 26.3085 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69922751 -409.699397123 -409.699397123 Force two-norm initial, final = 0.312276 3.17196e-11 Force max component initial, final = 0.197233 2.19166e-11 Final line search alpha, max atom move = 1 2.19166e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.583 | 24.583 | 24.583 | 0.0 | 93.44 Neigh | 0.36059 | 0.36059 | 0.36059 | 0.0 | 1.37 Comm | 0.38088 | 0.38088 | 0.38088 | 0.0 | 1.45 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.08 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.9622 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957466 -409.73906 -409.73906 -74.346627 384.62966 -257.96781 -349.70173 -409.73906 0 957500 -409.73945 -409.73945 -3.5869413 -5.3894845 4.067686 -9.4390255 -409.73945 0 957600 -409.73948 -409.73948 0.33899359 -2.8249709 2.1554002 1.6865514 -409.73948 0 957700 -409.73948 -409.73948 0.020015079 0.010556832 0.12096947 -0.071481067 -409.73948 0 957800 -409.73948 -409.73948 -0.0019610082 0.00066959477 -0.0061175077 -0.00043511171 -409.73948 0 957900 -409.73948 -409.73948 -2.6290837e-06 -3.7474561e-06 1.0414351e-05 -1.4554146e-05 -409.73948 0 958000 -409.73948 -409.73948 1.3127099e-08 6.7395319e-08 4.6413679e-09 -3.265539e-08 -409.73948 0 958063 -409.73948 -409.73948 -7.4750779e-09 -7.3331297e-09 -8.7426678e-09 -6.3494361e-09 -409.73948 0 Loop time of 27.5287 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739057603 -409.739481392 -409.739481392 Force two-norm initial, final = 0.503399 1.32849e-11 Force max component initial, final = 0.326972 7.43257e-12 Final line search alpha, max atom move = 1 7.43257e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 93.32 Neigh | 0.40657 | 0.40657 | 0.40657 | 0.0 | 1.48 Comm | 0.33483 | 0.33483 | 0.33483 | 0.0 | 1.22 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.01 Other | | 1.095 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 958063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958063 -409.79022 -409.79022 -94.839365 519.85404 -356.44605 -447.92609 -409.79022 0 958100 -409.7909 -409.7909 6.2952884 11.898358 13.809826 -6.8223196 -409.7909 0 958200 -409.79093 -409.79093 0.30696719 4.3259845 -1.8530635 -1.5520193 -409.79093 0 958300 -409.79093 -409.79093 -0.93482485 -0.035435924 -1.8592459 -0.90979275 -409.79093 0 958400 -409.79093 -409.79093 0.11338379 1.1346059 -0.92081418 0.12635959 -409.79093 0 958500 -409.79093 -409.79093 -0.12867702 -0.17523469 -0.33241177 0.1216154 -409.79093 0 958600 -409.79093 -409.79093 0.03653019 0.050068643 0.019992949 0.039528977 -409.79093 0 958700 -409.79093 -409.79093 -0.00024012715 0.0010814351 -0.00084643721 -0.00095537937 -409.79093 0 958800 -409.79093 -409.79093 -1.3531164e-07 2.7907594e-05 2.4753233e-05 -5.3066762e-05 -409.79093 0 958850 -409.79093 -409.79093 9.6145182e-10 1.36184e-08 -6.4407749e-10 -1.0089967e-08 -409.79093 0 Loop time of 36.2595 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 = -409.790224969 -409.790933063 -409.790933063 Force two-norm initial, final = 0.669594 1.8154e-11 Force max component initial, final = 0.4419 1.15725e-11 Final line search alpha, max atom move = 1 1.15725e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.914 | 33.914 | 33.914 | 0.0 | 93.53 Neigh | 0.5919 | 0.5919 | 0.5919 | 0.0 | 1.63 Comm | 0.57633 | 0.57633 | 0.57633 | 0.0 | 1.59 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.00 Other | | 1.175 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 958850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958850 -409.84737 -409.84737 -106.03632 626.03679 -447.03839 -497.10737 -409.84737 0 958900 -409.84824 -409.84824 3.6274581 -7.4870313 10.951853 7.4175527 -409.84824 0 959000 -409.84827 -409.84827 2.5157884 5.4434577 0.78668741 1.3172202 -409.84827 0 959100 -409.84827 -409.84827 -0.046163122 -0.14911446 1.0521422 -1.0415171 -409.84827 0 959200 -409.84827 -409.84827 -0.085567086 -0.099821558 -0.69368771 0.53680801 -409.84827 0 959289 -409.84827 -409.84827 0.01742467 -0.021943118 0.098027321 -0.023810191 -409.84827 0 Loop time of 20.3384 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 = -409.847369494 -409.84827298 -409.84827298 Force two-norm initial, final = 0.79131 0.000134687 Force max component initial, final = 0.532121 8.33334e-05 Final line search alpha, max atom move = 1 8.33334e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 92.44 Neigh | 0.51861 | 0.51861 | 0.51861 | 0.0 | 2.55 Comm | 0.40063 | 0.40063 | 0.40063 | 0.0 | 1.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.00 Other | | 0.6162 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 959289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959289 -409.90342 -409.90342 -104.30591 698.4912 -526.83048 -484.57845 -409.90342 0 959300 -409.90417 -409.90417 -16.01139 -1.6505839 -30.473092 -15.910493 -409.90417 0 959400 -409.90433 -409.90433 2.0121864 0.84533788 8.4187514 -3.2275302 -409.90433 0 959500 -409.90433 -409.90433 1.1783484 -2.2093036 6.2070721 -0.46272334 -409.90433 0 959600 -409.90433 -409.90433 -0.15888852 1.7532983 -2.7297173 0.49975344 -409.90433 0 959700 -409.90434 -409.90434 0.84173906 0.88384987 1.2359566 0.40541074 -409.90434 0 959800 -409.90434 -409.90434 -0.0095802824 -0.033756855 0.091533363 -0.086517356 -409.90434 0 959900 -409.90434 -409.90434 -0.034690364 0.0068666743 -0.010756713 -0.10018105 -409.90434 0 960000 -409.90434 -409.90434 8.5235984e-05 -0.00051443943 8.6806417e-05 0.00068334096 -409.90434 0 960100 -409.90434 -409.90434 -8.5650366e-07 -3.657852e-06 -5.0701535e-06 6.1584945e-06 -409.90434 0 960200 -409.90434 -409.90434 -1.4733953e-08 -2.633357e-09 -1.4648728e-08 -2.6919774e-08 -409.90434 0 960285 -409.90434 -409.90434 -2.1295111e-10 8.6359034e-09 1.9935437e-10 -9.4741111e-09 -409.90434 0 Loop time of 46.53 on 1 procs for 996 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 = -409.903417059 -409.904335268 -409.904335268 Force two-norm initial, final = 0.861253 1.20048e-11 Force max component initial, final = 0.593657 8.05294e-12 Final line search alpha, max atom move = 1 8.05294e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.917 | 43.917 | 43.917 | 0.0 | 94.38 Neigh | 0.47123 | 0.47123 | 0.47123 | 0.0 | 1.01 Comm | 0.50685 | 0.50685 | 0.50685 | 0.0 | 1.09 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0026097 | 0.0026097 | 0.0026097 | 0.0 | 0.01 Other | | 1.632 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 960285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960285 -409.94978 -409.94978 -84.966257 730.40945 -587.7609 -397.54732 -409.94978 0 960300 -409.95041 -409.95041 -5.175914 105.21667 -97.74228 -23.00213 -409.95041 0 960400 -409.9505 -409.9505 -0.96174526 2.7676506 -4.3659911 -1.2868952 -409.9505 0 960500 -409.9505 -409.9505 -1.3187289 1.0220973 -3.5415413 -1.4367425 -409.9505 0 960600 -409.9505 -409.9505 -0.175361 0.097548917 -0.32205668 -0.30157524 -409.9505 0 960700 -409.9505 -409.9505 6.0849738e-05 0.001365062 0.0062455278 -0.0074280407 -409.9505 0 960800 -409.9505 -409.9505 1.0865698e-09 3.2616582e-08 -5.9381947e-09 -2.3418678e-08 -409.9505 0 960867 -409.9505 -409.9505 -4.6561816e-08 -9.194313e-08 3.5767336e-08 -8.3509654e-08 -409.9505 0 Loop time of 27.0142 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 = -409.949783534 -409.950500633 -409.950500633 Force two-norm initial, final = 0.872999 1.15972e-10 Force max component initial, final = 0.620736 7.81016e-11 Final line search alpha, max atom move = 1 7.81016e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.13 | 25.13 | 25.13 | 0.0 | 93.03 Neigh | 0.58742 | 0.58742 | 0.58742 | 0.0 | 2.17 Comm | 0.38453 | 0.38453 | 0.38453 | 0.0 | 1.42 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.01 Other | | 0.9099 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 960867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960867 -409.97705 -409.97705 -47.649501 712.51289 -625.88064 -229.58076 -409.97705 0 960900 -409.97743 -409.97743 16.719601 46.186673 8.9503406 -4.9782118 -409.97743 0 961000 -409.97745 -409.97745 -2.3478472 -4.3363501 -2.1790662 -0.52812541 -409.97745 0 961100 -409.97745 -409.97745 -1.9671614 -3.3514055 -2.6746444 0.12456562 -409.97745 0 961200 -409.97745 -409.97745 0.077881573 0.18977313 0.55740077 -0.51352918 -409.97745 0 961300 -409.97745 -409.97745 0.058439947 0.3400742 -0.11284196 -0.051912401 -409.97745 0 961400 -409.97745 -409.97745 0.00033967628 0.0027055523 -8.7682133e-05 -0.0015988413 -409.97745 0 961424 -409.97745 -409.97745 0.0012280557 0.00061790048 0.0016769474 0.0013893192 -409.97745 0 Loop time of 25.751 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 = -409.977050159 -409.977448042 -409.977448042 Force two-norm initial, final = 0.832058 1.96138e-06 Force max component initial, final = 0.605488 1.4255e-06 Final line search alpha, max atom move = 1 1.4255e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.812 | 23.812 | 23.812 | 0.0 | 92.47 Neigh | 0.55055 | 0.55055 | 0.55055 | 0.0 | 2.14 Comm | 0.3524 | 0.3524 | 0.3524 | 0.0 | 1.37 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.08 Other | | 1.014 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961424 -409.97605 -409.97605 1.3267856 639.93358 -643.88438 7.9311542 -409.97605 0 961500 -409.97626 -409.97626 -3.4214302 -6.665943 -2.7920525 -0.806295 -409.97626 0 961600 -409.97626 -409.97626 -2.54725 -1.840189 -5.9062145 0.10465354 -409.97626 0 961700 -409.97626 -409.97626 0.16608371 0.39594858 -0.75950415 0.86180669 -409.97626 0 961800 -409.97626 -409.97626 0.018889799 0.044897145 -0.0054115076 0.017183759 -409.97626 0 961900 -409.97626 -409.97626 0.00016149808 -0.00022606089 -0.00011268404 0.00082323916 -409.97626 0 962000 -409.97626 -409.97626 0.00010615254 8.1380291e-06 0.00019331764 0.00011700194 -409.97626 0 962059 -409.97626 -409.97626 -1.8302019e-07 -3.3425808e-07 -5.6266128e-07 3.4785879e-07 -409.97626 0 Loop time of 28.8937 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 = -409.976048192 -409.976261926 -409.976261926 Force two-norm initial, final = 0.771792 1.7795e-09 Force max component initial, final = 0.547149 4.78299e-10 Final line search alpha, max atom move = 1 4.78299e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.312 | 27.312 | 27.312 | 0.0 | 94.52 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.39 Comm | 0.40529 | 0.40529 | 0.40529 | 0.0 | 1.40 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.08 Other | | 1.041 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 962059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962059 -409.93957 -409.93957 69.910707 522.71243 -634.82962 321.84931 -409.93957 0 962100 -409.94005 -409.94005 -7.612786 -2.3734768 -5.6756157 -14.789266 -409.94005 0 962200 -409.94007 -409.94007 0.041573826 0.096252262 -0.59477605 0.62324527 -409.94007 0 962300 -409.94007 -409.94007 0.0987042 0.21239427 0.033229416 0.050488917 -409.94007 0 962400 -409.94007 -409.94007 0.0085364869 0.011140787 0.01276044 0.0017082327 -409.94007 0 962500 -409.94007 -409.94007 -7.929405e-08 -7.3331967e-06 7.7268464e-06 -6.3153189e-07 -409.94007 0 962600 -409.94007 -409.94007 5.3556864e-08 -1.688124e-07 1.0099026e-07 2.2849274e-07 -409.94007 0 962673 -409.94007 -409.94007 -1.0933007e-09 8.2460596e-09 -1.1748363e-08 2.224011e-10 -409.94007 0 Loop time of 28.2735 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 = -409.939565025 -409.940069946 -409.940069946 Force two-norm initial, final = 0.756529 1.31114e-11 Force max component initial, final = 0.539455 9.98723e-12 Final line search alpha, max atom move = 1 9.98723e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.479 | 26.479 | 26.479 | 0.0 | 93.65 Neigh | 0.45238 | 0.45238 | 0.45238 | 0.0 | 1.60 Comm | 0.39379 | 0.39379 | 0.39379 | 0.0 | 1.39 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.01 Other | | 0.9463 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962673 -409.86405 -409.86405 138.93036 353.97954 -600.69256 663.50409 -409.86405 0 962700 -409.86543 -409.86543 34.233189 21.078955 43.904143 37.716468 -409.86543 0 962800 -409.86556 -409.86556 -3.3388227 -7.9793467 -6.7685762 4.7314547 -409.86556 0 962900 -409.86556 -409.86556 2.2414277 4.8710257 0.96750254 0.8857548 -409.86556 0 963000 -409.86556 -409.86556 0.16708039 -0.66728737 1.4591232 -0.2905946 -409.86556 0 963100 -409.86556 -409.86556 -0.017251902 -0.0057168492 0.01175429 -0.057793147 -409.86556 0 963200 -409.86556 -409.86556 0.00035831463 0.0004760037 0.00021983865 0.00037910154 -409.86556 0 963243 -409.86556 -409.86556 -0.0002141838 -1.7729567e-05 -0.0001258127 -0.00049900915 -409.86556 0 Loop time of 26.4097 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 = -409.864050378 -409.865563678 -409.865563678 Force two-norm initial, final = 0.840567 5.78311e-07 Force max component initial, final = 0.56385 4.24005e-07 Final line search alpha, max atom move = 1 4.24005e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.647 | 24.647 | 24.647 | 0.0 | 93.32 Neigh | 0.52293 | 0.52293 | 0.52293 | 0.0 | 1.98 Comm | 0.29264 | 0.29264 | 0.29264 | 0.0 | 1.11 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.017724 | 0.017724 | 0.017724 | 0.0 | 0.07 Other | | 0.9295 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 963243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963243 -409.75072 -409.75072 216.67551 170.34993 -542.68625 1022.3629 -409.75072 0 963300 -409.75388 -409.75388 -12.057662 -9.1350891 -7.2048024 -19.833095 -409.75388 0 963400 -409.75396 -409.75396 -1.1675548 0.21918481 -0.80089342 -2.9209559 -409.75396 0 963500 -409.75396 -409.75396 0.58617633 2.9784269 -0.62943405 -0.59046389 -409.75396 0 963600 -409.75396 -409.75396 -0.10634537 0.1431708 0.55692582 -1.0191327 -409.75396 0 963700 -409.75396 -409.75396 -0.21794252 -0.020450525 -0.53541052 -0.097966515 -409.75396 0 963800 -409.75396 -409.75396 -0.029642985 -0.097174033 -0.042779653 0.051024732 -409.75396 0 963900 -409.75396 -409.75396 -0.012109926 -0.013529749 -0.0070996414 -0.015700387 -409.75396 0 964000 -409.75396 -409.75396 -0.00048365007 0.00078704817 -0.00037169967 -0.0018662987 -409.75396 0 964030 -409.75396 -409.75396 -5.5717877e-06 -5.8552777e-05 0.00011574804 -7.3910625e-05 -409.75396 0 Loop time of 36.5781 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 = -409.750720707 -409.753960557 -409.753960557 Force two-norm initial, final = 1.03647 1.27876e-07 Force max component initial, final = 0.868898 9.84126e-08 Final line search alpha, max atom move = 1 9.84126e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.844 | 33.844 | 33.844 | 0.0 | 92.53 Neigh | 0.78475 | 0.78475 | 0.78475 | 0.0 | 2.15 Comm | 0.6788 | 0.6788 | 0.6788 | 0.0 | 1.86 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 1.267 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 964030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964030 -409.60537 -409.60537 278.53128 -29.977832 -473.97469 1339.5464 -409.60537 0 964100 -409.61053 -409.61053 -2.5830092 12.878993 -41.518829 20.890808 -409.61053 0 964200 -409.61066 -409.61066 3.1571739 -1.145578 3.523075 7.0940249 -409.61066 0 964300 -409.61066 -409.61066 1.4461848 1.7656916 3.6813937 -1.108531 -409.61066 0 964400 -409.61066 -409.61066 -0.37129692 -0.445235 -0.32867539 -0.33998038 -409.61066 0 964500 -409.61067 -409.61067 -0.10634689 -0.027031456 -0.1704331 -0.1215761 -409.61067 0 964600 -409.61067 -409.61067 0.021801194 0.062125864 0.010393887 -0.0071161688 -409.61067 0 964700 -409.61067 -409.61067 0.001516919 0.0012165268 0.0052237574 -0.0018895271 -409.61067 0 964764 -409.61067 -409.61067 -6.7278153e-08 -1.9562114e-05 -2.5155065e-05 4.4515344e-05 -409.61067 0 Loop time of 34.5194 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 = -409.605372781 -409.610665042 -409.610665042 Force two-norm initial, final = 1.26638 1.2452e-07 Force max component initial, final = 1.13865 3.78305e-08 Final line search alpha, max atom move = 1 3.78305e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.549 | 31.549 | 31.549 | 0.0 | 91.39 Neigh | 1.1016 | 1.1016 | 1.1016 | 0.0 | 3.19 Comm | 0.57425 | 0.57425 | 0.57425 | 0.0 | 1.66 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.01844 | 0.01844 | 0.01844 | 0.0 | 0.05 Other | | 1.276 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 964764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964764 -409.43689 -409.43689 327.5603 -206.13595 -399.16054 1587.9774 -409.43689 0 964800 -409.44362 -409.44362 -147.06363 -60.583435 -197.84123 -182.76622 -409.44362 0 964900 -409.44405 -409.44405 -1.3821007 -2.4090251 -1.7953711 0.058093984 -409.44405 0 965000 -409.44405 -409.44405 -1.3111781 -0.317837 0.96287448 -4.5785719 -409.44405 0 965100 -409.44405 -409.44405 -0.56121849 -0.69594973 -0.71977299 -0.26793274 -409.44405 0 965200 -409.44405 -409.44405 -0.096832217 0.011012439 -0.17223259 -0.1292765 -409.44405 0 965228 -409.44405 -409.44405 -0.0010745111 -0.027212824 0.0046859268 0.019303364 -409.44405 0 Loop time of 21.7146 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 = -409.436887668 -409.444049843 -409.444049843 Force two-norm initial, final = 1.47242 3.76279e-05 Force max component initial, final = 1.35011 2.31462e-05 Final line search alpha, max atom move = 1 2.31462e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.95 | 19.95 | 19.95 | 0.0 | 91.87 Neigh | 0.70888 | 0.70888 | 0.70888 | 0.0 | 3.26 Comm | 0.17325 | 0.17325 | 0.17325 | 0.0 | 0.80 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.00 Other | | 0.8813 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 965228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965228 -409.25543 -409.25543 356.43421 -355.16913 -325.51992 1749.9917 -409.25543 0 965300 -409.26372 -409.26372 79.899242 102.84783 15.714542 121.13536 -409.26372 0 965400 -409.26382 -409.26382 -0.66808632 -0.69790968 -0.35108097 -0.95526832 -409.26382 0 965500 -409.26383 -409.26383 -1.2942573 -1.2992094 0.30074979 -2.8843122 -409.26383 0 965600 -409.26383 -409.26383 -0.1340683 -0.3979809 0.11548321 -0.11970722 -409.26383 0 965622 -409.26383 -409.26383 -0.048114391 -0.018714803 -0.040437181 -0.08519119 -409.26383 0 Loop time of 19.4541 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.255433232 -409.263826388 -409.263826388 Force two-norm initial, final = 1.61878 0.000101786 Force max component initial, final = 1.48825 7.24312e-05 Final line search alpha, max atom move = 1 7.24312e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.838 | 16.838 | 16.838 | 0.0 | 86.55 Neigh | 1.4826 | 1.4826 | 1.4826 | 0.0 | 7.62 Comm | 0.40772 | 0.40772 | 0.40772 | 0.0 | 2.10 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.7244 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 965622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965622 -409.07072 -409.07072 368.32533 -459.8732 -259.70797 1824.5572 -409.07072 0 965700 -409.07933 -409.07933 -74.191772 -137.75608 -105.50311 20.683877 -409.07933 0 965800 -409.07953 -409.07953 8.8994339 -2.6602424 12.613094 16.74545 -409.07953 0 965900 -409.07953 -409.07953 2.4322119 3.3167102 4.0460337 -0.066108091 -409.07953 0 966000 -409.07953 -409.07953 -0.14762549 -0.085821806 0.23461239 -0.59166706 -409.07953 0 966100 -409.07953 -409.07953 -0.20184721 -0.19397384 -0.37601765 -0.035550155 -409.07953 0 966200 -409.07953 -409.07953 -0.0067457026 -0.00023839556 -0.0078705521 -0.01212816 -409.07953 0 966300 -409.07953 -409.07953 0.0002123246 0.0013473229 0.00089502657 -0.0016053757 -409.07953 0 966400 -409.07953 -409.07953 4.8923101e-06 3.0474428e-06 6.7422562e-06 4.8872312e-06 -409.07953 0 966424 -409.07953 -409.07953 1.6583499e-07 -6.3477561e-07 9.4511167e-07 1.871689e-07 -409.07953 0 Loop time of 38.3938 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 = -409.070723969 -409.079534336 -409.079534336 Force two-norm initial, final = 1.69214 1.02194e-09 Force max component initial, final = 1.55212 8.04232e-10 Final line search alpha, max atom move = 1 8.04232e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.538 | 34.538 | 34.538 | 0.0 | 89.96 Neigh | 1.7298 | 1.7298 | 1.7298 | 0.0 | 4.51 Comm | 0.69201 | 0.69201 | 0.69201 | 0.0 | 1.80 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.05 Modify | 0.0025699 | 0.0025699 | 0.0025699 | 0.0 | 0.01 Other | | 1.41 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966424 -408.89122 -408.89122 360.18116 -521.71057 -204.71715 1806.9712 -408.89122 0 966500 -408.89952 -408.89952 91.015847 177.38631 89.061399 6.5998363 -408.89952 0 966600 -408.89963 -408.89963 1.4312603 3.7834061 -0.38136229 0.89173719 -408.89963 0 966700 -408.89963 -408.89963 -1.7693587 -3.0570335 -0.039564604 -2.2114778 -408.89963 0 966800 -408.89963 -408.89963 -0.0023285314 -0.013852391 -0.00085458373 0.0077213805 -408.89963 0 966900 -408.89963 -408.89963 -4.1299484e-05 -0.00021700355 0.00017524191 -8.213681e-05 -408.89963 0 967000 -408.89963 -408.89963 -2.6584357e-09 1.6385585e-07 -2.9524627e-07 1.2341512e-07 -408.89963 0 967100 -408.89963 -408.89963 3.5848797e-09 3.9503513e-09 5.3855965e-09 1.4186912e-09 -408.89963 0 967148 -408.89963 -408.89963 -7.3431474e-09 4.834518e-09 -9.6005623e-09 -1.7263398e-08 -408.89963 0 Loop time of 33.7223 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 = -408.891220503 -408.899633503 -408.899633503 Force two-norm initial, final = 1.68369 1.74522e-11 Force max component initial, final = 1.53764 1.46872e-11 Final line search alpha, max atom move = 1 1.46872e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.999 | 30.999 | 30.999 | 0.0 | 91.92 Neigh | 0.87754 | 0.87754 | 0.87754 | 0.0 | 2.60 Comm | 0.47568 | 0.47568 | 0.47568 | 0.0 | 1.41 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.368 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 967148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967148 -408.9217 -408.9217 -41.592858 3.2983773 87.814561 -215.89151 -408.9217 0 967200 -408.92181 -408.92181 -0.92275842 7.3188028 -13.084431 2.997353 -408.92181 0 967300 -408.92182 -408.92182 1.4041 -0.12502861 2.1910604 2.1462683 -408.92182 0 967400 -408.92182 -408.92182 -0.0023882196 -0.31102464 0.29183907 0.012020909 -408.92182 0 967500 -408.92182 -408.92182 0.064382556 -0.25135752 0.28417633 0.16032886 -408.92182 0 967600 -408.92182 -408.92182 0.0061461423 -0.037539182 0.041472949 0.01450466 -408.92182 0 967700 -408.92182 -408.92182 0.00035284734 0.00075078321 0.00064523764 -0.00033747882 -408.92182 0 967800 -408.92182 -408.92182 -2.3772019e-05 -0.00011664809 6.3283096e-06 3.9003723e-05 -408.92182 0 967841 -408.92182 -408.92182 1.7387064e-06 -6.2127535e-06 8.9880375e-06 2.4408351e-06 -408.92182 0 Loop time of 31.8711 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.92169824 -408.92182236 -408.92182236 Force two-norm initial, final = 0.206737 1.10069e-08 Force max component initial, final = 0.183771 7.65027e-09 Final line search alpha, max atom move = 1 7.65027e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.801 | 29.801 | 29.801 | 0.0 | 93.51 Neigh | 0.52271 | 0.52271 | 0.52271 | 0.0 | 1.64 Comm | 0.33872 | 0.33872 | 0.33872 | 0.0 | 1.06 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.018118 | 0.018118 | 0.018118 | 0.0 | 0.06 Other | | 1.19 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967841 -408.74792 -408.74792 335.65289 -542.16677 -144.70516 1693.8306 -408.74792 0 967900 -408.75499 -408.75499 9.2081765 5.4983734 11.514648 10.611508 -408.75499 0 968000 -408.75515 -408.75515 -2.8051428 -3.5450912 -0.8018319 -4.0685054 -408.75515 0 968100 -408.75515 -408.75515 1.7131435 -2.3496969 4.4016446 3.0874829 -408.75515 0 968200 -408.75515 -408.75515 -1.6940935 -1.2158669 -1.5925917 -2.2738221 -408.75515 0 968300 -408.75515 -408.75515 -0.1085859 -0.16424665 -0.30679829 0.14528724 -408.75515 0 968400 -408.75515 -408.75515 0.00061720806 0.00034849216 -0.00018855485 0.0016916869 -408.75515 0 968500 -408.75515 -408.75515 2.9528567e-07 -7.2271395e-06 -7.2455462e-06 1.5358543e-05 -408.75515 0 968596 -408.75515 -408.75515 -4.2066163e-06 -5.0588679e-06 -3.7222061e-06 -3.8387748e-06 -408.75515 0 Loop time of 35.1259 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 = -408.747918244 -408.755154624 -408.755154624 Force two-norm initial, final = 1.58632 6.33272e-09 Force max component initial, final = 1.44177 4.30838e-09 Final line search alpha, max atom move = 1 4.30838e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.516 | 32.516 | 32.516 | 0.0 | 92.57 Neigh | 0.91496 | 0.91496 | 0.91496 | 0.0 | 2.60 Comm | 0.4595 | 0.4595 | 0.4595 | 0.0 | 1.31 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.06 Other | | 1.212 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968596 -408.59862 -408.59862 306.63037 -523.078 -106.96156 1549.9307 -408.59862 0 968600 -408.60253 -408.60253 332.3756 664.13659 -21.551096 354.54131 -408.60253 0 968700 -408.60453 -408.60453 -11.160646 -5.8583958 -19.274024 -8.3495188 -408.60453 0 968800 -408.60454 -408.60454 -2.2913131 -1.4351203 -3.1851436 -2.2536754 -408.60454 0 968900 -408.60454 -408.60454 0.0052247027 0.0089487281 0.042165125 -0.035439745 -408.60454 0 969000 -408.60454 -408.60454 -0.00079027939 -0.016150778 0.0075127526 0.0062671877 -408.60454 0 969100 -408.60454 -408.60454 -1.7427198e-06 -1.8213606e-06 -1.6452913e-06 -1.7615074e-06 -408.60454 0 969200 -408.60454 -408.60454 4.6220169e-09 -3.2994619e-09 9.237584e-09 7.9279287e-09 -408.60454 0 969213 -408.60454 -408.60454 4.5457312e-09 3.9115104e-09 5.2051451e-09 4.5205382e-09 -408.60454 0 Loop time of 28.8244 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.59861747 -408.604541675 -408.604541675 Force two-norm initial, final = 1.456 9.36232e-12 Force max component initial, final = 1.31968 4.43288e-12 Final line search alpha, max atom move = 1 4.43288e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.389 | 26.389 | 26.389 | 0.0 | 91.55 Neigh | 0.95186 | 0.95186 | 0.95186 | 0.0 | 3.30 Comm | 0.38778 | 0.38778 | 0.38778 | 0.0 | 1.35 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 1.093 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 969213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969213 -408.4696 -408.4696 267.66379 -475.29364 -75.275244 1353.5603 -408.4696 0 969300 -408.47401 -408.47401 -37.179599 -49.931399 -5.589884 -56.017512 -408.47401 0 969400 -408.47406 -408.47406 -0.45539418 0.31058283 -0.34034582 -1.3364196 -408.47406 0 969500 -408.47406 -408.47406 -0.11098684 0.89896806 0.47532631 -1.7072549 -408.47406 0 969600 -408.47406 -408.47406 -0.11334527 0.12918234 -0.060988286 -0.40822988 -408.47406 0 969656 -408.47406 -408.47406 -0.0039996288 -0.029596454 -0.033789994 0.051387562 -408.47406 0 Loop time of 21.0961 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 = -408.469602271 -408.474059482 -408.474059482 Force two-norm initial, final = 1.27508 0.000101563 Force max component initial, final = 1.15282 4.37614e-05 Final line search alpha, max atom move = 1 4.37614e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 89.76 Neigh | 1.0354 | 1.0354 | 1.0354 | 0.0 | 4.91 Comm | 0.3217 | 0.3217 | 0.3217 | 0.0 | 1.52 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.8023 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 86 Dangerous builds = 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 : 969656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969656 -408.36359 -408.36359 217.18642 -407.18128 -56.232492 1114.973 -408.36359 0 969700 -408.3665 -408.3665 -84.457315 -20.151918 -55.381536 -177.83849 -408.3665 0 969800 -408.3666 -408.3666 -3.2016347 -5.0636717 1.3973444 -5.9385767 -408.3666 0 969900 -408.3666 -408.3666 0.40913905 1.296699 -0.54342737 0.47414548 -408.3666 0 970000 -408.3666 -408.3666 -0.13581846 0.076675491 -0.38624033 -0.097890544 -408.3666 0 970100 -408.3666 -408.3666 -0.0023419068 0.004374391 0.0070098131 -0.018409925 -408.3666 0 970200 -408.3666 -408.3666 -5.698009e-05 0.0002857151 -0.0004698143 1.315893e-05 -408.3666 0 970300 -408.3666 -408.3666 -4.4270642e-07 -5.3149679e-05 -7.3942447e-07 5.2560985e-05 -408.3666 0 970400 -408.3666 -408.3666 4.4419317e-09 -2.0861414e-08 4.9328616e-08 -1.5141407e-08 -408.3666 0 970500 -408.3666 -408.3666 -4.8804881e-09 7.448712e-09 1.3508004e-11 -2.2103684e-08 -408.3666 0 970564 -408.3666 -408.3666 -1.0066415e-09 3.3471088e-09 -3.01322e-09 -3.3538132e-09 -408.3666 0 Loop time of 41.6133 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.363589166 -408.366604497 -408.366604497 Force two-norm initial, final = 1.0545 6.37648e-12 Force max component initial, final = 0.949857 2.8569e-12 Final line search alpha, max atom move = 1 2.8569e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.909 | 38.909 | 38.909 | 0.0 | 93.50 Neigh | 0.67231 | 0.67231 | 0.67231 | 0.0 | 1.62 Comm | 0.52822 | 0.52822 | 0.52822 | 0.0 | 1.27 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0023332 | 0.0023332 | 0.0023332 | 0.0 | 0.01 Other | | 1.501 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 58 Dangerous builds = 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 : 970564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970564 -408.28237 -408.28237 168.19038 -319.16821 -38.199803 861.93915 -408.28237 0 970600 -408.28406 -408.28406 -36.594925 -34.781452 -30.313854 -44.689469 -408.28406 0 970700 -408.28416 -408.28416 6.8917967 13.881096 0.16395682 6.6303372 -408.28416 0 970800 -408.28416 -408.28416 4.188901 6.49733 3.4256701 2.643703 -408.28416 0 970900 -408.28416 -408.28416 -0.20417881 -0.29689015 -0.21765999 -0.097986305 -408.28416 0 971000 -408.28416 -408.28416 -9.7527785e-05 -0.0065501317 0.0034784119 0.0027791365 -408.28416 0 971062 -408.28416 -408.28416 0.0003639031 0.00046264004 0.00045489187 0.00017417737 -408.28416 0 Loop time of 23.3589 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.282370318 -408.284156727 -408.284156727 Force two-norm initial, final = 0.815866 6.28137e-07 Force max component initial, final = 0.734451 3.94321e-07 Final line search alpha, max atom move = 1 3.94321e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 91.45 Neigh | 0.86769 | 0.86769 | 0.86769 | 0.0 | 3.71 Comm | 0.41161 | 0.41161 | 0.41161 | 0.0 | 1.76 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.7161 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 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 : 971062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971062 -408.22716 -408.22716 113.04695 -219.99145 -26.264515 585.39682 -408.22716 0 971100 -408.22796 -408.22796 9.7454107 -25.946021 39.318357 15.863896 -408.22796 0 971200 -408.228 -408.228 -0.1032143 -0.15066451 -0.16530282 0.0063244492 -408.228 0 971300 -408.228 -408.228 0.30817059 -0.28454358 0.45976652 0.74928883 -408.228 0 971400 -408.228 -408.228 -0.30801343 -0.58474284 -0.78069762 0.44140016 -408.228 0 971500 -408.228 -408.228 -0.007991247 0.0028793606 0.0035221278 -0.030375229 -408.228 0 971600 -408.228 -408.228 -0.0003032799 -0.00089292583 0.00074217361 -0.0007590875 -408.228 0 971700 -408.228 -408.228 3.9455395e-06 0.00014406092 -3.1992638e-05 -0.00010023167 -408.228 0 971800 -408.228 -408.228 -2.4341476e-05 -2.327849e-05 -2.2708306e-05 -2.7037631e-05 -408.228 0 971898 -408.228 -408.228 -2.2831356e-07 -5.177326e-08 -2.9173565e-07 -3.4143176e-07 -408.228 0 Loop time of 38.3392 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.227163838 -408.227997961 -408.227997961 Force two-norm initial, final = 0.555246 3.87095e-10 Force max component initial, final = 0.498895 2.90968e-10 Final line search alpha, max atom move = 1 2.90968e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.956 | 35.956 | 35.956 | 0.0 | 93.78 Neigh | 0.51197 | 0.51197 | 0.51197 | 0.0 | 1.34 Comm | 0.40984 | 0.40984 | 0.40984 | 0.0 | 1.07 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.01 Other | | 1.459 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971898 -408.19868 -408.19868 55.234961 -117.16327 -15.401823 298.26998 -408.19868 0 971900 -408.19871 -408.19871 70.24879 115.269 81.248323 14.229051 -408.19871 0 972000 -408.19891 -408.19891 -6.1662976 -5.5656744 -1.4755196 -11.457699 -408.19891 0 972100 -408.19892 -408.19892 0.11321188 -0.32393931 1.7938799 -1.1303049 -408.19892 0 972200 -408.19892 -408.19892 0.068187553 -0.015356927 0.17594274 0.043976842 -408.19892 0 972300 -408.19892 -408.19892 0.12105952 0.70123086 0.46673792 -0.80479022 -408.19892 0 972358 -408.19892 -408.19892 -0.0048851572 -0.0052087715 -0.0026973157 -0.0067493844 -408.19892 0 Loop time of 21.254 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 = -408.198684013 -408.198915698 -408.198915698 Force two-norm initial, final = 0.285273 9.09184e-06 Force max component initial, final = 0.254225 5.7526e-06 Final line search alpha, max atom move = 1 5.7526e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.87 | 19.87 | 19.87 | 0.0 | 93.49 Neigh | 0.34171 | 0.34171 | 0.34171 | 0.0 | 1.61 Comm | 0.23164 | 0.23164 | 0.23164 | 0.0 | 1.09 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.08 Other | | 0.7926 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 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 : 972358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972358 -408.19727 -408.19727 4.0642233 -3.6036969 -3.2298677 19.026234 -408.19727 0 972400 -408.19728 -408.19728 -1.3769434 -9.4716879 7.9412029 -2.6003452 -408.19728 0 972500 -408.19728 -408.19728 0.61425301 0.7467314 0.55773486 0.53829279 -408.19728 0 972600 -408.19728 -408.19728 0.10481322 0.006769157 0.25254646 0.055124048 -408.19728 0 972666 -408.19728 -408.19728 -0.019347815 0.00049442972 -0.038906993 -0.019630883 -408.19728 0 Loop time of 14.1048 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.197268824 -408.197284795 -408.197284795 Force two-norm initial, final = 0.0270483 4.87083e-05 Force max component initial, final = 0.0162176 3.31638e-05 Final line search alpha, max atom move = 1 3.31638e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 93.22 Neigh | 0.072918 | 0.072918 | 0.072918 | 0.0 | 0.52 Comm | 0.24542 | 0.24542 | 0.24542 | 0.0 | 1.74 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.01 Other | | 0.6375 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 6 Dangerous builds = 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 : 972666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972666 -408.22293 -408.22293 -50.520034 102.87983 9.062445 -263.50238 -408.22293 0 972700 -408.22309 -408.22309 -10.900988 16.393953 -25.392969 -23.703949 -408.22309 0 972800 -408.22311 -408.22311 0.98815438 -1.3530525 3.3853434 0.93217225 -408.22311 0 972900 -408.22311 -408.22311 -0.93940557 -1.3430394 -0.43209182 -1.0430855 -408.22311 0 973000 -408.22311 -408.22311 -0.10572434 -0.41802295 0.065136357 0.035713563 -408.22311 0 973100 -408.22311 -408.22311 0.0671325 0.043728904 0.1207354 0.036933194 -408.22311 0 973200 -408.22311 -408.22311 0.0063873424 0.0039226531 0.010198979 0.0050403951 -408.22311 0 973300 -408.22311 -408.22311 0.00080379299 -0.00023093153 0.00093005609 0.0017122544 -408.22311 0 973400 -408.22311 -408.22311 1.1507359e-08 -6.5940508e-07 2.5201441e-06 -1.8262169e-06 -408.22311 0 973500 -408.22311 -408.22311 -4.5107774e-08 3.6772592e-08 -2.2521135e-07 5.3115438e-08 -408.22311 0 973592 -408.22311 -408.22311 6.1215686e-09 1.5081146e-08 -1.012842e-08 1.3411981e-08 -408.22311 0 Loop time of 42.6992 on 1 procs for 926 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 = -408.222925233 -408.223111004 -408.223111004 Force two-norm initial, final = 0.251694 2.07776e-11 Force max component initial, final = 0.224606 1.28538e-11 Final line search alpha, max atom move = 1 1.28538e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.991 | 39.991 | 39.991 | 0.0 | 93.66 Neigh | 0.42615 | 0.42615 | 0.42615 | 0.0 | 1.00 Comm | 0.74089 | 0.74089 | 0.74089 | 0.0 | 1.74 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.00 Modify | 0.002939 | 0.002939 | 0.002939 | 0.0 | 0.01 Other | | 1.538 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 38 Dangerous builds = 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 : 973592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973592 -408.27535 -408.27535 -103.5994 206.05621 21.258284 -538.11269 -408.27535 0 973600 -408.27585 -408.27585 -4.7284228 31.099075 55.526579 -100.81092 -408.27585 0 973700 -408.27608 -408.27608 6.088182 -0.61278577 11.259049 7.618283 -408.27608 0 973800 -408.27608 -408.27608 0.2685561 -0.51794186 0.18956524 1.1340449 -408.27608 0 973900 -408.27608 -408.27608 0.042667946 0.2032394 0.17445353 -0.24968909 -408.27608 0 974000 -408.27608 -408.27608 0.0010393706 0.0027509863 0.0058174953 -0.0054503699 -408.27608 0 974072 -408.27608 -408.27608 0.0011006749 0.00070811025 0.001969203 0.00062471151 -408.27608 0 Loop time of 22.3365 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.27535203 -408.276080649 -408.276080649 Force two-norm initial, final = 0.511408 2.51986e-06 Force max component initial, final = 0.458655 1.6783e-06 Final line search alpha, max atom move = 1 1.6783e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.572 | 20.572 | 20.572 | 0.0 | 92.10 Neigh | 0.48747 | 0.48747 | 0.48747 | 0.0 | 2.18 Comm | 0.30874 | 0.30874 | 0.30874 | 0.0 | 1.38 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.9666 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 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 : 974072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974072 -408.35386 -408.35386 -158.22853 294.4482 32.826246 -801.96002 -408.35386 0 974100 -408.35527 -408.35527 44.929545 -20.145531 113.20226 41.73191 -408.35527 0 974200 -408.35547 -408.35547 -1.4236095 -0.32035983 -1.5734103 -2.3770584 -408.35547 0 974300 -408.35547 -408.35547 1.3513834 -0.9927945 5.543422 -0.49647735 -408.35547 0 974400 -408.35547 -408.35547 0.0062707511 -0.0068291168 0.0085576343 0.017083736 -408.35547 0 974500 -408.35547 -408.35547 0.00074321818 -0.00029310366 0.00028857012 0.0022341881 -408.35547 0 974600 -408.35547 -408.35547 2.6667319e-07 -1.3599148e-06 -9.2842893e-07 3.0883634e-06 -408.35547 0 974685 -408.35547 -408.35547 1.717896e-09 -6.0045636e-09 -8.6840959e-09 1.9842348e-08 -408.35547 0 Loop time of 28.6732 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 = -408.353855707 -408.355470999 -408.355470999 Force two-norm initial, final = 0.758065 3.37753e-11 Force max component initial, final = 0.683469 1.69116e-11 Final line search alpha, max atom move = 1 1.69116e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 92.28 Neigh | 0.75444 | 0.75444 | 0.75444 | 0.0 | 2.63 Comm | 0.36276 | 0.36276 | 0.36276 | 0.0 | 1.27 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.01 Other | | 1.095 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974685 -408.45733 -408.45733 -201.31967 380.8396 50.7955 -1035.5941 -408.45733 0 974700 -408.45951 -408.45951 -2.5372119 -148.53726 54.498322 86.427299 -408.45951 0 974800 -408.46007 -408.46007 -32.113619 -42.52062 -11.805573 -42.014664 -408.46007 0 974900 -408.46008 -408.46008 0.94120082 3.370517 0.23890327 -0.78581778 -408.46008 0 975000 -408.46008 -408.46008 0.00051934325 -0.054435518 -0.0042763307 0.060269879 -408.46008 0 975100 -408.46008 -408.46008 -2.4157949e-05 0.007421201 -0.0085278536 0.0010341788 -408.46008 0 975200 -408.46008 -408.46008 -7.1537471e-06 -8.7622652e-06 -8.1566291e-06 -4.5423471e-06 -408.46008 0 975290 -408.46008 -408.46008 -4.9836969e-09 -3.0634234e-08 1.93276e-08 -3.644456e-09 -408.46008 0 Loop time of 28.5061 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 = -408.457328282 -408.460084007 -408.460084007 Force two-norm initial, final = 0.979852 5.0695e-11 Force max component initial, final = 0.882439 2.60946e-11 Final line search alpha, max atom move = 1 2.60946e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.866 | 25.866 | 25.866 | 0.0 | 90.74 Neigh | 1.003 | 1.003 | 1.003 | 0.0 | 3.52 Comm | 0.58356 | 0.58356 | 0.58356 | 0.0 | 2.05 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.018176 | 0.018176 | 0.018176 | 0.0 | 0.06 Other | | 1.035 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 615.224 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975290 -408.58394 -408.58394 -251.34653 434.41254 69.651826 -1258.104 -408.58394 0 975300 -408.58694 -408.58694 124.25618 382.22316 -293.15473 283.70012 -408.58694 0 975400 -408.58798 -408.58798 -14.890306 -29.647525 -13.898383 -1.1250101 -408.58798 0 975500 -408.58805 -408.58805 -7.1612268 -10.567301 -6.1073674 -4.8090118 -408.58805 0 975600 -408.58805 -408.58805 0.97176544 1.3547969 1.4716337 0.088865733 -408.58805 0 975700 -408.58805 -408.58805 0.45443818 0.41306894 0.18799134 0.76225427 -408.58805 0 975800 -408.58805 -408.58805 0.01196689 -0.082549065 0.038788903 0.079660832 -408.58805 0 975829 -408.58805 -408.58805 -0.0039440797 0.0015851613 0.010463574 -0.023880974 -408.58805 0 Loop time of 25.911 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 = -408.583941954 -408.588046994 -408.588046994 Force two-norm initial, final = 1.18248 2.33788e-05 Force max component initial, final = 1.07182 2.03472e-05 Final line search alpha, max atom move = 1 2.03472e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.411 | 23.411 | 23.411 | 0.0 | 90.35 Neigh | 1.2519 | 1.2519 | 1.2519 | 0.0 | 4.83 Comm | 0.36019 | 0.36019 | 0.36019 | 0.0 | 1.39 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.08 Other | | 0.8655 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975829 -408.73112 -408.73112 -285.41399 481.69196 96.025247 -1433.9592 -408.73112 0 975900 -408.73635 -408.73635 -3.7806828 65.746899 -39.893725 -37.195223 -408.73635 0 976000 -408.73659 -408.73659 6.1020198 3.1477431 5.2494949 9.9088212 -408.73659 0 976100 -408.7366 -408.7366 -0.78464243 1.4538929 -0.44048686 -3.3673333 -408.7366 0 976200 -408.7366 -408.7366 0.78631246 1.1188181 0.78940021 0.45071909 -408.7366 0 976300 -408.7366 -408.7366 -0.096390515 -0.16556029 -0.11254307 -0.011068189 -408.7366 0 976400 -408.7366 -408.7366 0.0021784205 -0.014676073 0.0090765426 0.012134792 -408.7366 0 976500 -408.7366 -408.7366 0.00098465419 -0.0048510581 -0.0026639142 0.010468935 -408.7366 0 976600 -408.7366 -408.7366 1.1812427e-05 0.00027300289 -0.00032827093 9.0705318e-05 -408.7366 0 976700 -408.7366 -408.7366 -2.4866928e-07 -3.1945981e-07 -1.76813e-07 -2.4973503e-07 -408.7366 0 976743 -408.7366 -408.7366 1.2829435e-08 3.2082964e-08 8.3187893e-09 -1.9134487e-09 -408.7366 0 Loop time of 42.693 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 = -408.731124831 -408.736598051 -408.736598051 Force two-norm initial, final = 1.34558 3.62492e-11 Force max component initial, final = 1.22133 2.73122e-11 Final line search alpha, max atom move = 1 2.73122e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.118 | 39.118 | 39.118 | 0.0 | 91.63 Neigh | 1.1162 | 1.1162 | 1.1162 | 0.0 | 2.61 Comm | 0.92758 | 0.92758 | 0.92758 | 0.0 | 2.17 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.019042 | 0.019042 | 0.019042 | 0.0 | 0.04 Other | | 1.512 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976743 -408.89507 -408.89507 -310.98645 502.18671 128.93286 -1564.0789 -408.89507 0 976800 -408.90137 -408.90137 39.273711 -3.4599916 156.04767 -34.766543 -408.90137 0 976900 -408.90177 -408.90177 -2.9459455 16.920399 -36.689818 10.931582 -408.90177 0 977000 -408.90178 -408.90178 -8.9752197 8.6860395 -14.499641 -21.112058 -408.90178 0 977100 -408.90179 -408.90179 0.01209834 -0.19436974 0.33058114 -0.099916388 -408.90179 0 977200 -408.90179 -408.90179 -0.11499436 -0.15155347 -0.25900721 0.065577592 -408.90179 0 977300 -408.90179 -408.90179 0.032462856 0.051320088 -0.0555358 0.10160428 -408.90179 0 977400 -408.90179 -408.90179 0.01589727 0.02505484 0.011169691 0.01146728 -408.90179 0 977500 -408.90179 -408.90179 -4.9017984e-05 0.00044093905 5.4761123e-05 -0.00064275412 -408.90179 0 977600 -408.90179 -408.90179 5.9408484e-06 6.2123189e-06 5.706124e-06 5.9041024e-06 -408.90179 0 977700 -408.90179 -408.90179 6.2567588e-08 4.0020678e-08 4.4501992e-08 1.0318009e-07 -408.90179 0 977800 -408.90179 -408.90179 -2.1105336e-09 -2.1475966e-09 -1.9585976e-09 -2.2254068e-09 -408.90179 0 977860 -408.90179 -408.90179 -8.9698362e-09 -4.9001195e-09 -1.3187968e-08 -8.8214208e-09 -408.90179 0 Loop time of 52.031 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.895072811 -408.901786389 -408.901786389 Force two-norm initial, final = 1.46398 2.00977e-11 Force max component initial, final = 1.33177 1.12265e-11 Final line search alpha, max atom move = 1 1.12265e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.972 | 47.972 | 47.972 | 0.0 | 92.20 Neigh | 1.3316 | 1.3316 | 1.3316 | 0.0 | 2.56 Comm | 0.79221 | 0.79221 | 0.79221 | 0.0 | 1.52 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Modify | 0.023805 | 0.023805 | 0.023805 | 0.0 | 0.05 Other | | 1.91 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977860 -409.07067 -409.07067 -328.98522 487.38511 169.30647 -1643.6472 -409.07067 0 977900 -409.07761 -409.07761 -67.47799 -179.71224 -74.379919 51.658189 -409.07761 0 978000 -409.07826 -409.07826 -30.205882 -60.224046 -55.988599 25.594999 -409.07826 0 978100 -409.07829 -409.07829 -1.7848116 -6.2278107 -5.5660226 6.4393985 -409.07829 0 978200 -409.07829 -409.07829 1.9149415 0.77581982 5.47143 -0.50242531 -409.07829 0 978300 -409.07829 -409.07829 0.64175922 1.1194323 0.64551435 0.16033102 -409.07829 0 978400 -409.07829 -409.07829 -0.0059798984 -0.014277181 -0.072272307 0.068609792 -409.07829 0 978500 -409.07829 -409.07829 -0.00014917844 0.00030046766 -0.00087049297 0.00012248998 -409.07829 0 978600 -409.07829 -409.07829 -2.3072503e-05 -2.3377917e-06 -4.3817369e-05 -2.3062349e-05 -409.07829 0 978662 -409.07829 -409.07829 3.076208e-08 1.5113137e-07 -3.0628683e-08 -2.8216446e-08 -409.07829 0 Loop time of 38.4616 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 = -409.070667658 -409.078288535 -409.078288535 Force two-norm initial, final = 1.53186 1.40034e-10 Force max component initial, final = 1.3991 1.28573e-10 Final line search alpha, max atom move = 1 1.28573e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.384 | 34.384 | 34.384 | 0.0 | 89.40 Neigh | 1.9765 | 1.9765 | 1.9765 | 0.0 | 5.14 Comm | 0.72039 | 0.72039 | 0.72039 | 0.0 | 1.87 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0020609 | 0.0020609 | 0.0020609 | 0.0 | 0.01 Other | | 1.379 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 166 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 : 978662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978662 -409.25123 -409.25123 -333.82146 436.46046 219.36512 -1657.2899 -409.25123 0 978700 -409.25861 -409.25861 14.179207 51.06515 -42.611969 34.08444 -409.25861 0 978800 -409.25919 -409.25919 -6.9123614 -23.849495 -14.161185 17.273596 -409.25919 0 978900 -409.2592 -409.2592 0.75281797 1.6105504 1.0554757 -0.40757219 -409.2592 0 979000 -409.25921 -409.25921 0.82050201 0.47496463 0.03906649 1.9474749 -409.25921 0 979100 -409.25921 -409.25921 0.0074991888 0.013713305 0.0064057062 0.0023785553 -409.25921 0 979200 -409.25921 -409.25921 0.0034794932 0.0010662501 0.0049203763 0.0044518531 -409.25921 0 979300 -409.25921 -409.25921 0.0001717524 0.00010752794 0.00017796079 0.00022976846 -409.25921 0 979400 -409.25921 -409.25921 -7.6635056e-06 -8.3089986e-06 -7.5815249e-06 -7.0999932e-06 -409.25921 0 979434 -409.25921 -409.25921 1.8353374e-09 -9.2131835e-08 -1.8220405e-07 2.798419e-07 -409.25921 0 Loop time of 36.0384 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 = -409.251233947 -409.259205722 -409.259205722 Force two-norm initial, final = 1.53786 3.25474e-10 Force max component initial, final = 1.41027 2.38185e-10 Final line search alpha, max atom move = 1 2.38185e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.23 | 33.23 | 33.23 | 0.0 | 92.21 Neigh | 1.0121 | 1.0121 | 1.0121 | 0.0 | 2.81 Comm | 0.59232 | 0.59232 | 0.59232 | 0.0 | 1.64 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0021002 | 0.0021002 | 0.0021002 | 0.0 | 0.01 Other | | 1.202 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 979434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979434 -409.42847 -409.42847 -324.33295 344.50772 276.71853 -1594.2251 -409.42847 0 979500 -409.43591 -409.43591 -21.328502 1.291225 -58.822321 -6.4544104 -409.43591 0 979600 -409.43608 -409.43608 0.78291196 0.73054728 1.4653077 0.15288091 -409.43608 0 979700 -409.43608 -409.43608 0.70658207 0.90252122 1.1118943 0.10533065 -409.43608 0 979800 -409.43608 -409.43608 -1.2552195 -0.64711247 -0.84209708 -2.2764489 -409.43608 0 979900 -409.43608 -409.43608 0.074237385 0.15084685 0.12760295 -0.055737639 -409.43608 0 980000 -409.43608 -409.43608 0.0038702313 0.0020025158 0.0097507553 -0.0001425771 -409.43608 0 980100 -409.43608 -409.43608 0.00043652117 0.00012078358 0.00057340944 0.00061537049 -409.43608 0 980200 -409.43608 -409.43608 8.833251e-08 -2.2037734e-06 2.3000371e-06 1.6873387e-07 -409.43608 0 980300 -409.43608 -409.43608 -3.4647098e-08 -1.8261886e-08 -5.7688541e-08 -2.7990868e-08 -409.43608 0 980400 -409.43608 -409.43608 7.3179508e-09 9.327801e-09 4.2496323e-09 8.3764191e-09 -409.43608 0 980401 -409.43608 -409.43608 3.5264066e-09 1.2326926e-08 7.8829059e-09 -9.630612e-09 -409.43608 0 Loop time of 44.9308 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.42847073 -409.436077206 -409.436077206 Force two-norm initial, final = 1.47411 1.50218e-11 Force max component initial, final = 1.35618 1.0481e-11 Final line search alpha, max atom move = 1 1.0481e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.494 | 41.494 | 41.494 | 0.0 | 92.35 Neigh | 1.11 | 1.11 | 1.11 | 0.0 | 2.47 Comm | 0.73063 | 0.73063 | 0.73063 | 0.0 | 1.63 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0024986 | 0.0024986 | 0.0024986 | 0.0 | 0.01 Other | | 1.593 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 980401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980401 -409.59288 -409.59288 -299.62351 214.01349 342.53281 -1455.4168 -409.59288 0 980500 -409.59929 -409.59929 -30.383981 -21.163394 -58.351487 -11.637062 -409.59929 0 980600 -409.59938 -409.59938 6.1022772 9.2305909 -0.39037435 9.4666151 -409.59938 0 980700 -409.59938 -409.59938 4.9853485 6.5455392 7.9925862 0.41792016 -409.59938 0 980800 -409.59938 -409.59938 -0.094836512 -0.2758422 0.32051205 -0.32917939 -409.59938 0 980900 -409.59938 -409.59938 0.0093207335 0.014806691 0.005208857 0.0079466527 -409.59938 0 981000 -409.59938 -409.59938 -3.6216912e-05 -2.771348e-05 -0.00015714527 7.6208012e-05 -409.59938 0 981059 -409.59938 -409.59938 3.1782931e-05 4.7882881e-05 9.5620119e-06 3.7903901e-05 -409.59938 0 Loop time of 31.6088 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 = -409.592875078 -409.599379089 -409.599379089 Force two-norm initial, final = 1.34655 5.51645e-08 Force max component initial, final = 1.23775 4.07045e-08 Final line search alpha, max atom move = 1 4.07045e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.507 | 28.507 | 28.507 | 0.0 | 90.19 Neigh | 1.5553 | 1.5553 | 1.5553 | 0.0 | 4.92 Comm | 0.38077 | 0.38077 | 0.38077 | 0.0 | 1.20 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.07 Other | | 1.143 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 134 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 : 981059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981059 -409.73459 -409.73459 -254.78044 53.857074 413.75448 -1231.9529 -409.73459 0 981100 -409.73906 -409.73906 19.504925 79.604376 -0.60916643 -20.480435 -409.73906 0 981200 -409.73938 -409.73938 -9.8378715 1.8710719 -18.991239 -12.393447 -409.73938 0 981300 -409.73939 -409.73939 -2.8153922 -3.1776875 -3.3281255 -1.9403637 -409.73939 0 981400 -409.73939 -409.73939 0.29673575 0.90832441 0.19634424 -0.21446139 -409.73939 0 981500 -409.73939 -409.73939 -0.0058206008 -0.091717661 -0.11473419 0.18899005 -409.73939 0 981600 -409.73939 -409.73939 0.025589899 0.016177993 0.028193867 0.032397835 -409.73939 0 981700 -409.73939 -409.73939 0.0012364427 -0.0024563283 0.00013685902 0.0060287975 -409.73939 0 981800 -409.73939 -409.73939 1.3297218e-05 -0.00037076287 -0.0005341725 0.00094482703 -409.73939 0 981900 -409.73939 -409.73939 -2.064248e-08 7.9063756e-08 -1.0215287e-07 -3.8838324e-08 -409.73939 0 981917 -409.73939 -409.73939 4.1700848e-08 -2.3598951e-08 -4.9602874e-08 1.9830437e-07 -409.73939 0 Loop time of 40.2464 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 = -409.734589479 -409.739390213 -409.739390213 Force two-norm initial, final = 1.15883 1.7618e-10 Force max component initial, final = 1.04743 1.68641e-10 Final line search alpha, max atom move = 1 1.68641e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.825 | 36.825 | 36.825 | 0.0 | 91.50 Neigh | 1.2019 | 1.2019 | 1.2019 | 0.0 | 2.99 Comm | 0.63305 | 0.63305 | 0.63305 | 0.0 | 1.57 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.11 Other | | 1.542 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 981917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981917 -409.8448 -409.8448 -203.05222 -142.00488 483.29122 -950.44301 -409.8448 0 982000 -409.8477 -409.8477 -3.3582969 -9.7145987 -4.376675 4.016383 -409.8477 0 982100 -409.84773 -409.84773 2.0113609 3.9852148 -0.008689712 2.0575578 -409.84773 0 982200 -409.84773 -409.84773 -0.094165748 -1.019496 0.14524167 0.59175709 -409.84773 0 982300 -409.84773 -409.84773 0.15568763 0.15892036 -0.10231097 0.41045349 -409.84773 0 982400 -409.84773 -409.84773 0.035865423 0.024271253 0.055724386 0.027600629 -409.84773 0 982500 -409.84773 -409.84773 -0.0022782628 -0.0045413873 0.0054644669 -0.007757868 -409.84773 0 982526 -409.84773 -409.84773 0.00012491308 0.00015217585 0.00027341667 -5.0853278e-05 -409.84773 0 Loop time of 28.4564 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 = -409.844800964 -409.847731682 -409.847731682 Force two-norm initial, final = 0.953127 4.65947e-07 Force max component initial, final = 0.807919 2.32328e-07 Final line search alpha, max atom move = 1 2.32328e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.282 | 26.282 | 26.282 | 0.0 | 92.36 Neigh | 0.78852 | 0.78852 | 0.78852 | 0.0 | 2.77 Comm | 0.32884 | 0.32884 | 0.32884 | 0.0 | 1.16 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.06 Other | | 1.038 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 982526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982526 -409.91758 -409.91758 -133.30219 -324.28463 544.26461 -619.88656 -409.91758 0 982600 -409.91889 -409.91889 3.0290559 -11.23842 -10.973603 31.29919 -409.91889 0 982700 -409.91892 -409.91892 -1.8522748 1.6038424 -4.865317 -2.2953497 -409.91892 0 982800 -409.91893 -409.91893 0.12432964 0.41234905 -0.58523854 0.54587842 -409.91893 0 982900 -409.91893 -409.91893 -0.72969409 -0.95700741 -0.56601345 -0.66606142 -409.91893 0 983000 -409.91893 -409.91893 -0.0041803187 -0.01038818 -0.0089668583 0.0068140822 -409.91893 0 983100 -409.91893 -409.91893 0.00087602447 0.00085499015 0.00086207646 0.0009110068 -409.91893 0 983129 -409.91893 -409.91893 -2.2807494e-05 -2.6925237e-05 -2.5295367e-05 -1.6201877e-05 -409.91893 0 Loop time of 28.4347 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 = -409.917580427 -409.91892639 -409.91892639 Force two-norm initial, final = 0.774161 8.66086e-08 Force max component initial, final = 0.526848 2.28853e-08 Final line search alpha, max atom move = 1 2.28853e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 91.76 Neigh | 0.88145 | 0.88145 | 0.88145 | 0.0 | 3.10 Comm | 0.53793 | 0.53793 | 0.53793 | 0.0 | 1.89 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0019548 | 0.0019548 | 0.0019548 | 0.0 | 0.01 Other | | 0.9213 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 983129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983129 -409.95133 -409.95133 -61.037236 -491.48989 591.64555 -283.26736 -409.95133 0 983200 -409.95174 -409.95174 1.8385397 3.1518578 -2.3498328 4.7135942 -409.95174 0 983300 -409.95175 -409.95175 0.79746918 1.1324514 -2.4847544 3.7447105 -409.95175 0 983400 -409.95175 -409.95175 0.15930247 0.095864402 0.076506043 0.30553695 -409.95175 0 983500 -409.95175 -409.95175 -0.023141128 -0.15301453 -0.20750301 0.29109416 -409.95175 0 983600 -409.95175 -409.95175 -1.3701572e-05 -5.928243e-05 -7.7187975e-05 9.5365688e-05 -409.95175 0 983615 -409.95175 -409.95175 3.1882079e-05 2.1431645e-05 4.2473004e-05 3.1741589e-05 -409.95175 0 Loop time of 22.5358 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951326804 -409.951747727 -409.951747727 Force two-norm initial, final = 0.701771 1.44317e-07 Force max component initial, final = 0.502795 3.60814e-08 Final line search alpha, max atom move = 1 3.60814e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.057 | 21.057 | 21.057 | 0.0 | 93.44 Neigh | 0.35701 | 0.35701 | 0.35701 | 0.0 | 1.58 Comm | 0.2993 | 0.2993 | 0.2993 | 0.0 | 1.33 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.8207 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 983615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983615 -409.94924 -409.94924 4.140779 -624.08179 612.73364 23.770482 -409.94924 0 983700 -409.94944 -409.94944 -0.052308327 -0.26948149 1.0461436 -0.93358713 -409.94944 0 983800 -409.94944 -409.94944 -0.094668369 0.090058086 -0.22098871 -0.15307448 -409.94944 0 983900 -409.94944 -409.94944 -0.15918179 0.054079431 -0.12172682 -0.40989798 -409.94944 0 984000 -409.94944 -409.94944 0.0018237359 0.096321686 -0.074326536 -0.016523942 -409.94944 0 984100 -409.94944 -409.94944 1.2634121e-05 0.00024999025 -0.00015297529 -5.9112595e-05 -409.94944 0 984200 -409.94944 -409.94944 1.8453627e-07 7.1446323e-06 6.6243309e-07 -7.2534566e-06 -409.94944 0 984300 -409.94944 -409.94944 -1.7009718e-08 1.7333026e-08 -2.8040681e-08 -4.0321499e-08 -409.94944 0 984400 -409.94944 -409.94944 1.0635223e-09 3.2310542e-09 8.7809368e-10 -9.1858105e-10 -409.94944 0 Loop time of 35.6877 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 = -409.949240031 -409.94944157 -409.94944157 Force two-norm initial, final = 0.743886 4.34364e-12 Force max component initial, final = 0.530336 2.74666e-12 Final line search alpha, max atom move = 1 2.74666e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.699 | 33.699 | 33.699 | 0.0 | 94.43 Neigh | 0.093467 | 0.093467 | 0.093467 | 0.0 | 0.26 Comm | 0.48962 | 0.48962 | 0.48962 | 0.0 | 1.37 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0022178 | 0.0022178 | 0.0022178 | 0.0 | 0.01 Other | | 1.403 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 984400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984400 -409.91847 -409.91847 57.43998 -709.02667 608.8435 272.5031 -409.91847 0 984500 -409.91891 -409.91891 0.50012896 -2.8200373 2.3877471 1.9326771 -409.91891 0 984600 -409.91891 -409.91891 -0.29774837 1.1660591 -2.2983718 0.23906756 -409.91891 0 984700 -409.91891 -409.91891 -0.88183962 -1.9895491 -0.29307562 -0.36289419 -409.91891 0 984800 -409.91891 -409.91891 -0.12063298 -0.045613024 -0.23121876 -0.085067159 -409.91891 0 984900 -409.91891 -409.91891 -0.02029085 0.028773042 -0.024401356 -0.065244236 -409.91891 0 985000 -409.91891 -409.91891 -0.0014486069 -0.0020505167 -0.0039047768 0.0016094729 -409.91891 0 985100 -409.91891 -409.91891 -5.3933114e-05 -0.0015239542 0.00076355426 0.00059860059 -409.91891 0 985158 -409.91891 -409.91891 2.620803e-08 -3.8529499e-06 3.9560489e-06 -2.4474916e-08 -409.91891 0 Loop time of 34.6935 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918465292 -409.918913164 -409.918913164 Force two-norm initial, final = 0.831132 1.28916e-08 Force max component initial, final = 0.602522 3.36083e-09 Final line search alpha, max atom move = 1 3.36083e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.612 | 32.612 | 32.612 | 0.0 | 94.00 Neigh | 0.33701 | 0.33701 | 0.33701 | 0.0 | 0.97 Comm | 0.45256 | 0.45256 | 0.45256 | 0.0 | 1.30 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 1.289 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985158 -409.86826 -409.86826 95.515046 -736.50175 577.6963 445.35059 -409.86826 0 985200 -409.86905 -409.86905 3.070094 3.5347417 -0.59236349 6.2679039 -409.86905 0 985300 -409.86908 -409.86908 1.8810299 1.048122 3.2905054 1.3044624 -409.86908 0 985400 -409.86908 -409.86908 0.15864328 0.44834681 -0.34899264 0.37657567 -409.86908 0 985500 -409.86908 -409.86908 0.22162134 0.015677521 0.53424678 0.11493973 -409.86908 0 985600 -409.86908 -409.86908 0.048850363 0.059651782 0.04054486 0.046354447 -409.86908 0 985660 -409.86908 -409.86908 0.0015355016 -0.00094263375 0.0099092798 -0.0043601412 -409.86908 0 Loop time of 23.417 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 = -409.868260558 -409.869076349 -409.869076349 Force two-norm initial, final = 0.890151 9.29338e-06 Force max component initial, final = 0.625896 8.41916e-06 Final line search alpha, max atom move = 1 8.41916e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.491 | 21.491 | 21.491 | 0.0 | 91.77 Neigh | 0.49928 | 0.49928 | 0.49928 | 0.0 | 2.13 Comm | 0.42859 | 0.42859 | 0.42859 | 0.0 | 1.83 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.9964 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 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 : 985660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985660 -409.80831 -409.80831 116.29012 -711.3999 523.68522 536.58505 -409.80831 0 985700 -409.80931 -409.80931 48.819843 27.039754 96.157424 23.262352 -409.80931 0 985800 -409.80935 -409.80935 -9.8746764 -5.4874603 -7.6511669 -16.485402 -409.80935 0 985900 -409.80935 -409.80935 0.66238261 0.26511381 -0.082433253 1.8044673 -409.80935 0 986000 -409.80935 -409.80935 -0.64766207 -0.42338952 -0.46133359 -1.0582631 -409.80935 0 986100 -409.80935 -409.80935 -0.036457018 0.074501371 -0.0091553763 -0.17471705 -409.80935 0 986200 -409.80935 -409.80935 -0.006446858 -0.0070248279 -0.0045706634 -0.0077450827 -409.80935 0 986300 -409.80935 -409.80935 -2.7389262e-05 -4.412039e-05 -0.00010078864 6.2741249e-05 -409.80935 0 986400 -409.80935 -409.80935 -1.94075e-05 -1.6068683e-05 -2.3386006e-05 -1.8767809e-05 -409.80935 0 986454 -409.80935 -409.80935 1.5065463e-07 7.8645572e-08 1.3515967e-07 2.3815865e-07 -409.80935 0 Loop time of 37.0059 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 = -409.808307683 -409.809353099 -409.809353099 Force two-norm initial, final = 0.891609 2.52541e-10 Force max component initial, final = 0.604607 2.02387e-10 Final line search alpha, max atom move = 1 2.02387e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.32 | 34.32 | 34.32 | 0.0 | 92.74 Neigh | 0.74644 | 0.74644 | 0.74644 | 0.0 | 2.02 Comm | 0.46361 | 0.46361 | 0.46361 | 0.0 | 1.25 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0026188 | 0.0026188 | 0.0026188 | 0.0 | 0.01 Other | | 1.473 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 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 : 986454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986454 -409.74736 -409.74736 120.48267 -641.36083 449.8653 552.94355 -409.74736 0 986500 -409.74836 -409.74836 -3.4667731 39.361966 -38.752643 -11.009642 -409.74836 0 986600 -409.74839 -409.74839 0.085094993 -2.45752 2.205488 0.50731693 -409.74839 0 986700 -409.74839 -409.74839 0.07047037 -1.077499 0.42044772 0.86846242 -409.74839 0 986800 -409.74839 -409.74839 0.085913844 -0.37809268 0.5344235 0.10141072 -409.74839 0 986900 -409.74839 -409.74839 0.014259523 0.025971023 -0.0062872727 0.023094819 -409.74839 0 987000 -409.74839 -409.74839 4.172859e-06 1.4665078e-05 8.0280069e-07 -2.9493018e-06 -409.74839 0 987020 -409.74839 -409.74839 4.3949519e-06 -3.4017067e-07 -4.0801277e-06 1.7605154e-05 -409.74839 0 Loop time of 26.3157 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 = -409.747356131 -409.748393105 -409.748393105 Force two-norm initial, final = 0.829792 1.80181e-08 Force max component initial, final = 0.545129 1.49621e-08 Final line search alpha, max atom move = 1 1.49621e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.588 | 24.588 | 24.588 | 0.0 | 93.43 Neigh | 0.53132 | 0.53132 | 0.53132 | 0.0 | 2.02 Comm | 0.27768 | 0.27768 | 0.27768 | 0.0 | 1.06 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.01 Other | | 0.9171 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987020 -409.69262 -409.69262 106.74391 -535.08934 358.53701 496.78408 -409.69262 0 987100 -409.69343 -409.69343 6.8039791 -15.829822 13.636655 22.605104 -409.69343 0 987200 -409.69344 -409.69344 0.27744835 0.42506441 -0.057171929 0.46445255 -409.69344 0 987300 -409.69344 -409.69344 -0.0026071989 -0.12338036 0.35542095 -0.23986219 -409.69344 0 987400 -409.69344 -409.69344 -0.11630853 -0.11354733 -0.11432975 -0.1210485 -409.69344 0 987500 -409.69344 -409.69344 8.3536488e-05 0.00030189466 0.00024429429 -0.00029557949 -409.69344 0 987508 -409.69344 -409.69344 0.00067026098 0.00058194029 0.00078636657 0.00064247607 -409.69344 0 Loop time of 22.7599 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 = -409.692621683 -409.693437832 -409.693437832 Force two-norm initial, final = 0.705546 1.00157e-06 Force max component initial, final = 0.454844 6.6838e-07 Final line search alpha, max atom move = 1 6.6838e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.1 | 21.1 | 21.1 | 0.0 | 92.71 Neigh | 0.55177 | 0.55177 | 0.55177 | 0.0 | 2.42 Comm | 0.26068 | 0.26068 | 0.26068 | 0.0 | 1.15 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.01 Other | | 0.8459 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 987508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987508 -409.64953 -409.64953 86.20109 -400.52967 262.74742 396.38551 -409.64953 0 987600 -409.65003 -409.65003 -0.27878064 -2.0960566 0.15060259 1.1091121 -409.65003 0 987700 -409.65003 -409.65003 -0.055187143 -0.80771047 0.34456421 0.29758483 -409.65003 0 987800 -409.65003 -409.65003 0.039713966 0.082280561 0.071018508 -0.03415717 -409.65003 0 987883 -409.65003 -409.65003 0.00070169917 0.00077012666 0.00063781099 0.00069715987 -409.65003 0 Loop time of 17.2978 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.649525562 -409.650030414 -409.650030414 Force two-norm initial, final = 0.540076 1.10135e-06 Force max component initial, final = 0.340491 6.54852e-07 Final line search alpha, max atom move = 1 6.54852e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.119 | 16.119 | 16.119 | 0.0 | 93.18 Neigh | 0.24747 | 0.24747 | 0.24747 | 0.0 | 1.43 Comm | 0.24971 | 0.24971 | 0.24971 | 0.0 | 1.44 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.042835 | 0.042835 | 0.042835 | 0.0 | 0.25 Other | | 0.6389 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 987883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987883 -409.62184 -409.62184 57.263892 -249.68414 163.82467 257.65115 -409.62184 0 987900 -409.62202 -409.62202 6.5214337 -7.5963409 3.647924 23.512718 -409.62202 0 988000 -409.62205 -409.62205 -2.1503928 -3.4747802 -1.7902803 -1.1861179 -409.62205 0 988100 -409.62205 -409.62205 -1.1113738 -1.9872969 -1.5611806 0.21435599 -409.62205 0 988200 -409.62205 -409.62205 0.58582675 0.16044456 0.90855556 0.68848013 -409.62205 0 988300 -409.62205 -409.62205 -0.014467666 -0.071007064 -0.011852754 0.039456822 -409.62205 0 988379 -409.62205 -409.62205 0.0018455474 0.0069509254 0.014210522 -0.015624805 -409.62205 0 Loop time of 22.8007 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 = -409.62183571 -409.622047544 -409.622047544 Force two-norm initial, final = 0.342954 2.50465e-05 Force max component initial, final = 0.219045 1.3283e-05 Final line search alpha, max atom move = 1 1.3283e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.303 | 21.303 | 21.303 | 0.0 | 93.43 Neigh | 0.28398 | 0.28398 | 0.28398 | 0.0 | 1.25 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 1.37 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.10 Other | | 0.8796 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 988379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988379 -409.61174 -409.61174 17.26996 -90.069751 54.994464 86.885167 -409.61174 0 988400 -409.61177 -409.61177 -2.4338926 -3.1157014 0.6313245 -4.8173009 -409.61177 0 988500 -409.61177 -409.61177 0.67272228 -0.29366615 0.56088629 1.7509467 -409.61177 0 988600 -409.61177 -409.61177 -0.027693489 -0.13122349 0.01256868 0.035574344 -409.61177 0 988700 -409.61177 -409.61177 -0.00054860456 0.011002623 -0.015384385 0.0027359487 -409.61177 0 988785 -409.61177 -409.61177 0.014134622 0.014404978 0.013909891 0.014088999 -409.61177 0 Loop time of 18.5669 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 = -409.611738372 -409.611771689 -409.611771689 Force two-norm initial, final = 0.119765 2.10399e-05 Force max component initial, final = 0.0765772 1.22478e-05 Final line search alpha, max atom move = 1 1.22478e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 93.85 Neigh | 0.089197 | 0.089197 | 0.089197 | 0.0 | 0.48 Comm | 0.32033 | 0.32033 | 0.32033 | 0.0 | 1.73 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.12 Other | | 0.7109 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 988785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988785 -409.61996 -409.61996 -13.948176 72.472739 -45.106303 -69.210965 -409.61996 0 988800 -409.61998 -409.61998 -0.85222556 -5.3932065 -12.08039 14.91692 -409.61998 0 988900 -409.61998 -409.61998 3.3783373 2.5818879 5.644895 1.908229 -409.61998 0 989000 -409.61998 -409.61998 -0.11324061 -1.1047047 0.020732996 0.74424992 -409.61998 0 989100 -409.61998 -409.61998 -0.16220706 -0.17538771 0.5664304 -0.87766386 -409.61998 0 989200 -409.61998 -409.61998 -0.07057441 -0.063329843 -0.056513641 -0.091879746 -409.61998 0 989300 -409.61998 -409.61998 -0.00011716397 -0.0026127192 -0.0018913028 0.00415253 -409.61998 0 989400 -409.61998 -409.61998 7.5494649e-05 3.2030961e-05 0.00012580804 6.8644946e-05 -409.61998 0 989500 -409.61998 -409.61998 -2.1230617e-06 -4.0703553e-06 1.7317325e-07 -2.472003e-06 -409.61998 0 989600 -409.61998 -409.61998 -2.7070806e-08 -1.3536926e-07 1.4539211e-08 3.9617635e-08 -409.61998 0 989644 -409.61998 -409.61998 -3.8217173e-08 2.7081223e-09 -3.9503641e-08 -7.7856e-08 -409.61998 0 Loop time of 39.1258 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619960218 -409.619984339 -409.619984339 Force two-norm initial, final = 0.0966336 7.52363e-11 Force max component initial, final = 0.0616171 6.61948e-11 Final line search alpha, max atom move = 1 6.61948e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.964 | 36.964 | 36.964 | 0.0 | 94.47 Neigh | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.37 Comm | 0.52157 | 0.52157 | 0.52157 | 0.0 | 1.33 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0020769 | 0.0020769 | 0.0020769 | 0.0 | 0.01 Other | | 1.492 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 989644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989644 -409.64588 -409.64588 -51.174659 232.79793 -150.56636 -235.75555 -409.64588 0 989700 -409.64605 -409.64605 4.3309249 14.441986 -1.2551212 -0.19409028 -409.64605 0 989800 -409.64606 -409.64606 -1.3691195 -1.9936709 -0.78292847 -1.3307592 -409.64606 0 989900 -409.64606 -409.64606 1.5641463 2.8550039 1.1063899 0.7310452 -409.64606 0 990000 -409.64606 -409.64606 0.47661466 0.42415317 1.1238603 -0.11816949 -409.64606 0 990100 -409.64606 -409.64606 0.0025843746 0.003377729 0.0010264422 0.0033489525 -409.64606 0 990200 -409.64606 -409.64606 0.00091556173 0.0025257725 0.0015693558 -0.0013484431 -409.64606 0 990300 -409.64606 -409.64606 5.5155968e-07 -7.2060798e-07 1.0261044e-06 1.3491826e-06 -409.64606 0 990400 -409.64606 -409.64606 8.2385713e-09 1.2456858e-08 4.1179969e-09 8.1408594e-09 -409.64606 0 990431 -409.64606 -409.64606 2.1159175e-08 3.5279112e-08 3.2515924e-08 -4.3175106e-09 -409.64606 0 Loop time of 35.9184 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 = -409.645876621 -409.646059697 -409.646059697 Force two-norm initial, final = 0.316505 4.27136e-11 Force max component initial, final = 0.20044 2.99899e-11 Final line search alpha, max atom move = 1 2.99899e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.791 | 33.791 | 33.791 | 0.0 | 94.08 Neigh | 0.38526 | 0.38526 | 0.38526 | 0.0 | 1.07 Comm | 0.50054 | 0.50054 | 0.50054 | 0.0 | 1.39 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.00 Other | | 1.24 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990431 -409.68738 -409.68738 -80.519612 380.20402 -248.25823 -373.50462 -409.68738 0 990500 -409.68784 -409.68784 -3.4020842 0.48313071 -4.1265055 -6.5628779 -409.68784 0 990600 -409.68785 -409.68785 0.56414183 1.1071616 1.1452308 -0.5599669 -409.68785 0 990700 -409.68785 -409.68785 0.27425369 0.88199172 0.077132556 -0.13636322 -409.68785 0 990800 -409.68785 -409.68785 -0.033395296 -0.095698111 0.33930711 -0.34379489 -409.68785 0 990900 -409.68785 -409.68785 0.0060408756 0.0096477733 0.0044190565 0.004055797 -409.68785 0 991000 -409.68785 -409.68785 0.00020140949 7.5476816e-05 0.00031006195 0.00021868971 -409.68785 0 991100 -409.68785 -409.68785 1.8105772e-06 2.5674374e-06 1.0070144e-06 1.8572799e-06 -409.68785 0 991113 -409.68785 -409.68785 -8.5027834e-08 -2.795419e-08 -7.5191419e-09 -2.1961017e-07 -409.68785 0 Loop time of 31.0793 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 = -409.687384804 -409.687846341 -409.687846341 Force two-norm initial, final = 0.51076 6.71067e-10 Force max component initial, final = 0.323237 1.86717e-10 Final line search alpha, max atom move = 1 1.86717e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.183 | 29.183 | 29.183 | 0.0 | 93.90 Neigh | 0.30757 | 0.30757 | 0.30757 | 0.0 | 0.99 Comm | 0.45998 | 0.45998 | 0.45998 | 0.0 | 1.48 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.042249 | 0.042249 | 0.042249 | 0.0 | 0.14 Other | | 1.086 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 991113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991113 -409.74088 -409.74088 -100.71716 511.59293 -340.85036 -472.89406 -409.74088 0 991200 -409.74164 -409.74164 -6.7734491 -7.976985 -2.5999618 -9.7434003 -409.74164 0 991300 -409.74164 -409.74164 0.42305526 -0.097347318 0.36901037 0.99750274 -409.74164 0 991400 -409.74164 -409.74164 0.28853669 -0.096344003 0.10484274 0.85711134 -409.74164 0 991500 -409.74164 -409.74164 0.019735666 -0.074677427 -0.21922709 0.35311152 -409.74164 0 991600 -409.74164 -409.74164 0.00031857359 0.0026509033 0.0009513766 -0.0026465591 -409.74164 0 991606 -409.74164 -409.74164 0.00091432376 0.00025599135 0.0015175151 0.00096946484 -409.74164 0 Loop time of 22.9737 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 = -409.740877025 -409.741642851 -409.741642851 Force two-norm initial, final = 0.672824 1.55263e-06 Force max component initial, final = 0.434911 1.29017e-06 Final line search alpha, max atom move = 1 1.29017e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.131 | 21.131 | 21.131 | 0.0 | 91.98 Neigh | 0.64066 | 0.64066 | 0.64066 | 0.0 | 2.79 Comm | 0.33093 | 0.33093 | 0.33093 | 0.0 | 1.44 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.8694 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 991606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991606 -409.80107 -409.80107 -113.91357 616.34888 -426.88843 -531.20116 -409.80107 0 991700 -409.80206 -409.80206 -2.2137864 -2.7237063 -2.3318266 -1.5858263 -409.80206 0 991800 -409.80206 -409.80206 0.086160742 -0.11194523 0.13240486 0.2380226 -409.80206 0 991851 -409.80206 -409.80206 0.0032917767 0.01503995 -0.011077642 0.0059130224 -409.80206 0 Loop time of 11.7705 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 = -409.801069338 -409.802060979 -409.802060979 Force two-norm initial, final = 0.795349 4.05945e-05 Force max component initial, final = 0.523924 1.27795e-05 Final line search alpha, max atom move = 1 1.27795e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 89.48 Neigh | 0.64765 | 0.64765 | 0.64765 | 0.0 | 5.50 Comm | 0.22429 | 0.22429 | 0.22429 | 0.0 | 1.91 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.01 Other | | 0.3654 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 991851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991851 -409.86103 -409.86103 -111.48893 689.24837 -501.91758 -521.79757 -409.86103 0 991900 -409.86203 -409.86203 -1.134115 -8.3956771 7.2997646 -2.3064325 -409.86203 0 992000 -409.86205 -409.86205 -4.6130386 0.39148256 -7.928944 -6.3016545 -409.86205 0 992100 -409.86206 -409.86206 0.70652169 2.7595004 -1.3191907 0.67925535 -409.86206 0 992200 -409.86206 -409.86206 0.015979159 0.079640623 -0.0342361 0.0025329538 -409.86206 0 992300 -409.86206 -409.86206 2.4210086e-05 4.5125732e-05 1.4916106e-05 1.2588421e-05 -409.86206 0 992400 -409.86206 -409.86206 8.864029e-07 5.0897574e-07 1.340126e-06 8.1010699e-07 -409.86206 0 992500 -409.86206 -409.86206 2.9764593e-09 1.1576342e-08 4.9313148e-09 -7.5782791e-09 -409.86206 0 992600 -409.86206 -409.86206 8.5154365e-09 -4.1608454e-10 9.0525217e-09 1.6909872e-08 -409.86206 0 992700 -409.86206 -409.86206 -1.8787226e-09 -3.9240005e-09 -8.5881221e-10 -8.5335504e-10 -409.86206 0 992800 -409.86206 -409.86206 -1.0699161e-09 -1.843038e-09 -4.4786182e-09 3.1119078e-09 -409.86206 0 992806 -409.86206 -409.86206 8.3716448e-10 -4.6657123e-10 -3.5640245e-09 6.5420892e-09 -409.86206 0 Loop time of 43.7448 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 = -409.861033088 -409.862055317 -409.862055317 Force two-norm initial, final = 0.862591 7.00614e-12 Force max component initial, final = 0.58584 5.56113e-12 Final line search alpha, max atom move = 1 5.56113e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.758 | 40.758 | 40.758 | 0.0 | 93.17 Neigh | 0.40563 | 0.40563 | 0.40563 | 0.0 | 0.93 Comm | 0.79523 | 0.79523 | 0.79523 | 0.0 | 1.82 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.01 Other | | 1.783 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 992806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992806 -409.91228 -409.91228 -93.535847 719.9635 -558.33624 -442.2348 -409.91228 0 992900 -409.9131 -409.9131 1.1127275 -14.48737 15.395842 2.4297106 -409.9131 0 993000 -409.91311 -409.91311 -0.90422522 -1.5491169 1.3005241 -2.4640829 -409.91311 0 993100 -409.91311 -409.91311 0.23823869 -0.35882891 0.39793586 0.67560911 -409.91311 0 993200 -409.91311 -409.91311 0.12813704 0.029299238 0.044276225 0.31083565 -409.91311 0 993300 -409.91311 -409.91311 -0.0043856778 -0.019711156 0.0050586149 0.0014955077 -409.91311 0 993400 -409.91311 -409.91311 -0.0024850264 -0.0038881345 -0.00042883672 -0.0031381079 -409.91311 0 993438 -409.91311 -409.91311 0.004334935 0.0001347573 0.0080888121 0.0047812355 -409.91311 0 Loop time of 29.3551 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 = -409.912283584 -409.913106296 -409.913106296 Force two-norm initial, final = 0.870069 8.27544e-06 Force max component initial, final = 0.611895 6.87623e-06 Final line search alpha, max atom move = 1 6.87623e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.056 | 27.056 | 27.056 | 0.0 | 92.17 Neigh | 0.75706 | 0.75706 | 0.75706 | 0.0 | 2.58 Comm | 0.42319 | 0.42319 | 0.42319 | 0.0 | 1.44 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.07 Other | | 1.097 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993438 -409.94537 -409.94537 -59.632823 701.35865 -595.56544 -284.69168 -409.94537 0 993500 -409.94583 -409.94583 3.2782567 -6.0260573 5.5826786 10.278149 -409.94583 0 993600 -409.94584 -409.94584 2.5661435 4.2276439 3.4645766 0.0062100312 -409.94584 0 993700 -409.94584 -409.94584 -0.48437665 0.61879957 -1.4170923 -0.65483725 -409.94584 0 993800 -409.94584 -409.94584 -0.030512657 -0.24742399 0.31818812 -0.1623021 -409.94584 0 993900 -409.94584 -409.94584 1.3502904e-05 -4.4130998e-05 4.7242579e-05 3.7397133e-05 -409.94584 0 994000 -409.94584 -409.94584 5.3099805e-07 -1.3330634e-06 2.5229347e-06 4.0312285e-07 -409.94584 0 994100 -409.94584 -409.94584 -3.2686628e-08 -8.3327719e-08 -1.4922131e-10 -1.4582944e-08 -409.94584 0 994200 -409.94584 -409.94584 -1.6916953e-08 -2.3797294e-08 -1.7463271e-08 -9.4902957e-09 -409.94584 0 994300 -409.94584 -409.94584 1.9007331e-09 3.799237e-09 -1.9241744e-09 3.8271368e-09 -409.94584 0 994349 -409.94584 -409.94584 -1.7657879e-10 -1.0559279e-09 -5.2910757e-12 5.3148263e-10 -409.94584 0 Loop time of 41.7473 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 = -409.945368667 -409.945840665 -409.945840665 Force two-norm initial, final = 0.822744 2.12994e-12 Force max component initial, final = 0.59604 8.96977e-13 Final line search alpha, max atom move = 1 8.96977e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.014 | 39.014 | 39.014 | 0.0 | 93.45 Neigh | 0.43838 | 0.43838 | 0.43838 | 0.0 | 1.05 Comm | 0.7178 | 0.7178 | 0.7178 | 0.0 | 1.72 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0024083 | 0.0024083 | 0.0024083 | 0.0 | 0.01 Other | | 1.574 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994349 -409.95103 -409.95103 -9.2592229 631.4585 -611.56719 -47.668976 -409.95103 0 994400 -409.95124 -409.95124 1.0626065 1.2551378 3.0183776 -1.0856958 -409.95124 0 994500 -409.95124 -409.95124 1.8528459 4.0098584 3.3135936 -1.7649142 -409.95124 0 994600 -409.95124 -409.95124 0.00050969984 0.010453278 -0.0046675253 -0.0042566533 -409.95124 0 994636 -409.95124 -409.95124 0.0053147368 -0.010770592 0.01002722 0.016687582 -409.95124 0 Loop time of 13.2108 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 = -409.951030095 -409.951239312 -409.951239312 Force two-norm initial, final = 0.748586 2.63688e-05 Force max component initial, final = 0.536613 1.41813e-05 Final line search alpha, max atom move = 1 1.41813e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.306 | 12.306 | 12.306 | 0.0 | 93.15 Neigh | 0.18043 | 0.18043 | 0.18043 | 0.0 | 1.37 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 1.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.01 Other | | 0.5899 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72546 ave 72546 max 72546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72546 Ave neighs/atom = 625.397 Neighbor list builds = 13 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 : 994636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994636 -409.92175 -409.92175 53.818192 510.8793 -604.45433 255.0296 -409.92175 0 994700 -409.92212 -409.92212 4.6445543 -13.499472 4.4276481 23.005487 -409.92212 0 994800 -409.92212 -409.92212 0.83971192 3.7314806 -3.3601052 2.1477604 -409.92212 0 994900 -409.92212 -409.92212 -0.071604682 0.016520043 -0.10858364 -0.12275045 -409.92212 0 995000 -409.92212 -409.92212 -2.2484941e-05 -0.0023447547 0.003509062 -0.0012317621 -409.92212 0 995100 -409.92212 -409.92212 -8.188339e-08 -9.4149523e-08 -1.1270227e-08 -1.4023042e-07 -409.92212 0 995200 -409.92212 -409.92212 9.1091782e-11 -3.2818166e-09 -4.2642443e-09 7.8193362e-09 -409.92212 0 995224 -409.92212 -409.92212 2.1971717e-09 -1.4051436e-09 -2.4306722e-09 1.0427331e-08 -409.92212 0 Loop time of 27.0487 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 = -409.921748075 -409.922124365 -409.922124365 Force two-norm initial, final = 0.710961 1.17638e-11 Force max component initial, final = 0.513661 8.86062e-12 Final line search alpha, max atom move = 1 8.86062e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.39 | 25.39 | 25.39 | 0.0 | 93.87 Neigh | 0.34469 | 0.34469 | 0.34469 | 0.0 | 1.27 Comm | 0.30486 | 0.30486 | 0.30486 | 0.0 | 1.13 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.08 Other | | 0.9869 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 995224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995224 -409.85357 -409.85357 129.33915 348.76839 -564.38258 603.63163 -409.85357 0 995300 -409.8548 -409.8548 7.5382966 38.395204 -10.161359 -5.6189546 -409.8548 0 995400 -409.85482 -409.85482 0.69561968 0.015056514 1.2934323 0.77837019 -409.85482 0 995500 -409.85482 -409.85482 1.4044644 -0.12690981 2.4968354 1.8434677 -409.85482 0 995600 -409.85482 -409.85482 0.017646149 0.41773802 -0.4914806 0.12668103 -409.85482 0 995700 -409.85482 -409.85482 0.0016223089 -0.013160289 -0.0050578948 0.023085111 -409.85482 0 995800 -409.85482 -409.85482 0.0011472012 0.003055015 0.0010092874 -0.00062269886 -409.85482 0 995900 -409.85482 -409.85482 3.2177835e-05 -1.7541957e-06 4.6539344e-05 5.1748356e-05 -409.85482 0 995937 -409.85482 -409.85482 -7.0243936e-07 -4.7954095e-06 -7.088441e-06 9.7765324e-06 -409.85482 0 Loop time of 32.9285 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.853566806 -409.854819436 -409.854819436 Force two-norm initial, final = 0.78217 1.10896e-08 Force max component initial, final = 0.512982 8.30737e-09 Final line search alpha, max atom move = 1 8.30737e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.861 | 30.861 | 30.861 | 0.0 | 93.72 Neigh | 0.56253 | 0.56253 | 0.56253 | 0.0 | 1.71 Comm | 0.25552 | 0.25552 | 0.25552 | 0.0 | 0.78 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.01 Other | | 1.248 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 995937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995937 -409.74722 -409.74722 203.73625 164.61619 -512.58267 959.17522 -409.74722 0 996000 -409.75002 -409.75002 -13.671571 2.9754093 -26.853533 -17.13659 -409.75002 0 996100 -409.75008 -409.75008 1.168332 2.3328816 -0.74065779 1.9127721 -409.75008 0 996200 -409.75008 -409.75008 0.93448335 0.20757537 2.1255783 0.47029636 -409.75008 0 996300 -409.75008 -409.75008 -0.16075338 -0.21365068 -0.12990518 -0.13870429 -409.75008 0 996374 -409.75008 -409.75008 0.0072802579 0.00065167084 0.033447765 -0.012258662 -409.75008 0 Loop time of 20.3311 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 = -409.747224544 -409.750079195 -409.750079195 Force two-norm initial, final = 0.974273 3.11149e-05 Force max component initial, final = 0.815209 2.84382e-05 Final line search alpha, max atom move = 1 2.84382e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 93.02 Neigh | 0.48473 | 0.48473 | 0.48473 | 0.0 | 2.38 Comm | 0.2055 | 0.2055 | 0.2055 | 0.0 | 1.01 Output | 0.020493 | 0.020493 | 0.020493 | 0.0 | 0.10 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.01 Other | | 0.7064 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 996374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996374 -409.60814 -409.60814 265.43349 -34.955907 -447.34809 1278.6045 -409.60814 0 996400 -409.61254 -409.61254 21.368827 -1.5683207 42.952476 22.722327 -409.61254 0 996500 -409.61297 -409.61297 0.97787858 -3.7907282 26.024113 -19.299749 -409.61297 0 996600 -409.61298 -409.61298 -1.3280251 2.0436553 -0.88870598 -5.1390246 -409.61298 0 996700 -409.61298 -409.61298 0.0022904228 0.23323168 -0.22186974 -0.0044906703 -409.61298 0 996800 -409.61298 -409.61298 0.0072939588 -0.0017962174 0.014067879 0.0096102145 -409.61298 0 996900 -409.61298 -409.61298 0.0010998557 0.00019631033 -0.0022501117 0.0053533686 -409.61298 0 997000 -409.61298 -409.61298 0.00033909752 0.0018994287 -0.0018731332 0.00099099704 -409.61298 0 997100 -409.61298 -409.61298 1.8271004e-05 4.6855931e-05 7.9208561e-05 -7.1251479e-05 -409.61298 0 997171 -409.61298 -409.61298 6.9918127e-09 1.130837e-08 1.1052319e-09 8.5618357e-09 -409.61298 0 Loop time of 36.8484 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 = -409.608139628 -409.612979885 -409.612979885 Force two-norm initial, final = 1.20765 1.98787e-11 Force max component initial, final = 1.08686 9.61511e-12 Final line search alpha, max atom move = 1 9.61511e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.47 | 34.47 | 34.47 | 0.0 | 93.55 Neigh | 0.67591 | 0.67591 | 0.67591 | 0.0 | 1.83 Comm | 0.43583 | 0.43583 | 0.43583 | 0.0 | 1.18 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.042675 | 0.042675 | 0.042675 | 0.0 | 0.12 Other | | 1.223 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997171 -409.44499 -409.44499 318.08395 -208.61573 -374.30133 1537.1689 -409.44499 0 997200 -409.45129 -409.45129 10.529987 69.417723 -26.253917 -11.573845 -409.45129 0 997300 -409.45169 -409.45169 20.605699 29.211026 33.317816 -0.71174521 -409.45169 0 997400 -409.4517 -409.4517 0.2416842 -0.6968595 0.050144158 1.3717679 -409.4517 0 997500 -409.4517 -409.4517 -0.11701966 -0.067882255 0.18081263 -0.46398937 -409.4517 0 997600 -409.4517 -409.4517 -0.044554578 0.49392695 -0.53180527 -0.095785418 -409.4517 0 997700 -409.4517 -409.4517 0.12354213 0.033867395 0.17006028 0.16669873 -409.4517 0 997742 -409.4517 -409.4517 -0.096276367 -0.17335391 0.0040065267 -0.11948172 -409.4517 0 Loop time of 26.7147 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 = -409.44498875 -409.451702424 -409.451702424 Force two-norm initial, final = 1.42377 0.000208441 Force max component initial, final = 1.30691 0.000147447 Final line search alpha, max atom move = 1 0.000147447 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.588 | 24.588 | 24.588 | 0.0 | 92.04 Neigh | 0.83065 | 0.83065 | 0.83065 | 0.0 | 3.11 Comm | 0.42202 | 0.42202 | 0.42202 | 0.0 | 1.58 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.8725 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 997742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997742 -409.2679 -409.2679 347.06022 -358.16145 -306.02053 1705.3626 -409.2679 0 997800 -409.27572 -409.27572 33.226778 38.156173 18.424472 43.099688 -409.27572 0 997900 -409.27589 -409.27589 -2.974547 -1.8430864 -5.6091246 -1.4714299 -409.27589 0 998000 -409.27589 -409.27589 0.32574121 -1.103809 1.4237133 0.65731925 -409.27589 0 998100 -409.27589 -409.27589 0.0063728222 -0.11081194 -0.002881677 0.13281208 -409.27589 0 998200 -409.27589 -409.27589 1.6199511e-05 0.00011512232 -0.00095092875 0.00088440496 -409.27589 0 998300 -409.27589 -409.27589 1.1825582e-05 1.5228243e-05 7.6368722e-06 1.261163e-05 -409.27589 0 998376 -409.27589 -409.27589 1.0010638e-07 7.0244155e-08 1.2631041e-07 1.0376457e-07 -409.27589 0 Loop time of 30.7163 on 1 procs for 634 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 = -409.267897157 -409.275890227 -409.275890227 Force two-norm initial, final = 1.57781 1.65105e-10 Force max component initial, final = 1.45028 1.07451e-10 Final line search alpha, max atom move = 1 1.07451e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.119 | 28.119 | 28.119 | 0.0 | 91.55 Neigh | 1.1215 | 1.1215 | 1.1215 | 0.0 | 3.65 Comm | 0.32914 | 0.32914 | 0.32914 | 0.0 | 1.07 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.01 Other | | 1.144 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 998376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998376 -409.08668 -409.08668 359.57152 -464.53236 -241.17215 1784.4191 -409.08668 0 998400 -409.09432 -409.09432 -15.369813 -15.607775 -7.0079965 -23.493668 -409.09432 0 998500 -409.09513 -409.09513 6.3345308 6.6614007 2.4236969 9.9184947 -409.09513 0 998600 -409.09515 -409.09515 0.076361148 -2.9914449 0.56452858 2.6559997 -409.09515 0 998700 -409.09515 -409.09515 -1.166169 -1.4947118 -0.76360105 -1.240194 -409.09515 0 998800 -409.09515 -409.09515 -0.23485109 -0.62721988 -1.5773935 1.5000601 -409.09515 0 998900 -409.09515 -409.09515 0.043732133 0.030745942 0.032815731 0.067634725 -409.09515 0 998922 -409.09515 -409.09515 0.0036626627 -0.010778259 -0.0053990624 0.027165309 -409.09515 0 Loop time of 26.8281 on 1 procs for 546 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 = -409.086679375 -409.095149593 -409.095149593 Force two-norm initial, final = 1.65665 3.0193e-05 Force max component initial, final = 1.51794 2.31033e-05 Final line search alpha, max atom move = 1 2.31033e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.416 | 24.416 | 24.416 | 0.0 | 91.01 Neigh | 1.1618 | 1.1618 | 1.1618 | 0.0 | 4.33 Comm | 0.32792 | 0.32792 | 0.32792 | 0.0 | 1.22 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.08 Other | | 0.8999 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998922 -408.90992 -408.90992 355.0087 -524.72625 -186.02079 1775.7732 -408.90992 0 999000 -408.91796 -408.91796 -19.599673 44.710558 -93.517849 -9.9917286 -408.91796 0 999100 -408.91807 -408.91807 7.7123906 10.382356 10.409672 2.3451445 -408.91807 0 999200 -408.91807 -408.91807 -1.8557037 1.6292035 -2.1959025 -5.000412 -408.91807 0 999300 -408.91807 -408.91807 0.73926717 2.5517122 1.102956 -1.4368667 -408.91807 0 999400 -408.91807 -408.91807 -0.72784496 -0.74990451 -0.95288163 -0.48074874 -408.91807 0 999500 -408.91807 -408.91807 0.52887145 0.44236545 0.64441617 0.49983272 -408.91807 0 999600 -408.91807 -408.91807 -0.06042695 -0.068041627 -0.046699298 -0.066539924 -408.91807 0 999616 -408.91807 -408.91807 -0.056796999 -0.073992097 -0.0011272868 -0.095271614 -408.91807 0 Loop time of 32.5598 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 = -408.909921684 -408.918073421 -408.918073421 Force two-norm initial, final = 1.65611 0.000105012 Force max component initial, final = 1.51105 8.10525e-05 Final line search alpha, max atom move = 1 8.10525e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.618 | 29.618 | 29.618 | 0.0 | 90.97 Neigh | 1.2011 | 1.2011 | 1.2011 | 0.0 | 3.69 Comm | 0.50379 | 0.50379 | 0.50379 | 0.0 | 1.55 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.021957 | 0.021957 | 0.021957 | 0.0 | 0.07 Other | | 1.214 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 104 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999616 -408.94719 -408.94719 -57.236415 3.7141109 109.7948 -285.21816 -408.94719 0 999700 -408.9474 -408.9474 -0.091181273 -14.90818 12.885556 1.7490805 -408.9474 0 999800 -408.94741 -408.94741 0.033042442 -0.094046202 0.011922314 0.18125121 -408.94741 0 999900 -408.94741 -408.94741 0.0060192632 0.04776002 -0.035316755 0.0056145247 -408.94741 0 1000000 -408.94741 -408.94741 0.00048901765 0.013690232 0.014107837 -0.026331016 -408.94741 0 1000082 -408.94741 -408.94741 2.5643507e-05 1.8082879e-05 3.6643221e-05 2.2204421e-05 -408.94741 0 Loop time of 21.2354 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 = -408.947191884 -408.947408976 -408.947408976 Force two-norm initial, final = 0.271205 3.96907e-08 Force max component initial, final = 0.242776 3.11876e-08 Final line search alpha, max atom move = 1 3.11876e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.828 | 19.828 | 19.828 | 0.0 | 93.37 Neigh | 0.36361 | 0.36361 | 0.36361 | 0.0 | 1.71 Comm | 0.23066 | 0.23066 | 0.23066 | 0.0 | 1.09 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.08 Other | | 0.7951 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1000082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000082 -408.77661 -408.77661 330.60705 -545.50933 -124.47086 1661.8014 -408.77661 0 1000100 -408.78257 -408.78257 -37.929664 -65.103987 -109.43708 60.752079 -408.78257 0 1000200 -408.78359 -408.78359 -18.514446 -7.8275526 -31.238606 -16.477179 -408.78359 0 1000300 -408.7836 -408.7836 0.15625605 1.4776615 -0.34353477 -0.66535857 -408.7836 0 1000400 -408.7836 -408.7836 0.36302166 1.219497 -0.38697452 0.25654255 -408.7836 0 1000500 -408.7836 -408.7836 -0.0049944343 -0.0022736514 0.024047231 -0.036756882 -408.7836 0 1000600 -408.7836 -408.7836 -0.0018764124 -0.0014386341 -0.0010247339 -0.0031658692 -408.7836 0 1000700 -408.7836 -408.7836 -2.1842061e-05 -3.8150078e-05 0.00031343507 -0.00034081118 -408.7836 0 1000800 -408.7836 -408.7836 -1.2476952e-06 -4.0518657e-06 -4.6516921e-06 4.9604724e-06 -408.7836 0 1000900 -408.7836 -408.7836 -8.1923119e-09 2.0017537e-08 -2.2924344e-08 -2.1670128e-08 -408.7836 0 1000934 -408.7836 -408.7836 -7.1794171e-08 -1.9820856e-07 1.6923093e-07 -1.8640489e-07 -408.7836 0 Loop time of 39.4491 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.776612024 -408.783602201 -408.783602201 Force two-norm initial, final = 1.55863 2.81392e-10 Force max component initial, final = 1.41444 1.68796e-10 Final line search alpha, max atom move = 1 1.68796e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.33 | 36.33 | 36.33 | 0.0 | 92.09 Neigh | 0.96452 | 0.96452 | 0.96452 | 0.0 | 2.44 Comm | 0.52588 | 0.52588 | 0.52588 | 0.0 | 1.33 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.022253 | 0.022253 | 0.022253 | 0.0 | 0.06 Other | | 1.606 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 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 : 1000934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000934 -408.62944 -408.62944 301.52351 -525.84389 -90.652034 1521.0664 -408.62944 0 1001000 -408.63507 -408.63507 -14.50979 -29.32721 -15.971916 1.7697572 -408.63507 0 1001100 -408.63519 -408.63519 -1.0447451 -1.1485479 -1.1920169 -0.79367045 -408.63519 0 1001200 -408.63519 -408.63519 0.45297079 0.354806 0.13552724 0.86857913 -408.63519 0 1001300 -408.63519 -408.63519 0.015593033 -0.040385221 -0.062917534 0.15008185 -408.63519 0 1001400 -408.63519 -408.63519 6.2158036e-06 2.5496469e-05 3.7344725e-05 -4.4193783e-05 -408.63519 0 1001500 -408.63519 -408.63519 3.4607738e-09 -1.0465068e-07 8.7501166e-08 2.7531834e-08 -408.63519 0 1001600 -408.63519 -408.63519 2.052016e-08 6.6340771e-08 -5.1079162e-09 3.2762586e-10 -408.63519 0 1001684 -408.63519 -408.63519 1.700959e-09 8.075725e-10 -3.8697004e-10 4.6822747e-09 -408.63519 0 Loop time of 34.8815 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 = -408.629441176 -408.635191206 -408.635191206 Force two-norm initial, final = 1.43168 4.79838e-12 Force max component initial, final = 1.29504 3.98592e-12 Final line search alpha, max atom move = 1 3.98592e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 92.12 Neigh | 0.99692 | 0.99692 | 0.99692 | 0.0 | 2.86 Comm | 0.46688 | 0.46688 | 0.46688 | 0.0 | 1.34 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0017135 | 0.0017135 | 0.0017135 | 0.0 | 0.00 Other | | 1.283 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 Neighbor list builds = 86 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 : 1001684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001684 -408.5021 -408.5021 261.34939 -479.90281 -64.743689 1328.6947 -408.5021 0 1001700 -408.50573 -408.50573 -30.863335 5.7263961 93.948324 -192.26472 -408.50573 0 1001800 -408.50642 -408.50642 11.187524 -13.84439 21.507838 25.899125 -408.50642 0 1001900 -408.50643 -408.50643 0.6617892 1.1411394 0.91279152 -0.068563321 -408.50643 0 1002000 -408.50643 -408.50643 0.28577186 -0.27120432 0.06252605 1.0659939 -408.50643 0 1002100 -408.50643 -408.50643 -0.22788453 -0.26585199 -0.10755621 -0.31024538 -408.50643 0 1002200 -408.50643 -408.50643 0.099239236 0.14076992 0.091838999 0.065108786 -408.50643 0 1002300 -408.50643 -408.50643 -0.0067295674 -0.007848535 -0.0082912996 -0.0040488674 -408.50643 0 1002400 -408.50643 -408.50643 -3.0387027e-05 -6.8993071e-05 2.0161858e-07 -2.2369629e-05 -408.50643 0 1002500 -408.50643 -408.50643 -4.3551125e-06 -3.2218216e-06 -4.9995703e-06 -4.8439457e-06 -408.50643 0 1002584 -408.50643 -408.50643 9.4078058e-08 1.0851471e-07 6.6996999e-08 1.0672247e-07 -408.50643 0 Loop time of 41.2944 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 = -408.502099201 -408.506426609 -408.506426609 Force two-norm initial, final = 1.25525 1.43314e-10 Force max component initial, final = 1.13157 9.24556e-11 Final line search alpha, max atom move = 1 9.24556e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.462 | 38.462 | 38.462 | 0.0 | 93.14 Neigh | 0.60264 | 0.60264 | 0.60264 | 0.0 | 1.46 Comm | 0.57567 | 0.57567 | 0.57567 | 0.0 | 1.39 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022414 | 0.022414 | 0.022414 | 0.0 | 0.05 Other | | 1.631 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71914 ave 71914 max 71914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71914 Ave neighs/atom = 619.948 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002584 -408.3974 -408.3974 216.15169 -409.12946 -43.543395 1101.1279 -408.3974 0 1002600 -408.39987 -408.39987 56.900475 140.92748 132.5071 -102.73315 -408.39987 0 1002700 -408.40034 -408.40034 -15.588608 -36.368134 -7.4726355 -2.9250547 -408.40034 0 1002800 -408.40034 -408.40034 0.13146266 1.8895367 -2.063895 0.56874629 -408.40034 0 1002900 -408.40034 -408.40034 0.060376856 0.12621262 -0.0519124 0.10683035 -408.40034 0 1003000 -408.40034 -408.40034 6.2913346e-05 -0.0007213058 -0.0012876958 0.0021977417 -408.40034 0 1003100 -408.40034 -408.40034 -1.1698158e-05 -1.2854474e-05 -9.6347582e-06 -1.2605243e-05 -408.40034 0 1003200 -408.40034 -408.40034 -8.5543976e-08 -3.2680303e-07 2.7848789e-07 -2.0831679e-07 -408.40034 0 1003300 -408.40034 -408.40034 1.2016774e-08 6.4190885e-09 1.0455956e-08 1.9175279e-08 -408.40034 0 1003326 -408.40034 -408.40034 -1.3939309e-09 4.5275121e-09 -9.5458526e-09 8.365477e-10 -408.40034 0 Loop time of 34.0616 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 = -408.397396171 -408.400341209 -408.400341209 Force two-norm initial, final = 1.04282 1.01949e-11 Force max component initial, final = 0.938 8.13289e-12 Final line search alpha, max atom move = 1 8.13289e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.77 | 31.77 | 31.77 | 0.0 | 93.27 Neigh | 0.61295 | 0.61295 | 0.61295 | 0.0 | 1.80 Comm | 0.4853 | 0.4853 | 0.4853 | 0.0 | 1.42 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.00 Other | | 1.191 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 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 : 1003326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003326 -408.31726 -408.31726 165.94754 -319.14939 -29.951571 846.9436 -408.31726 0 1003400 -408.31897 -408.31897 4.9865521 26.376022 -26.103738 14.687373 -408.31897 0 1003500 -408.319 -408.319 -0.8535738 -0.75425494 -0.50776619 -1.2987003 -408.319 0 1003600 -408.319 -408.319 0.086028058 0.80518767 0.19491305 -0.74201655 -408.319 0 1003700 -408.319 -408.319 0.085509838 0.68990816 -0.65564726 0.22226861 -408.319 0 1003800 -408.319 -408.319 -0.0010617708 -0.0088253806 0.0017079251 0.0039321429 -408.319 0 1003900 -408.319 -408.319 -0.00059010423 -0.00011324614 -0.0012881997 -0.00036886689 -408.319 0 Loop time of 26.5672 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.31726012 -408.318996535 -408.318996535 Force two-norm initial, final = 0.803155 1.24706e-06 Force max component initial, final = 0.721624 1.09772e-06 Final line search alpha, max atom move = 1 1.09772e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.556 | 24.556 | 24.556 | 0.0 | 92.43 Neigh | 0.77337 | 0.77337 | 0.77337 | 0.0 | 2.91 Comm | 0.25827 | 0.25827 | 0.25827 | 0.0 | 0.97 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.00 Other | | 0.9782 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 63 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 : 1003900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003900 -408.26294 -408.26294 113.55421 -217.4942 -18.790338 576.94716 -408.26294 0 1004000 -408.26374 -408.26374 -3.7863778 -3.7392731 -11.72659 4.1067299 -408.26374 0 1004100 -408.26374 -408.26374 -0.0045108076 -0.073754677 -0.11989935 0.1801216 -408.26374 0 1004200 -408.26374 -408.26374 0.049612868 -0.039458251 0.14756717 0.040729691 -408.26374 0 1004300 -408.26374 -408.26374 -0.00077107809 -0.00075770998 -0.00078403671 -0.00077148757 -408.26374 0 1004400 -408.26374 -408.26374 -1.023664e-08 3.114138e-08 3.5296978e-08 -9.7148279e-08 -408.26374 0 1004477 -408.26374 -408.26374 5.5021397e-08 8.8334285e-09 1.2098335e-07 3.5247413e-08 -408.26374 0 Loop time of 26.4942 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 = -408.262935249 -408.26374488 -408.26374488 Force two-norm initial, final = 0.54709 1.14046e-10 Force max component initial, final = 0.491659 1.03107e-10 Final line search alpha, max atom move = 1 1.03107e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.648 | 24.648 | 24.648 | 0.0 | 93.03 Neigh | 0.52438 | 0.52438 | 0.52438 | 0.0 | 1.98 Comm | 0.33762 | 0.33762 | 0.33762 | 0.0 | 1.27 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.05843 | 0.05843 | 0.05843 | 0.0 | 0.22 Other | | 0.9253 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 44 Dangerous builds = 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 : 1004477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004477 -408.23519 -408.23519 54.327834 -115.94672 -11.00684 289.93706 -408.23519 0 1004500 -408.23539 -408.23539 -3.9235021 -3.1968249 -14.470363 5.8966818 -408.23539 0 1004600 -408.23541 -408.23541 -0.85400339 -1.590611 0.58694395 -1.5583431 -408.23541 0 1004700 -408.23541 -408.23541 -0.2512811 0.00042294626 -0.32374576 -0.43052049 -408.23541 0 1004800 -408.23541 -408.23541 0.015109453 0.0063266772 0.036195011 0.0028066706 -408.23541 0 1004900 -408.23541 -408.23541 2.5509115e-05 6.2248419e-05 -2.3679066e-06 1.6646832e-05 -408.23541 0 1005000 -408.23541 -408.23541 9.7495165e-07 1.03626e-06 9.8637574e-07 9.0221926e-07 -408.23541 0 1005100 -408.23541 -408.23541 6.5151059e-09 2.764409e-08 4.9832768e-09 -1.3082049e-08 -408.23541 0 1005200 -408.23541 -408.23541 -1.8944596e-08 -4.0676983e-08 -1.7478361e-08 1.3215569e-09 -408.23541 0 1005214 -408.23541 -408.23541 -2.9017012e-09 -5.5630803e-09 -4.1164112e-09 9.7438795e-10 -408.23541 0 Loop time of 33.8057 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 = -408.235191544 -408.235411957 -408.235411957 Force two-norm initial, final = 0.277832 6.70275e-12 Force max component initial, final = 0.247105 4.7417e-12 Final line search alpha, max atom move = 1 4.7417e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.858 | 31.858 | 31.858 | 0.0 | 94.24 Neigh | 0.29639 | 0.29639 | 0.29639 | 0.0 | 0.88 Comm | 0.47882 | 0.47882 | 0.47882 | 0.0 | 1.42 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.07 Other | | 1.15 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 28 Dangerous builds = 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 : 1005214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005214 -408.23436 -408.23436 3.618633 -1.2181899 -1.0938708 13.16796 -408.23436 0 1005300 -408.23438 -408.23438 0.37046201 -0.44878444 3.282218 -1.7220475 -408.23438 0 1005400 -408.23438 -408.23438 0.024986113 0.083247897 0.092875589 -0.10116515 -408.23438 0 1005500 -408.23438 -408.23438 -0.0050361698 -0.014711959 0.025557414 -0.025953965 -408.23438 0 1005600 -408.23438 -408.23438 2.0208334e-05 -0.00072688226 -0.00070387498 0.0014913822 -408.23438 0 1005700 -408.23438 -408.23438 1.8784561e-06 -3.608429e-06 7.7563488e-06 1.4874487e-06 -408.23438 0 1005796 -408.23438 -408.23438 -2.7494781e-09 -8.3836937e-09 -5.5128751e-09 5.6481345e-09 -408.23438 0 Loop time of 26.4157 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 = -408.234364924 -408.234380372 -408.234380372 Force two-norm initial, final = 0.0237336 1.65044e-11 Force max component initial, final = 0.0112233 7.1456e-12 Final line search alpha, max atom move = 1 7.1456e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.884 | 24.884 | 24.884 | 0.0 | 94.20 Neigh | 0.048832 | 0.048832 | 0.048832 | 0.0 | 0.18 Comm | 0.42666 | 0.42666 | 0.42666 | 0.0 | 1.62 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.00 Other | | 1.054 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 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 : 1005796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005796 -408.26047 -408.26047 -50.552162 106.658 8.0673154 -266.38181 -408.26047 0 1005800 -408.26059 -408.26059 114.25166 147.81505 122.74935 72.190583 -408.26059 0 1005900 -408.26066 -408.26066 3.9539406 1.4149039 6.6019672 3.8449506 -408.26066 0 1006000 -408.26066 -408.26066 1.3708253 -1.565903 3.2844391 2.3939397 -408.26066 0 1006100 -408.26066 -408.26066 1.5432339 0.23123861 0.32711826 4.0713449 -408.26066 0 1006200 -408.26066 -408.26066 -0.14311839 -0.42737009 -0.5600907 0.5581056 -408.26066 0 1006300 -408.26066 -408.26066 -0.036613236 -0.070361532 -0.053320102 0.013841925 -408.26066 0 1006400 -408.26066 -408.26066 0.00036887014 0.00022207001 -0.00032965029 0.0012141907 -408.26066 0 1006500 -408.26066 -408.26066 2.4107682e-05 -0.00028293561 -0.00021232958 0.00056758824 -408.26066 0 1006585 -408.26066 -408.26066 -1.7708126e-08 1.0888503e-08 -5.6718592e-08 -7.2942892e-09 -408.26066 0 Loop time of 35.7708 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 = -408.260471217 -408.260661971 -408.260661971 Force two-norm initial, final = 0.255255 1.1193e-10 Force max component initial, final = 0.227043 4.83407e-11 Final line search alpha, max atom move = 1 4.83407e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.666 | 33.666 | 33.666 | 0.0 | 94.12 Neigh | 0.27642 | 0.27642 | 0.27642 | 0.0 | 0.77 Comm | 0.43029 | 0.43029 | 0.43029 | 0.0 | 1.20 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.06 Other | | 1.375 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 24 Dangerous builds = 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 : 1006585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006585 -408.31317 -408.31317 -105.022 209.24332 16.462136 -540.77145 -408.31317 0 1006600 -408.31376 -408.31376 -0.17973579 -58.473444 38.075541 19.858696 -408.31376 0 1006700 -408.3139 -408.3139 -1.0449658 0.51971926 5.2042723 -8.8588889 -408.3139 0 1006800 -408.31391 -408.31391 -0.97949455 -1.5575005 -1.1170064 -0.26397676 -408.31391 0 1006900 -408.31391 -408.31391 -0.65374099 -0.57509123 -1.1585558 -0.22757588 -408.31391 0 1007000 -408.31391 -408.31391 -0.018109414 -0.0048331558 -0.030599608 -0.018895476 -408.31391 0 1007100 -408.31391 -408.31391 -0.015685047 -0.032260742 -9.8684628e-05 -0.014695715 -408.31391 0 1007149 -408.31391 -408.31391 0.00050235948 0.0011749013 -0.00095908447 0.0012912616 -408.31391 0 Loop time of 25.9485 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 = -408.313172255 -408.313908868 -408.313908868 Force two-norm initial, final = 0.514382 3.25324e-06 Force max component initial, final = 0.460886 1.10056e-06 Final line search alpha, max atom move = 1 1.10056e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.038 | 24.038 | 24.038 | 0.0 | 92.64 Neigh | 0.54778 | 0.54778 | 0.54778 | 0.0 | 2.11 Comm | 0.43764 | 0.43764 | 0.43764 | 0.0 | 1.69 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.00 Other | | 0.9234 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 44 Dangerous builds = 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 : 1007149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007149 -408.39172 -408.39172 -157.94158 299.55318 26.763716 -800.14162 -408.39172 0 1007200 -408.39324 -408.39324 0.91745065 89.492457 -103.01211 16.272005 -408.39324 0 1007300 -408.39333 -408.39333 1.8664423 2.9225537 2.2045386 0.47223465 -408.39333 0 1007400 -408.39333 -408.39333 -0.28424903 -0.27907736 -1.5157749 0.94210517 -408.39333 0 1007500 -408.39333 -408.39333 0.22196942 0.16052671 0.23172404 0.2736575 -408.39333 0 1007600 -408.39333 -408.39333 -0.0074984798 0.019464827 -0.00051748747 -0.041442779 -408.39333 0 1007700 -408.39333 -408.39333 -1.2991528e-05 -0.00028710729 0.00014452093 0.00010361179 -408.39333 0 1007800 -408.39333 -408.39333 9.3187323e-05 3.1438813e-05 0.00013591309 0.00011221006 -408.39333 0 1007900 -408.39333 -408.39333 2.6171622e-06 2.4171235e-06 2.0704641e-06 3.3638991e-06 -408.39333 0 1008000 -408.39333 -408.39333 1.2630979e-08 1.7310082e-08 -1.0978617e-08 3.1561473e-08 -408.39333 0 1008072 -408.39333 -408.39333 4.9338214e-09 -9.1520609e-10 1.0565269e-09 1.4660143e-08 -408.39333 0 Loop time of 42.7349 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.391719214 -408.393332465 -408.393332465 Force two-norm initial, final = 0.757851 1.27511e-11 Force max component initial, final = 0.681867 1.24939e-11 Final line search alpha, max atom move = 1 1.24939e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.71 | 39.71 | 39.71 | 0.0 | 92.92 Neigh | 0.98511 | 0.98511 | 0.98511 | 0.0 | 2.31 Comm | 0.42272 | 0.42272 | 0.42272 | 0.0 | 0.99 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.05 Other | | 1.594 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 80 Dangerous builds = 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 : 1008072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008072 -408.49491 -408.49491 -201.75641 385.29586 42.003399 -1032.5685 -408.49491 0 1008100 -408.4973 -408.4973 28.538921 -26.087543 120.48737 -8.7830597 -408.4973 0 1008200 -408.49764 -408.49764 -9.8393879 -6.7586382 -12.478115 -10.28141 -408.49764 0 1008300 -408.49765 -408.49765 -1.186467 -0.89869204 -1.0950412 -1.5656677 -408.49765 0 1008400 -408.49765 -408.49765 -2.2137948 -2.2381009 -3.1181515 -1.285132 -408.49765 0 1008500 -408.49765 -408.49765 1.0154194 1.3503034 1.1062988 0.58965596 -408.49765 0 1008600 -408.49765 -408.49765 0.0022595247 -0.029743316 0.0072079833 0.029313907 -408.49765 0 1008700 -408.49765 -408.49765 0.00054801829 -0.0094685438 -0.00013741845 0.011250017 -408.49765 0 1008800 -408.49765 -408.49765 9.9117904e-07 3.1183471e-06 2.5887012e-06 -2.7335112e-06 -408.49765 0 1008850 -408.49765 -408.49765 -1.336378e-08 -8.6845249e-08 1.9710051e-07 -1.5034661e-07 -408.49765 0 Loop time of 36.0457 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.494907757 -408.497650792 -408.497650792 Force two-norm initial, final = 0.978154 2.80233e-10 Force max component initial, final = 0.879796 1.67914e-10 Final line search alpha, max atom move = 1 1.67914e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.25 | 33.25 | 33.25 | 0.0 | 92.24 Neigh | 0.92114 | 0.92114 | 0.92114 | 0.0 | 2.56 Comm | 0.48042 | 0.48042 | 0.48042 | 0.0 | 1.33 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.00 Other | | 1.392 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 1008850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008850 -408.62082 -408.62082 -247.56413 441.72333 59.493483 -1243.9092 -408.62082 0 1008900 -408.62462 -408.62462 -8.7502003 8.2926256 49.461403 -84.00463 -408.62462 0 1009000 -408.62486 -408.62486 -0.043539629 -29.99444 -1.3785469 31.242368 -408.62486 0 1009100 -408.62487 -408.62487 1.6084425 2.9156308 2.2380484 -0.32835172 -408.62487 0 1009200 -408.62487 -408.62487 -1.6209153 -1.3863938 -0.98737238 -2.4889796 -408.62487 0 1009300 -408.62487 -408.62487 0.0047607481 -0.089836694 0.0031737308 0.10094521 -408.62487 0 1009400 -408.62487 -408.62487 -7.2438674e-05 0.00012225358 0.00024058594 -0.00058015554 -408.62487 0 1009500 -408.62487 -408.62487 -9.9285816e-06 -1.9733564e-05 -9.3361937e-06 -7.1598721e-07 -408.62487 0 1009600 -408.62487 -408.62487 -2.5266243e-08 -8.7980881e-09 -4.2855142e-08 -2.41455e-08 -408.62487 0 1009678 -408.62487 -408.62487 -6.3877545e-09 -2.9213691e-09 2.9367721e-10 -1.6535572e-08 -408.62487 0 Loop time of 38.5723 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.620820341 -408.624869604 -408.624869604 Force two-norm initial, final = 1.1724 1.67238e-11 Force max component initial, final = 1.05965 1.40877e-11 Final line search alpha, max atom move = 1 1.40877e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.021 | 35.021 | 35.021 | 0.0 | 90.79 Neigh | 1.2918 | 1.2918 | 1.2918 | 0.0 | 3.35 Comm | 0.87159 | 0.87159 | 0.87159 | 0.0 | 2.26 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0018809 | 0.0018809 | 0.0018809 | 0.0 | 0.00 Other | | 1.386 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 1009678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009678 -408.76668 -408.76668 -282.63254 486.17393 82.814777 -1416.8863 -408.76668 0 1009700 -408.77117 -408.77117 -85.490423 57.843915 -207.24048 -107.0747 -408.77117 0 1009800 -408.77203 -408.77203 -24.224136 -65.826514 59.72544 -66.571334 -408.77203 0 1009900 -408.77205 -408.77205 -0.54277745 6.8505495 -3.3396191 -5.1392628 -408.77205 0 1010000 -408.77205 -408.77205 0.070433026 -0.32206038 1.2688734 -0.73551394 -408.77205 0 1010100 -408.77205 -408.77205 0.37714713 1.6429795 -0.86015525 0.34861713 -408.77205 0 1010200 -408.77205 -408.77205 -0.069463023 -0.08440242 -0.069260365 -0.054726282 -408.77205 0 1010300 -408.77205 -408.77205 -0.010059482 -0.019965432 -0.0071963011 -0.0030167135 -408.77205 0 1010400 -408.77205 -408.77205 9.2673739e-05 -0.00028252381 0.00044343719 0.00011710784 -408.77205 0 1010500 -408.77205 -408.77205 1.2867238e-06 4.5464011e-06 3.0308236e-06 -3.7170533e-06 -408.77205 0 1010600 -408.77205 -408.77205 8.5534937e-10 -2.2518429e-09 7.8747922e-09 -3.0569012e-09 -408.77205 0 1010618 -408.77205 -408.77205 -7.5362235e-09 -1.2605257e-08 -6.7441294e-09 -3.2592837e-09 -408.77205 0 Loop time of 43.5767 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.76668062 -408.772053021 -408.772053021 Force two-norm initial, final = 1.33179 1.2746e-11 Force max component initial, final = 1.2067 1.07301e-11 Final line search alpha, max atom move = 1 1.07301e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.203 | 40.203 | 40.203 | 0.0 | 92.26 Neigh | 1.1698 | 1.1698 | 1.1698 | 0.0 | 2.68 Comm | 0.70765 | 0.70765 | 0.70765 | 0.0 | 1.62 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0021584 | 0.0021584 | 0.0021584 | 0.0 | 0.00 Other | | 1.493 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 99 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 : 1010618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010618 -408.9285 -408.9285 -307.03756 506.12202 113.70477 -1540.9395 -408.9285 0 1010700 -408.93484 -408.93484 55.019738 25.596816 54.741062 84.721337 -408.93484 0 1010800 -408.93503 -408.93503 -11.378928 -7.1848133 -21.432465 -5.5195062 -408.93503 0 1010900 -408.93504 -408.93504 4.336485 6.735973 1.0039521 5.26953 -408.93504 0 1011000 -408.93504 -408.93504 0.039429649 -0.0053162548 -0.069874661 0.19347986 -408.93504 0 1011017 -408.93504 -408.93504 -0.037156437 -0.087025487 0.0085986298 -0.033042454 -408.93504 0 Loop time of 19.0743 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 = -408.928497282 -408.935036264 -408.935036264 Force two-norm initial, final = 1.44443 8.46857e-05 Force max component initial, final = 1.31198 7.40553e-05 Final line search alpha, max atom move = 1 7.40553e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.922 | 16.922 | 16.922 | 0.0 | 88.71 Neigh | 1.077 | 1.077 | 1.077 | 0.0 | 5.65 Comm | 0.35836 | 0.35836 | 0.35836 | 0.0 | 1.88 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.00 Other | | 0.7162 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1011017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011017 -409.1009 -409.1009 -321.68246 490.63874 152.50551 -1608.1916 -409.1009 0 1011100 -409.10799 -409.10799 39.810326 67.891241 4.7701877 46.76955 -409.10799 0 1011200 -409.10823 -409.10823 1.1641962 1.6226229 3.7925136 -1.9225477 -409.10823 0 1011300 -409.10824 -409.10824 0.50677371 1.0193379 0.46120743 0.039775834 -409.10824 0 1011400 -409.10824 -409.10824 0.47339325 0.051271764 0.74485538 0.62405262 -409.10824 0 1011500 -409.10824 -409.10824 -0.012482105 0.059167129 -0.038878072 -0.057735374 -409.10824 0 1011600 -409.10824 -409.10824 0.021553829 0.013941764 -0.0051947724 0.055914496 -409.10824 0 1011674 -409.10824 -409.10824 -0.0066038594 -0.1451575 0.0078239118 0.11752201 -409.10824 0 Loop time of 30.8959 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 = -409.100899291 -409.108237057 -409.108237057 Force two-norm initial, final = 1.50131 0.000165916 Force max component initial, final = 1.36883 0.000123484 Final line search alpha, max atom move = 1 0.000123484 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.837 | 27.837 | 27.837 | 0.0 | 90.10 Neigh | 1.3212 | 1.3212 | 1.3212 | 0.0 | 4.28 Comm | 0.51707 | 0.51707 | 0.51707 | 0.0 | 1.67 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.01 Other | | 1.219 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1011674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011674 -409.27693 -409.27693 -325.32608 437.77148 198.06431 -1611.814 -409.27693 0 1011700 -409.28373 -409.28373 54.418814 315.89786 -114.75035 -37.891065 -409.28373 0 1011800 -409.2845 -409.2845 -12.234981 -15.095774 -5.9888272 -15.620343 -409.2845 0 1011900 -409.28451 -409.28451 2.3883161 1.5969743 0.30540487 5.2625689 -409.28451 0 1012000 -409.28452 -409.28452 0.77371367 1.1396297 -0.39759512 1.5791064 -409.28452 0 1012100 -409.28452 -409.28452 -0.00070063821 -0.29641314 0.11955684 0.17475438 -409.28452 0 1012200 -409.28452 -409.28452 -0.00054183241 -0.00089208906 0.0033799664 -0.0041133746 -409.28452 0 1012279 -409.28452 -409.28452 0.0027369398 0.0078711365 0.0083290526 -0.0079893698 -409.28452 0 Loop time of 28.4545 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 = -409.276934998 -409.28451515 -409.28451515 Force two-norm initial, final = 1.49713 1.22089e-05 Force max component initial, final = 1.3715 7.08528e-06 Final line search alpha, max atom move = 1 7.08528e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.924 | 25.924 | 25.924 | 0.0 | 91.11 Neigh | 1.0645 | 1.0645 | 1.0645 | 0.0 | 3.74 Comm | 0.37886 | 0.37886 | 0.37886 | 0.0 | 1.33 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.00 Other | | 1.086 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1012279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012279 -409.44809 -409.44809 -313.23368 344.04569 254.08004 -1537.8268 -409.44809 0 1012300 -409.45429 -409.45429 2.730847 30.513391 33.639444 -55.960294 -409.45429 0 1012400 -409.45518 -409.45518 2.0475492 4.2412701 -1.9773827 3.8787602 -409.45518 0 1012500 -409.45518 -409.45518 -0.4777524 -1.1857389 1.0275032 -1.2750215 -409.45518 0 1012600 -409.45519 -409.45519 -0.20655624 0.43317787 -1.1466334 0.093786771 -409.45519 0 1012700 -409.45519 -409.45519 -0.059900886 0.032085709 -0.012897895 -0.19889047 -409.45519 0 1012800 -409.45519 -409.45519 -0.18504611 -0.12809674 -0.19445011 -0.23259149 -409.45519 0 1012900 -409.45519 -409.45519 0.070644839 0.091366874 0.11594033 0.0046273114 -409.45519 0 1013000 -409.45519 -409.45519 -0.0047595797 0.021090632 0.0034335503 -0.038802921 -409.45519 0 1013002 -409.45519 -409.45519 0.16123445 0.178294 0.14870271 0.15670666 -409.45519 0 Loop time of 33.5458 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 = -409.448087846 -409.455185828 -409.455185828 Force two-norm initial, final = 1.42239 0.000239428 Force max component initial, final = 1.30815 0.000151591 Final line search alpha, max atom move = 1 0.000151591 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.071 | 31.071 | 31.071 | 0.0 | 92.62 Neigh | 0.9118 | 0.9118 | 0.9118 | 0.0 | 2.72 Comm | 0.48288 | 0.48288 | 0.48288 | 0.0 | 1.44 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.07 Other | | 1.058 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013002 -409.60472 -409.60472 -284.54856 211.97739 318.20983 -1383.8329 -409.60472 0 1013100 -409.6106 -409.6106 -8.2243521 -5.1612249 -4.8930655 -14.618766 -409.6106 0 1013200 -409.61062 -409.61062 1.6231385 0.88048789 3.035259 0.95366867 -409.61062 0 1013300 -409.61062 -409.61062 0.14387544 0.052992633 0.8182047 -0.43957101 -409.61062 0 1013400 -409.61062 -409.61062 -0.64420347 -0.4572024 -0.67908118 -0.79632681 -409.61062 0 1013500 -409.61062 -409.61062 0.013495957 0.028214849 0.034208785 -0.021935764 -409.61062 0 1013600 -409.61062 -409.61062 0.00070675226 0.00080463664 -0.00011324259 0.0014288627 -409.61062 0 1013700 -409.61062 -409.61062 4.5241622e-05 9.2908112e-06 2.2163818e-05 0.00010427024 -409.61062 0 1013800 -409.61062 -409.61062 6.3328685e-08 9.1086065e-10 1.0639283e-07 8.2682368e-08 -409.61062 0 1013892 -409.61062 -409.61062 1.2587015e-09 1.4837449e-09 1.3568487e-09 9.3551103e-10 -409.61062 0 Loop time of 40.936 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604722524 -409.61062405 -409.61062405 Force two-norm initial, final = 1.28021 2.67841e-12 Force max component initial, final = 1.17683 1.26129e-12 Final line search alpha, max atom move = 1 1.26129e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.089 | 38.089 | 38.089 | 0.0 | 93.04 Neigh | 0.78255 | 0.78255 | 0.78255 | 0.0 | 1.91 Comm | 0.52307 | 0.52307 | 0.52307 | 0.0 | 1.28 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.01 Other | | 1.539 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 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 : 1013892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013892 -409.73702 -409.73702 -238.33941 50.36907 386.3394 -1151.7267 -409.73702 0 1013900 -409.73979 -409.73979 -49.280963 302.95672 -168.36545 -282.43416 -409.73979 0 1014000 -409.74113 -409.74113 -25.199121 -8.9261436 -9.7274488 -56.943771 -409.74113 0 1014100 -409.7412 -409.7412 5.8504163 8.9774184 8.4026586 0.17117191 -409.7412 0 1014200 -409.74121 -409.74121 -2.3762127 -1.1453402 -6.4783561 0.49505814 -409.74121 0 1014300 -409.74121 -409.74121 -0.59827893 -1.3568924 0.10465632 -0.5426007 -409.74121 0 1014400 -409.74121 -409.74121 0.046792042 -0.044339541 0.078409267 0.1063064 -409.74121 0 1014500 -409.74121 -409.74121 0.015109968 0.023130617 0.033561595 -0.011362308 -409.74121 0 1014600 -409.74121 -409.74121 3.2785339e-05 -0.0018735457 0.0023790711 -0.00040716932 -409.74121 0 1014656 -409.74121 -409.74121 -0.00045910177 -0.00011333162 -0.00016177022 -0.0011022035 -409.74121 0 Loop time of 36.6641 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737015839 -409.741207322 -409.741207322 Force two-norm initial, final = 1.08324 9.63425e-07 Force max component initial, final = 0.979208 9.37302e-07 Final line search alpha, max atom move = 1 9.37302e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.779 | 32.779 | 32.779 | 0.0 | 89.40 Neigh | 2.0171 | 2.0171 | 2.0171 | 0.0 | 5.50 Comm | 0.6382 | 0.6382 | 0.6382 | 0.0 | 1.74 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.00 Other | | 1.227 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 172 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 : 1014656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014656 -409.83652 -409.83652 -182.23259 -141.99585 454.06796 -858.76989 -409.83652 0 1014700 -409.83878 -409.83878 -21.910719 -29.690666 -22.05844 -13.98305 -409.83878 0 1014800 -409.83891 -409.83891 5.8432008 5.9282086 10.316783 1.2846106 -409.83891 0 1014900 -409.83891 -409.83891 -1.5592719 1.4824084 -0.078206633 -6.0820176 -409.83891 0 1015000 -409.83891 -409.83891 -0.4853004 0.32685602 0.35127807 -2.1340353 -409.83891 0 1015100 -409.83891 -409.83891 0.36362355 0.051432219 0.72654901 0.31288941 -409.83891 0 1015200 -409.83891 -409.83891 0.024323598 0.0064334784 0.036403327 0.030133989 -409.83891 0 1015300 -409.83891 -409.83891 0.0052855026 0.0054062129 0.014494017 -0.0040437224 -409.83891 0 1015375 -409.83891 -409.83891 -2.5131613e-05 4.7821442e-05 -9.5195782e-05 -2.8020498e-05 -409.83891 0 Loop time of 33.2461 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 = -409.836517193 -409.838912831 -409.838912831 Force two-norm initial, final = 0.869309 3.13484e-07 Force max component initial, final = 0.729991 8.08921e-08 Final line search alpha, max atom move = 1 8.08921e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.684 | 30.684 | 30.684 | 0.0 | 92.29 Neigh | 0.90682 | 0.90682 | 0.90682 | 0.0 | 2.73 Comm | 0.5036 | 0.5036 | 0.5036 | 0.0 | 1.51 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.042362 | 0.042362 | 0.042362 | 0.0 | 0.13 Other | | 1.109 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015375 -409.89796 -409.89796 -110.73574 -324.67546 512.38855 -519.92031 -409.89796 0 1015400 -409.89886 -409.89886 -95.854496 -96.360728 -116.80328 -74.399485 -409.89886 0 1015500 -409.89894 -409.89894 -1.2326128 -2.7934564 7.8480077 -8.7523897 -409.89894 0 1015600 -409.89894 -409.89894 -1.0577089 -1.2401803 -1.7239731 -0.20897329 -409.89894 0 1015700 -409.89894 -409.89894 -0.5472935 -1.4521582 -0.68408528 0.49436294 -409.89894 0 1015800 -409.89894 -409.89894 0.18842058 -0.81586716 0.51770305 0.86342585 -409.89894 0 1015900 -409.89894 -409.89894 0.012355131 -0.022199337 -0.087768886 0.14703362 -409.89894 0 1016000 -409.89894 -409.89894 0.021907366 0.018590868 0.062797185 -0.015665955 -409.89894 0 1016100 -409.89894 -409.89894 0.014463294 0.014243313 0.0135899 0.01555667 -409.89894 0 1016200 -409.89894 -409.89894 9.6921967e-07 1.3032158e-05 -6.1925619e-07 -9.505243e-06 -409.89894 0 1016300 -409.89894 -409.89894 -1.1976522e-08 -7.5222534e-08 -1.2678521e-07 1.6607818e-07 -409.89894 0 1016400 -409.89894 -409.89894 -4.8127395e-09 -4.3335947e-10 -5.8672511e-09 -8.1376079e-09 -409.89894 0 1016451 -409.89894 -409.89894 1.7884983e-09 1.4061282e-09 3.2490469e-09 7.1031978e-10 -409.89894 0 Loop time of 49.5739 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89796468 -409.898943759 -409.898943759 Force two-norm initial, final = 0.695667 9.06451e-12 Force max component initial, final = 0.441891 2.76047e-12 Final line search alpha, max atom move = 1 2.76047e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.226 | 46.226 | 46.226 | 0.0 | 93.25 Neigh | 0.91139 | 0.91139 | 0.91139 | 0.0 | 1.84 Comm | 0.69786 | 0.69786 | 0.69786 | 0.0 | 1.41 Output | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.00 Modify | 0.035053 | 0.035053 | 0.035053 | 0.0 | 0.07 Other | | 1.703 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 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 : 1016451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016451 -409.92057 -409.92057 -41.962371 -492.39098 554.95847 -188.4546 -409.92057 0 1016500 -409.92083 -409.92083 -1.0571807 -1.3369762 2.2048368 -4.0394028 -409.92083 0 1016600 -409.92083 -409.92083 0.096449645 1.5256954 -1.7514502 0.51510383 -409.92083 0 1016700 -409.92083 -409.92083 -0.071595651 -0.18476317 0.17634866 -0.20637244 -409.92083 0 1016800 -409.92083 -409.92083 0.032644873 0.039599128 0.021890016 0.036445475 -409.92083 0 1016900 -409.92083 -409.92083 -0.0017051465 0.0012158869 -0.0030628667 -0.0032684598 -409.92083 0 1017000 -409.92083 -409.92083 1.5165239e-07 1.9374121e-07 2.9426692e-07 -3.3050964e-08 -409.92083 0 1017023 -409.92083 -409.92083 -2.8332255e-08 2.8888159e-07 -4.2593232e-07 5.2053964e-08 -409.92083 0 Loop time of 25.9311 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 = -409.920565071 -409.9208317 -409.9208317 Force two-norm initial, final = 0.653276 5.56338e-10 Force max component initial, final = 0.471631 3.61857e-10 Final line search alpha, max atom move = 1 3.61857e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.407 | 24.407 | 24.407 | 0.0 | 94.12 Neigh | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.53 Comm | 0.41453 | 0.41453 | 0.41453 | 0.0 | 1.60 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.00 Other | | 0.9694 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1017023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017023 -409.90832 -409.90832 23.944484 -619.23611 575.31373 115.75583 -409.90832 0 1017100 -409.90855 -409.90855 -2.8546224 4.1653132 -8.6212823 -4.107898 -409.90855 0 1017200 -409.90855 -409.90855 0.4936521 1.3638031 0.60163915 -0.48448598 -409.90855 0 1017300 -409.90855 -409.90855 0.0273643 -0.1603538 0.021000229 0.22144647 -409.90855 0 1017400 -409.90855 -409.90855 0.03845995 0.04258537 0.037634395 0.035160084 -409.90855 0 1017427 -409.90855 -409.90855 -0.00040948846 -0.0039288569 -0.0018039831 0.0045043747 -409.90855 0 Loop time of 18.3522 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 = -409.90832407 -409.908551553 -409.908551553 Force two-norm initial, final = 0.726082 7.60653e-06 Force max component initial, final = 0.52624 3.82782e-06 Final line search alpha, max atom move = 1 3.82782e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.195 | 17.195 | 17.195 | 0.0 | 93.69 Neigh | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.93 Comm | 0.27994 | 0.27994 | 0.27994 | 0.0 | 1.53 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.021359 | 0.021359 | 0.021359 | 0.0 | 0.12 Other | | 0.685 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71638 ave 71638 max 71638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71638 Ave neighs/atom = 617.569 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 : 1017427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017427 -409.8689 -409.8689 73.412993 -700.55628 569.57579 351.21947 -409.8689 0 1017500 -409.86947 -409.86947 -12.803901 -10.231879 2.7627508 -30.942574 -409.86947 0 1017600 -409.86948 -409.86948 -1.2456766 0.91520422 -3.7867346 -0.86549957 -409.86948 0 1017700 -409.86948 -409.86948 -0.41673879 0.81741338 -1.2344338 -0.83319589 -409.86948 0 1017800 -409.86948 -409.86948 0.61769095 1.0356817 0.12498417 0.69240696 -409.86948 0 1017900 -409.86948 -409.86948 0.018859487 0.021321397 0.013190079 0.022066986 -409.86948 0 1018000 -409.86948 -409.86948 -8.5151723e-05 -0.0005289909 -0.00015211459 0.00042565032 -409.86948 0 1018099 -409.86948 -409.86948 1.5608903e-05 1.441274e-05 -1.9350565e-05 5.1764533e-05 -409.86948 0 Loop time of 31.0441 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 = -409.868897451 -409.869481378 -409.869481378 Force two-norm initial, final = 0.8296 5.27993e-08 Force max component initial, final = 0.595358 4.39882e-08 Final line search alpha, max atom move = 1 4.39882e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.787 | 28.787 | 28.787 | 0.0 | 92.73 Neigh | 0.67953 | 0.67953 | 0.67953 | 0.0 | 2.19 Comm | 0.38553 | 0.38553 | 0.38553 | 0.0 | 1.24 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.07 Other | | 1.17 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1018099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018099 -409.81179 -409.81179 111.09945 -722.22473 542.88249 512.64059 -409.81179 0 1018100 -409.81203 -409.81203 -127.4761 -117.75955 -26.975102 -237.69364 -409.81203 0 1018200 -409.81278 -409.81278 1.9873139 0.7498606 1.8168976 3.3951836 -409.81278 0 1018300 -409.81278 -409.81278 0.29642479 0.20557268 -0.38267258 1.0663743 -409.81278 0 1018368 -409.81278 -409.81278 0.054482278 -0.03225734 0.1355991 0.060105078 -409.81278 0 Loop time of 12.7031 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811791847 -409.812781306 -409.812781306 Force two-norm initial, final = 0.894907 0.000183718 Force max component initial, final = 0.613806 0.00011522 Final line search alpha, max atom move = 1 0.00011522 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 90.37 Neigh | 0.50365 | 0.50365 | 0.50365 | 0.0 | 3.96 Comm | 0.27303 | 0.27303 | 0.27303 | 0.0 | 2.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.29 Other | | 0.4088 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1018368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018368 -409.74663 -409.74663 124.87118 -699.55675 486.28403 587.88625 -409.74663 0 1018400 -409.74775 -409.74775 0.64839055 -3.9916726 -12.323339 18.260183 -409.74775 0 1018500 -409.74783 -409.74783 2.3135423 -10.844256 8.2915654 9.4933174 -409.74783 0 1018600 -409.74783 -409.74783 0.0060784378 -0.14758376 -0.42983589 0.59565496 -409.74783 0 1018700 -409.74783 -409.74783 0.01232335 0.028874323 0.0013943958 0.0067013317 -409.74783 0 1018800 -409.74783 -409.74783 -6.7240113e-08 -3.6982291e-06 3.9255809e-06 -4.2907217e-07 -409.74783 0 1018806 -409.74783 -409.74783 -3.9941711e-08 -2.8018161e-07 1.7354741e-07 -1.3190925e-08 -409.74783 0 Loop time of 20.5463 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 = -409.746634141 -409.747834043 -409.747834043 Force two-norm initial, final = 0.895535 3.56161e-10 Force max component initial, final = 0.59459 2.38248e-10 Final line search alpha, max atom move = 1 2.38248e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.655 | 18.655 | 18.655 | 0.0 | 90.79 Neigh | 0.81657 | 0.81657 | 0.81657 | 0.0 | 3.97 Comm | 0.30994 | 0.30994 | 0.30994 | 0.0 | 1.51 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 Other | | 0.7641 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1018806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018806 -409.68199 -409.68199 125.08002 -629.28707 415.88517 588.64196 -409.68199 0 1018900 -409.68312 -409.68312 6.2208509 -11.028123 2.5439417 27.146734 -409.68312 0 1019000 -409.68313 -409.68313 1.119161 2.602868 1.7385456 -0.98393065 -409.68313 0 1019100 -409.68313 -409.68313 0.010552705 -0.11142838 0.20892472 -0.065838223 -409.68313 0 1019200 -409.68313 -409.68313 0.00016677075 0.0071667757 0.0053534423 -0.012019906 -409.68313 0 1019300 -409.68313 -409.68313 6.7231768e-08 -6.4781082e-07 7.5501514e-07 9.449098e-08 -409.68313 0 1019400 -409.68313 -409.68313 -9.2206257e-09 -1.356869e-08 -1.0049372e-08 -4.0438144e-09 -409.68313 0 1019417 -409.68313 -409.68313 5.3556859e-08 3.1046767e-09 7.5334586e-08 8.2231316e-08 -409.68313 0 Loop time of 28.0835 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 = -409.681988095 -409.683132834 -409.683132834 Force two-norm initial, final = 0.830152 9.57593e-11 Force max component initial, final = 0.534915 6.98921e-11 Final line search alpha, max atom move = 1 6.98921e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.181 | 26.181 | 26.181 | 0.0 | 93.22 Neigh | 0.48242 | 0.48242 | 0.48242 | 0.0 | 1.72 Comm | 0.41778 | 0.41778 | 0.41778 | 0.0 | 1.49 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.14 Other | | 0.9643 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 42 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 : 1019417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019417 -409.62478 -409.62478 113.5024 -520.36582 334.52399 526.34904 -409.62478 0 1019500 -409.62566 -409.62566 -1.6102176 -1.1227449 -2.8859039 -0.82200404 -409.62566 0 1019600 -409.62567 -409.62567 -0.63212285 0.60916104 -2.3759528 -0.12957673 -409.62567 0 1019700 -409.62567 -409.62567 -0.18533939 -0.43331145 0.054748687 -0.17745542 -409.62567 0 1019800 -409.62567 -409.62567 0.0037858506 -0.18817931 0.047019938 0.15251692 -409.62567 0 1019900 -409.62567 -409.62567 0.010504684 0.015891278 0.017041589 -0.0014188157 -409.62567 0 1020000 -409.62567 -409.62567 9.7981115e-06 -4.3107451e-06 -4.2807403e-05 7.6512482e-05 -409.62567 0 1020100 -409.62567 -409.62567 1.2897285e-05 2.1348838e-05 -6.3944139e-07 1.7982459e-05 -409.62567 0 1020200 -409.62567 -409.62567 2.2621697e-07 1.12221e-07 1.1074995e-07 4.5567995e-07 -409.62567 0 1020253 -409.62567 -409.62567 -3.5058398e-10 -2.6286933e-09 -3.398958e-09 4.9758993e-09 -409.62567 0 Loop time of 38.5353 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 = -409.624782947 -409.625670748 -409.625670748 Force two-norm initial, final = 0.706112 9.21704e-12 Force max component initial, final = 0.447457 4.22972e-12 Final line search alpha, max atom move = 1 4.22972e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.088 | 36.088 | 36.088 | 0.0 | 93.65 Neigh | 0.63654 | 0.63654 | 0.63654 | 0.0 | 1.65 Comm | 0.54922 | 0.54922 | 0.54922 | 0.0 | 1.43 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.00 Other | | 1.26 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1020253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020253 -409.58026 -409.58026 86.442402 -391.47652 241.67566 409.12806 -409.58026 0 1020300 -409.58077 -409.58077 7.2507365 10.262827 16.212123 -4.72274 -409.58077 0 1020400 -409.58079 -409.58079 -0.42511095 -0.47154856 -0.80443321 0.00064893675 -409.58079 0 1020500 -409.58079 -409.58079 0.26644411 0.83712954 -0.63419948 0.59640228 -409.58079 0 1020600 -409.58079 -409.58079 0.024986912 0.043861327 0.012885022 0.018214388 -409.58079 0 1020700 -409.58079 -409.58079 2.56039e-05 6.4389667e-05 -8.1007776e-06 2.052281e-05 -409.58079 0 1020800 -409.58079 -409.58079 -4.7140057e-09 -1.8504921e-08 -1.9756657e-09 6.3385697e-09 -409.58079 0 1020813 -409.58079 -409.58079 1.4028621e-08 -2.1423887e-08 3.4916603e-08 2.8593148e-08 -409.58079 0 Loop time of 25.7728 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 = -409.580256835 -409.580789563 -409.580789563 Force two-norm initial, final = 0.535983 4.39336e-11 Force max component initial, final = 0.347837 2.96845e-11 Final line search alpha, max atom move = 1 2.96845e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 93.96 Neigh | 0.38489 | 0.38489 | 0.38489 | 0.0 | 1.49 Comm | 0.23715 | 0.23715 | 0.23715 | 0.0 | 0.92 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.08 Other | | 0.9136 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1020813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020813 -409.55195 -409.55195 56.608924 -241.37618 148.00954 263.1934 -409.55195 0 1020900 -409.55217 -409.55217 5.4660175 4.128005 13.951111 -1.6810631 -409.55217 0 1021000 -409.55217 -409.55217 -1.4053602 -0.4660735 -0.16018045 -3.5898267 -409.55217 0 1021100 -409.55217 -409.55217 0.16389325 0.54241831 0.076951054 -0.12768962 -409.55217 0 1021200 -409.55217 -409.55217 0.0054440024 -0.0051817299 -0.0014724063 0.022986143 -409.55217 0 1021300 -409.55217 -409.55217 -5.3533564e-05 0.00013932205 -0.00025088479 -4.9037956e-05 -409.55217 0 1021330 -409.55217 -409.55217 -4.7675826e-06 -9.1669236e-06 1.4847107e-07 -5.2842952e-06 -409.55217 0 Loop time of 23.7306 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 = -409.551949522 -409.552169752 -409.552169752 Force two-norm initial, final = 0.336924 2.11699e-08 Force max component initial, final = 0.22378 7.79537e-09 Final line search alpha, max atom move = 1 7.79537e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.136 | 22.136 | 22.136 | 0.0 | 93.28 Neigh | 0.35769 | 0.35769 | 0.35769 | 0.0 | 1.51 Comm | 0.35068 | 0.35068 | 0.35068 | 0.0 | 1.48 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.8844 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021330 -409.54193 -409.54193 20.792644 -83.152489 50.88833 94.64209 -409.54193 0 1021400 -409.54196 -409.54196 0.79163798 8.1644851 -1.3223587 -4.4672125 -409.54196 0 1021500 -409.54197 -409.54197 1.1592999 1.3000032 -0.153912 2.3318084 -409.54197 0 1021600 -409.54197 -409.54197 0.045308133 0.014591611 0.075294265 0.046038523 -409.54197 0 1021700 -409.54197 -409.54197 -0.0001088763 -0.002547729 -0.0021151448 0.004336245 -409.54197 0 1021800 -409.54197 -409.54197 -7.1662565e-07 -6.9980881e-07 -7.2984492e-07 -7.2022324e-07 -409.54197 0 1021900 -409.54197 -409.54197 -5.1200171e-10 -3.0803248e-09 -1.6049401e-10 1.7048136e-09 -409.54197 0 1021955 -409.54197 -409.54197 -8.1631432e-09 4.4707708e-09 -1.3397069e-08 -1.5563132e-08 -409.54197 0 Loop time of 28.1486 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 = -409.541932007 -409.541965751 -409.541965751 Force two-norm initial, final = 0.119158 1.80648e-11 Force max component initial, final = 0.080473 1.3233e-11 Final line search alpha, max atom move = 1 1.3233e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.612 | 26.612 | 26.612 | 0.0 | 94.54 Neigh | 0.093509 | 0.093509 | 0.093509 | 0.0 | 0.33 Comm | 0.40322 | 0.40322 | 0.40322 | 0.0 | 1.43 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.01 Other | | 1.038 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021955 -409.55087 -409.55087 -16.881053 73.369974 -44.287807 -79.725327 -409.55087 0 1022000 -409.55089 -409.55089 -6.032253 -2.4165635 -6.3141654 -9.36603 -409.55089 0 1022100 -409.55089 -409.55089 -2.2193003 -1.0487923 -3.3299156 -2.2791931 -409.55089 0 1022200 -409.55089 -409.55089 -0.3269106 0.48714575 0.23443671 -1.7023143 -409.55089 0 1022300 -409.55089 -409.55089 0.046353299 0.21188155 0.096539813 -0.16936147 -409.55089 0 1022400 -409.55089 -409.55089 -0.01594854 -0.018401425 -0.041774382 0.012330187 -409.55089 0 1022500 -409.55089 -409.55089 0.0031650232 0.020578244 -0.011302662 0.00021948743 -409.55089 0 1022599 -409.55089 -409.55089 -0.0018516539 -8.4248295e-05 -0.0038016559 -0.0016690575 -409.55089 0 Loop time of 29.1955 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 = -409.550865601 -409.550893179 -409.550893179 Force two-norm initial, final = 0.102998 5.12281e-06 Force max component initial, final = 0.0677906 3.23258e-06 Final line search alpha, max atom move = 1 3.23258e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.648 | 27.648 | 27.648 | 0.0 | 94.70 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 0.47 Comm | 0.37674 | 0.37674 | 0.37674 | 0.0 | 1.29 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.01 Other | | 1.03 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022599 -409.57813 -409.57813 -51.980298 231.9061 -140.11447 -247.73253 -409.57813 0 1022600 -409.57815 -409.57815 47.505466 63.123845 2.0072057 77.385348 -409.57815 0 1022700 -409.57832 -409.57832 -5.1767133 0.019621227 -2.7168769 -12.832884 -409.57832 0 1022800 -409.57833 -409.57833 -0.4333107 -2.0237917 1.3734604 -0.64960074 -409.57833 0 1022900 -409.57833 -409.57833 -0.034337597 -0.22758571 0.23212928 -0.10755635 -409.57833 0 1023000 -409.57833 -409.57833 -0.052190848 -0.092887958 -0.028178965 -0.035505621 -409.57833 0 1023100 -409.57833 -409.57833 -0.0013256877 0.0072210057 0.001713484 -0.012911553 -409.57833 0 1023168 -409.57833 -409.57833 -0.00013746683 0.00041960179 -0.00058082309 -0.00025117919 -409.57833 0 Loop time of 26.2474 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 = -409.578125344 -409.578325829 -409.578325829 Force two-norm initial, final = 0.319992 6.82867e-07 Force max component initial, final = 0.210645 4.93879e-07 Final line search alpha, max atom move = 1 4.93879e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.37 | 24.37 | 24.37 | 0.0 | 92.85 Neigh | 0.51137 | 0.51137 | 0.51137 | 0.0 | 1.95 Comm | 0.33619 | 0.33619 | 0.33619 | 0.0 | 1.28 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.00 Other | | 1.028 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1023168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023168 -409.62165 -409.62165 -81.080609 376.78096 -229.59944 -390.42335 -409.62165 0 1023200 -409.62212 -409.62212 -20.854305 -21.446427 -25.633077 -15.48341 -409.62212 0 1023300 -409.62216 -409.62216 -0.50783595 0.49718271 -1.5084965 -0.51219405 -409.62216 0 1023400 -409.62216 -409.62216 -0.041845828 -0.48449723 0.10910052 0.24985922 -409.62216 0 1023500 -409.62216 -409.62216 0.01598626 0.01397822 -0.00042753337 0.034408094 -409.62216 0 1023554 -409.62216 -409.62216 -0.00025959727 0.0011248266 0.00066110561 -0.002564724 -409.62216 0 Loop time of 17.8423 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.62165493 -409.622155936 -409.622155936 Force two-norm initial, final = 0.512976 2.74135e-06 Force max component initial, final = 0.331959 2.18081e-06 Final line search alpha, max atom move = 1 2.18081e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.547 | 16.547 | 16.547 | 0.0 | 92.74 Neigh | 0.3559 | 0.3559 | 0.3559 | 0.0 | 1.99 Comm | 0.30433 | 0.30433 | 0.30433 | 0.0 | 1.71 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.00 Other | | 0.634 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023554 -409.67797 -409.67797 -108.31028 501.42595 -319.08235 -507.27445 -409.67797 0 1023600 -409.67876 -409.67876 41.287113 45.960276 12.60299 65.298072 -409.67876 0 1023700 -409.67881 -409.67881 0.66212795 -1.8448779 0.36333267 3.4679291 -409.67881 0 1023800 -409.67881 -409.67881 1.0867722 -1.7433513 2.3353936 2.6682744 -409.67881 0 1023900 -409.67881 -409.67881 0.18850414 0.59333463 -0.53568928 0.50786706 -409.67881 0 1024000 -409.67881 -409.67881 0.0026116458 0.1166683 0.028605595 -0.13743896 -409.67881 0 1024100 -409.67881 -409.67881 -0.0010149561 -0.0021155638 -0.0017383612 0.00080905686 -409.67881 0 1024120 -409.67881 -409.67881 -0.00031834492 -0.00023532611 -0.0002552879 -0.00046442074 -409.67881 0 Loop time of 26.3481 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 = -409.677967363 -409.678812386 -409.678812386 Force two-norm initial, final = 0.679319 4.94948e-07 Force max component initial, final = 0.431284 3.94884e-07 Final line search alpha, max atom move = 1 3.94884e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.331 | 24.331 | 24.331 | 0.0 | 92.34 Neigh | 0.75244 | 0.75244 | 0.75244 | 0.0 | 2.86 Comm | 0.34782 | 0.34782 | 0.34782 | 0.0 | 1.32 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.00 Other | | 0.9156 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1024120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024120 -409.74197 -409.74197 -119.59975 604.88696 -397.77439 -565.91183 -409.74197 0 1024200 -409.74305 -409.74305 -10.785113 -11.890573 -5.332049 -15.132717 -409.74305 0 1024300 -409.74307 -409.74307 -1.004423 0.00073719176 -3.0485742 0.034568085 -409.74307 0 1024400 -409.74307 -409.74307 -0.18719675 0.087120705 -0.3599985 -0.28871245 -409.74307 0 1024500 -409.74307 -409.74307 -1.681317e-05 -0.00027524095 0.00020193311 2.2868331e-05 -409.74307 0 1024600 -409.74307 -409.74307 -4.9481343e-07 -7.0342028e-07 -4.8618807e-07 -2.9483194e-07 -409.74307 0 1024700 -409.74307 -409.74307 -1.4502453e-09 -2.4294378e-09 -5.6204872e-09 3.6991891e-09 -409.74307 0 1024717 -409.74307 -409.74307 3.5185159e-09 2.7033934e-08 -1.0476045e-08 -6.0023412e-09 -409.74307 0 Loop time of 27.4863 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 = -409.741966583 -409.743066165 -409.743066165 Force two-norm initial, final = 0.797422 2.58349e-11 Force max component initial, final = 0.514229 2.29731e-11 Final line search alpha, max atom move = 1 2.29731e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.546 | 25.546 | 25.546 | 0.0 | 92.94 Neigh | 0.49498 | 0.49498 | 0.49498 | 0.0 | 1.80 Comm | 0.40058 | 0.40058 | 0.40058 | 0.0 | 1.46 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 1.043 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1024717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024717 -409.80685 -409.80685 -119.4909 679.11646 -466.72745 -570.86169 -409.80685 0 1024800 -409.808 -409.808 -6.483369 -32.732435 2.8142913 10.468037 -409.808 0 1024900 -409.80801 -409.80801 1.4106576 2.9842627 0.86401732 0.38369271 -409.80801 0 1025000 -409.80801 -409.80801 -0.32234495 -1.709607 -1.1986173 1.9411894 -409.80801 0 1025100 -409.80801 -409.80801 0.0076633769 -0.0074131437 0.0393105 -0.0089072255 -409.80801 0 1025139 -409.80801 -409.80801 0.028099759 0.031494409 0.0076217597 0.045183108 -409.80801 0 Loop time of 19.8281 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 = -409.806845566 -409.808012171 -409.808012171 Force two-norm initial, final = 0.86733 6.23477e-05 Force max component initial, final = 0.577278 3.84117e-05 Final line search alpha, max atom move = 1 3.84117e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 91.63 Neigh | 0.72979 | 0.72979 | 0.72979 | 0.0 | 3.68 Comm | 0.29153 | 0.29153 | 0.29153 | 0.0 | 1.47 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.00 Other | | 0.6368 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025139 -409.86429 -409.86429 -104.50276 708.01932 -522.8965 -498.6311 -409.86429 0 1025200 -409.86524 -409.86524 -2.5966856 -21.464466 -3.699483 17.373893 -409.86524 0 1025300 -409.86526 -409.86526 -1.6844873 3.1003164 -6.790072 -1.3637062 -409.86526 0 1025400 -409.86527 -409.86527 -1.1510193 1.5967467 -3.199236 -1.8505685 -409.86527 0 1025500 -409.86527 -409.86527 0.1590457 0.68847528 -1.258291 1.0469528 -409.86527 0 1025600 -409.86527 -409.86527 -0.012259096 -0.015954777 -0.012820402 -0.0080021081 -409.86527 0 1025639 -409.86527 -409.86527 -0.00049444096 -0.0013380365 0.0016647647 -0.001810051 -409.86527 0 Loop time of 23.271 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 = -409.864291435 -409.865265386 -409.865265386 Force two-norm initial, final = 0.87162 4.2155e-06 Force max component initial, final = 0.60179 1.53863e-06 Final line search alpha, max atom move = 1 1.53863e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.412 | 21.412 | 21.412 | 0.0 | 92.01 Neigh | 0.73281 | 0.73281 | 0.73281 | 0.0 | 3.15 Comm | 0.27073 | 0.27073 | 0.27073 | 0.0 | 1.16 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.00 Other | | 0.8539 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1025639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025639 -409.90487 -409.90487 -75.52796 686.64042 -559.03045 -354.19385 -409.90487 0 1025700 -409.90545 -409.90545 8.7031262 3.1668175 14.838504 8.1040572 -409.90545 0 1025800 -409.90546 -409.90546 -2.8575479 -2.9561185 -0.50550863 -5.1110165 -409.90546 0 1025900 -409.90546 -409.90546 1.2346455 1.9139948 0.97420226 0.81573951 -409.90546 0 1026000 -409.90546 -409.90546 -0.00055575264 0.84373227 -0.86005952 0.014659989 -409.90546 0 1026100 -409.90546 -409.90546 0.16627494 0.18331745 0.14104804 0.17445932 -409.90546 0 1026200 -409.90546 -409.90546 -0.0016321468 0.0010149957 -0.004244952 -0.0016664841 -409.90546 0 1026300 -409.90546 -409.90546 2.9645284e-05 8.9064554e-05 2.0579042e-05 -2.0707743e-05 -409.90546 0 1026400 -409.90546 -409.90546 9.8453586e-08 -7.19459e-06 -4.8621695e-06 1.235212e-05 -409.90546 0 1026500 -409.90546 -409.90546 6.8171119e-08 6.6748307e-08 1.402777e-08 1.2373728e-07 -409.90546 0 1026600 -409.90546 -409.90546 1.2588155e-08 1.1857884e-08 2.2844092e-08 3.0624885e-09 -409.90546 0 1026641 -409.90546 -409.90546 -2.1793119e-08 -1.8806828e-08 -2.3525625e-09 -4.4219968e-08 -409.90546 0 Loop time of 45.7131 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904870542 -409.905464784 -409.905464784 Force two-norm initial, final = 0.81688 4.38184e-11 Force max component initial, final = 0.583572 3.7585e-11 Final line search alpha, max atom move = 1 3.7585e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.936 | 42.936 | 42.936 | 0.0 | 93.93 Neigh | 0.42442 | 0.42442 | 0.42442 | 0.0 | 0.93 Comm | 0.72208 | 0.72208 | 0.72208 | 0.0 | 1.58 Output | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.08 Modify | 0.0023403 | 0.0023403 | 0.0023403 | 0.0 | 0.01 Other | | 1.591 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1026641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026641 -409.91918 -409.91918 -26.062264 620.04051 -571.93484 -126.29246 -409.91918 0 1026700 -409.91941 -409.91941 -6.5055869 -7.6782619 -5.1575096 -6.6809891 -409.91941 0 1026800 -409.91941 -409.91941 0.8744228 2.1827996 2.3379872 -1.8975184 -409.91941 0 1026900 -409.91941 -409.91941 -0.10838533 -2.2139742 0.23161647 1.6572018 -409.91941 0 1027000 -409.91941 -409.91941 0.089782152 0.39638458 -0.2082403 0.081202181 -409.91941 0 1027100 -409.91942 -409.91942 -0.012732546 -0.043874647 -0.029129516 0.034806526 -409.91942 0 1027200 -409.91942 -409.91942 0.024627974 0.15672015 -0.0060892247 -0.076747006 -409.91942 0 1027300 -409.91942 -409.91942 -0.042396481 -0.053766282 -0.018916398 -0.054506762 -409.91942 0 1027400 -409.91942 -409.91942 -0.00076156579 -0.00019698974 -0.00097883438 -0.0011088733 -409.91942 0 1027404 -409.91942 -409.91942 -0.00019357794 -8.3163544e-05 -0.00045924105 -3.8329216e-05 -409.91942 0 Loop time of 34.8749 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 = -409.919177224 -409.919415028 -409.919415028 Force two-norm initial, final = 0.726062 1.87864e-06 Force max component initial, final = 0.526939 3.93775e-07 Final line search alpha, max atom move = 1 3.93775e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.606 | 32.606 | 32.606 | 0.0 | 93.49 Neigh | 0.33692 | 0.33692 | 0.33692 | 0.0 | 0.97 Comm | 0.40344 | 0.40344 | 0.40344 | 0.0 | 1.16 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.06 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.00 Other | | 1.506 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1027404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027404 -409.89934 -409.89934 38.397069 500.55362 -561.4649 176.10249 -409.89934 0 1027500 -409.89959 -409.89959 -0.83250654 -3.1382481 1.6828085 -1.0420801 -409.89959 0 1027600 -409.89959 -409.89959 -1.2681471 0.59932916 -4.1372129 -0.26655767 -409.89959 0 1027700 -409.89959 -409.89959 0.60909879 1.0356061 0.060117229 0.731573 -409.89959 0 1027800 -409.89959 -409.89959 0.085123947 0.045470775 0.13421662 0.075684443 -409.89959 0 1027900 -409.89959 -409.89959 0.00052202321 0.00051946126 -0.00094548515 0.0019920935 -409.89959 0 1028000 -409.89959 -409.89959 0.00010306489 0.00016038178 0.00012178445 2.702845e-05 -409.89959 0 1028100 -409.89959 -409.89959 9.2169237e-07 -9.323966e-09 6.4909314e-06 -3.7165304e-06 -409.89959 0 1028160 -409.89959 -409.89959 -6.4308934e-09 -4.6321377e-08 1.7552155e-08 9.4765422e-09 -409.89959 0 Loop time of 34.8715 on 1 procs for 756 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 = -409.89933916 -409.899590754 -409.899590754 Force two-norm initial, final = 0.658956 7.10197e-11 Force max component initial, final = 0.477149 3.93557e-11 Final line search alpha, max atom move = 1 3.93557e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.898 | 32.898 | 32.898 | 0.0 | 94.34 Neigh | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.48 Comm | 0.41384 | 0.41384 | 0.41384 | 0.0 | 1.19 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.06 Other | | 1.371 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028160 -409.84082 -409.84082 108.86647 341.39999 -528.59171 513.79114 -409.84082 0 1028200 -409.8417 -409.8417 0.35463253 7.7629003 0.16418407 -6.8631868 -409.8417 0 1028300 -409.84176 -409.84176 0.85913093 2.6680846 -0.28666945 0.19597764 -409.84176 0 1028400 -409.84176 -409.84176 0.075739087 -0.40770874 0.30338395 0.33154205 -409.84176 0 1028500 -409.84176 -409.84176 -0.1718618 -0.15244238 0.0075811784 -0.37072421 -409.84176 0 1028600 -409.84176 -409.84176 -0.0020676245 -0.0011557602 -0.00083928089 -0.0042078324 -409.84176 0 1028700 -409.84176 -409.84176 -6.0670776e-05 -0.0004064091 -0.00031108851 0.00053548529 -409.84176 0 1028783 -409.84176 -409.84176 5.9746859e-08 -1.5628248e-07 2.0949141e-07 1.2603166e-07 -409.84176 0 Loop time of 29.2396 on 1 procs for 623 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 = -409.840817653 -409.841758326 -409.841758326 Force two-norm initial, final = 0.706692 7.12658e-10 Force max component initial, final = 0.449225 1.85916e-10 Final line search alpha, max atom move = 1 1.85916e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.442 | 27.442 | 27.442 | 0.0 | 93.85 Neigh | 0.38483 | 0.38483 | 0.38483 | 0.0 | 1.32 Comm | 0.58121 | 0.58121 | 0.58121 | 0.0 | 1.99 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.021778 | 0.021778 | 0.021778 | 0.0 | 0.07 Other | | 0.8095 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1028783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028783 -409.74375 -409.74375 186.10137 157.54015 -475.87838 876.64233 -409.74375 0 1028800 -409.74581 -409.74581 61.739477 139.7955 -22.321694 67.744623 -409.74581 0 1028900 -409.74613 -409.74613 -0.035966531 -9.1496998 5.0358228 4.0059775 -409.74613 0 1029000 -409.74613 -409.74613 -0.13340199 0.89148912 0.22349405 -1.5151891 -409.74613 0 1029100 -409.74613 -409.74613 -1.0849688 -1.2675046 -1.084384 -0.90301765 -409.74613 0 1029200 -409.74613 -409.74613 -0.00013637654 -0.019928636 -0.00064898834 0.020168494 -409.74613 0 1029300 -409.74613 -409.74613 -0.0076321589 -0.011882148 -0.017288042 0.0062737131 -409.74613 0 1029400 -409.74613 -409.74613 -0.00030510895 -0.0015559575 3.4779973e-05 0.00060585067 -409.74613 0 1029500 -409.74613 -409.74613 -1.5004438e-05 -1.5029811e-05 -1.4972177e-05 -1.5011327e-05 -409.74613 0 1029600 -409.74613 -409.74613 -1.5575184e-08 -1.6802107e-08 -2.8764056e-08 -1.1593885e-09 -409.74613 0 1029636 -409.74613 -409.74613 -2.0178198e-08 -8.9623102e-09 -3.7259228e-09 -4.7846362e-08 -409.74613 0 Loop time of 38.94 on 1 procs for 853 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 = -409.743745096 -409.746130271 -409.746130271 Force two-norm initial, final = 0.894031 4.6454e-11 Force max component initial, final = 0.745077 4.06591e-11 Final line search alpha, max atom move = 1 4.06591e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.494 | 36.494 | 36.494 | 0.0 | 93.72 Neigh | 0.53444 | 0.53444 | 0.53444 | 0.0 | 1.37 Comm | 0.50857 | 0.50857 | 0.50857 | 0.0 | 1.31 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.00 Other | | 1.401 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1029636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029636 -409.61303 -409.61303 249.31178 -40.062087 -411.75813 1199.7556 -409.61303 0 1029700 -409.61718 -409.61718 -0.65258499 -46.949516 -16.472663 61.464424 -409.61718 0 1029800 -409.61729 -409.61729 -7.8633196 -2.3203388 -7.7833147 -13.486305 -409.61729 0 1029900 -409.6173 -409.6173 1.4597088 5.7104926 0.86444496 -2.1958112 -409.6173 0 1030000 -409.6173 -409.6173 -2.9725669 -1.4929319 -3.034768 -4.3900009 -409.6173 0 1030100 -409.6173 -409.6173 0.014412345 0.073355505 -0.085033455 0.054914985 -409.6173 0 1030200 -409.6173 -409.6173 0.060672728 0.12473654 -0.051689064 0.1089707 -409.6173 0 1030300 -409.6173 -409.6173 -0.0055022638 -0.0023105377 0.0083538954 -0.022550149 -409.6173 0 1030400 -409.6173 -409.6173 0.0026596776 0.002386291 0.0028449273 0.0027478145 -409.6173 0 1030500 -409.6173 -409.6173 0.0023901405 0.0050933998 0.00059202842 0.0014849933 -409.6173 0 1030600 -409.6173 -409.6173 -0.001800367 -0.0016772096 -0.0021793966 -0.0015444948 -409.6173 0 1030700 -409.6173 -409.6173 -2.8835383e-06 -4.4865388e-05 1.9271845e-05 1.6942929e-05 -409.6173 0 1030800 -409.6173 -409.6173 -5.6758598e-08 -1.9813953e-07 -4.3030469e-07 4.5816842e-07 -409.6173 0 1030900 -409.6173 -409.6173 8.5386438e-09 2.588714e-08 5.2942104e-09 -5.5654189e-09 -409.6173 0 1031000 -409.6173 -409.6173 7.2002648e-09 4.0549172e-09 6.994682e-09 1.0551195e-08 -409.6173 0 1031023 -409.6173 -409.6173 5.9904282e-09 9.231645e-09 7.0229587e-09 1.716681e-09 -409.6173 0 Loop time of 64.3571 on 1 procs for 1387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613028407 -409.617301758 -409.617301758 Force two-norm initial, final = 1.13124 1.01971e-11 Force max component initial, final = 1.01984 7.84929e-12 Final line search alpha, max atom move = 1 7.84929e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.148 | 59.148 | 59.148 | 0.0 | 91.91 Neigh | 1.8639 | 1.8639 | 1.8639 | 0.0 | 2.90 Comm | 0.94125 | 0.94125 | 0.94125 | 0.0 | 1.46 Output | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.03 Modify | 0.0032475 | 0.0032475 | 0.0032475 | 0.0 | 0.01 Other | | 2.38 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 167 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 : 1031023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031023 -409.457 -409.457 304.23381 -212.05374 -342.19384 1466.949 -409.457 0 1031100 -409.46304 -409.46304 -39.948267 -131.3575 55.055157 -43.542462 -409.46304 0 1031200 -409.46314 -409.46314 -0.10505141 2.681839 -3.8691844 0.87219117 -409.46314 0 1031300 -409.46314 -409.46314 -1.9979959 -2.5360606 -3.1705596 -0.28736761 -409.46314 0 1031400 -409.46314 -409.46314 0.46903043 -0.22352298 1.4238153 0.20679894 -409.46314 0 1031500 -409.46314 -409.46314 0.05534862 -0.082343352 0.18091434 0.067474876 -409.46314 0 1031600 -409.46314 -409.46314 0.0010210119 0.0034686902 -0.0012732363 0.00086758177 -409.46314 0 1031700 -409.46314 -409.46314 4.2174028e-05 0.0001297749 -0.00013332725 0.00013007443 -409.46314 0 1031800 -409.46314 -409.46314 -4.0861514e-08 -3.6208348e-08 -4.7113292e-08 -3.9262902e-08 -409.46314 0 1031867 -409.46314 -409.46314 -2.4874627e-08 -4.088963e-08 -1.2822077e-09 -3.2452043e-08 -409.46314 0 Loop time of 39.1523 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 = -409.457004608 -409.463140166 -409.463140166 Force two-norm initial, final = 1.35737 4.73447e-11 Force max component initial, final = 1.2472 3.47782e-11 Final line search alpha, max atom move = 1 3.47782e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.184 | 36.184 | 36.184 | 0.0 | 92.42 Neigh | 0.97499 | 0.97499 | 0.97499 | 0.0 | 2.49 Comm | 0.58684 | 0.58684 | 0.58684 | 0.0 | 1.50 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.00 Other | | 1.404 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1031867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031867 -409.28572 -409.28572 336.26347 -360.86553 -277.45579 1647.1117 -409.28572 0 1031900 -409.29274 -409.29274 -15.533265 -11.94775 -15.670534 -18.98151 -409.29274 0 1032000 -409.29319 -409.29319 -7.9245955 -19.247786 -11.838188 7.312188 -409.29319 0 1032100 -409.2932 -409.2932 -0.32672109 -1.9021281 3.5003041 -2.5783393 -409.2932 0 1032200 -409.2932 -409.2932 -0.15368216 0.55490793 -0.65807341 -0.35788101 -409.2932 0 1032300 -409.2932 -409.2932 -0.034186871 -0.048666876 0.01266387 -0.066557606 -409.2932 0 1032400 -409.2932 -409.2932 -0.0014025446 -0.0017879072 -0.0010647518 -0.0013549748 -409.2932 0 1032500 -409.2932 -409.2932 8.2142458e-05 6.5057699e-05 -0.00018679435 0.00036816403 -409.2932 0 1032600 -409.2932 -409.2932 -4.7223119e-07 8.4381322e-06 -1.0378795e-05 5.2396948e-07 -409.2932 0 1032663 -409.2932 -409.2932 8.5415368e-09 4.0199496e-09 7.0068428e-09 1.4597818e-08 -409.2932 0 Loop time of 37.1194 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 = -409.285723243 -409.293199702 -409.293199702 Force two-norm initial, final = 1.52385 2.28974e-11 Force max component initial, final = 1.40072 1.24111e-11 Final line search alpha, max atom move = 1 1.24111e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 92.12 Neigh | 1.1415 | 1.1415 | 1.1415 | 0.0 | 3.08 Comm | 0.55809 | 0.55809 | 0.55809 | 0.0 | 1.50 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.06 Other | | 1.202 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 99 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 : 1032663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032663 -409.10912 -409.10912 347.86721 -469.8618 -218.00189 1731.4653 -409.10912 0 1032700 -409.1167 -409.1167 -63.135433 -99.146469 -34.966882 -55.292946 -409.1167 0 1032800 -409.11715 -409.11715 -10.903183 5.6253418 -17.510622 -20.824268 -409.11715 0 1032900 -409.11715 -409.11715 1.4625276 -2.3272405 2.9172143 3.7976089 -409.11715 0 1033000 -409.11715 -409.11715 0.18803128 0.22057615 0.29226808 0.051249616 -409.11715 0 1033100 -409.11715 -409.11715 0.0095355294 -0.016053763 0.026063503 0.018596849 -409.11715 0 1033200 -409.11715 -409.11715 0.0012975544 0.0012438338 0.001543444 0.0011053855 -409.11715 0 1033300 -409.11715 -409.11715 0.00014059788 0.00014533641 0.00020766 6.8797214e-05 -409.11715 0 1033400 -409.11715 -409.11715 -4.029684e-07 -6.3539488e-07 -2.0247503e-07 -3.7103529e-07 -409.11715 0 1033500 -409.11715 -409.11715 1.7652846e-09 8.4690806e-09 -9.6942802e-09 6.5210533e-09 -409.11715 0 1033547 -409.11715 -409.11715 -3.0226285e-09 -5.2079831e-09 -1.9426979e-09 -1.9172043e-09 -409.11715 0 Loop time of 40.628 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 = -409.109124845 -409.11715412 -409.11715412 Force two-norm initial, final = 1.61009 6.95054e-12 Force max component initial, final = 1.47286 4.43254e-12 Final line search alpha, max atom move = 1 4.43254e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.529 | 37.529 | 37.529 | 0.0 | 92.37 Neigh | 0.99462 | 0.99462 | 0.99462 | 0.0 | 2.45 Comm | 0.53265 | 0.53265 | 0.53265 | 0.0 | 1.31 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0020075 | 0.0020075 | 0.0020075 | 0.0 | 0.00 Other | | 1.57 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1033547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033547 -408.93594 -408.93594 347.54261 -527.99921 -164.85747 1735.4845 -408.93594 0 1033600 -408.94341 -408.94341 26.520753 24.175766 -24.19413 79.580624 -408.94341 0 1033700 -408.94375 -408.94375 -1.0825849 -0.16665498 -0.4399383 -2.6411614 -408.94375 0 1033800 -408.94375 -408.94375 -0.35594467 -0.036734629 -0.68913393 -0.34196544 -408.94375 0 1033900 -408.94375 -408.94375 0.055497683 0.44303079 0.071209236 -0.34774698 -408.94375 0 1034000 -408.94375 -408.94375 -0.011554946 -0.041763863 0.0077496936 -0.00065067058 -408.94375 0 1034100 -408.94375 -408.94375 -2.9187662e-05 -0.00013054955 -0.0001941984 0.00023718497 -408.94375 0 1034200 -408.94375 -408.94375 -4.014878e-06 -4.1131679e-06 -2.848167e-06 -5.0832992e-06 -408.94375 0 1034246 -408.94375 -408.94375 -3.2863349e-07 -4.7026044e-07 -2.9610286e-07 -2.1953716e-07 -408.94375 0 Loop time of 32.5324 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 = -408.935935927 -408.943753791 -408.943753791 Force two-norm initial, final = 1.62078 5.12298e-10 Force max component initial, final = 1.47671 4.00365e-10 Final line search alpha, max atom move = 1 4.00365e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.95 | 29.95 | 29.95 | 0.0 | 92.06 Neigh | 0.90865 | 0.90865 | 0.90865 | 0.0 | 2.79 Comm | 0.45668 | 0.45668 | 0.45668 | 0.0 | 1.40 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.00 Other | | 1.216 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034246 -408.9797 -408.9797 -70.789413 4.8031612 133.49012 -350.66152 -408.9797 0 1034300 -408.98001 -408.98001 -4.5457995 -29.859526 -18.631662 34.85379 -408.98001 0 1034400 -408.98003 -408.98003 2.1235424 -0.88198765 0.63196077 6.6206542 -408.98003 0 1034500 -408.98003 -408.98003 0.55281559 1.2060545 -1.0845605 1.5369528 -408.98003 0 1034600 -408.98003 -408.98003 -0.057302065 -0.015194624 0.019083716 -0.17579529 -408.98003 0 1034700 -408.98003 -408.98003 -0.02590412 0.10834183 -0.088495527 -0.097558667 -408.98003 0 1034800 -408.98003 -408.98003 -0.0023587206 0.001027609 0.0045190203 -0.012622791 -408.98003 0 1034900 -408.98003 -408.98003 -9.8602148e-05 -3.2023113e-05 2.5973889e-05 -0.00028975722 -408.98003 0 1035000 -408.98003 -408.98003 8.9086768e-05 0.00011885636 0.00012858321 1.9820733e-05 -408.98003 0 1035050 -408.98003 -408.98003 4.174196e-07 2.8320816e-07 8.178633e-07 1.5118734e-07 -408.98003 0 Loop time of 37.3916 on 1 procs for 804 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 = -408.979702036 -408.980033462 -408.980033462 Force two-norm initial, final = 0.333081 7.49353e-10 Force max component initial, final = 0.298467 6.96049e-10 Final line search alpha, max atom move = 1 6.96049e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.113 | 35.113 | 35.113 | 0.0 | 93.91 Neigh | 0.49935 | 0.49935 | 0.49935 | 0.0 | 1.34 Comm | 0.39879 | 0.39879 | 0.39879 | 0.0 | 1.07 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.00 Modify | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.06 Other | | 1.358 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1035050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035050 -408.81302 -408.81302 322.31411 -550.66379 -102.82838 1620.4345 -408.81302 0 1035100 -408.81952 -408.81952 -48.686256 -132.06412 -21.512198 7.5175533 -408.81952 0 1035200 -408.81971 -408.81971 0.64401208 0.38642758 2.5816275 -1.0360188 -408.81971 0 1035300 -408.81971 -408.81971 -2.0307361 -2.3942104 -0.044779474 -3.6532182 -408.81971 0 1035400 -408.81971 -408.81971 -0.047907935 0.2384526 0.082949818 -0.46512622 -408.81971 0 1035500 -408.81971 -408.81971 0.010869342 -0.079409752 0.076142432 0.035875347 -408.81971 0 1035600 -408.81971 -408.81971 9.6085696e-05 7.9411683e-05 0.00013582071 7.3024698e-05 -408.81971 0 1035616 -408.81971 -408.81971 2.4532757e-06 -3.0447377e-06 -8.1444902e-06 1.8549055e-05 -408.81971 0 Loop time of 26.086 on 1 procs for 566 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 = -408.813015968 -408.819711894 -408.819711894 Force two-norm initial, final = 1.52381 2.39851e-08 Force max component initial, final = 1.37915 1.57843e-08 Final line search alpha, max atom move = 1 1.57843e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.142 | 24.142 | 24.142 | 0.0 | 92.55 Neigh | 0.52363 | 0.52363 | 0.52363 | 0.0 | 2.01 Comm | 0.44726 | 0.44726 | 0.44726 | 0.0 | 1.71 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.08 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.9516 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1035616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035616 -408.66843 -408.66843 292.68469 -533.35574 -73.687023 1485.0968 -408.66843 0 1035700 -408.67392 -408.67392 -4.1724832 5.0020601 -11.963228 -5.5562814 -408.67392 0 1035800 -408.67395 -408.67395 -4.7865903 -22.60185 6.5030026 1.7390763 -408.67395 0 1035900 -408.67396 -408.67396 3.0711528 2.787972 -1.2132884 7.6387749 -408.67396 0 1036000 -408.67396 -408.67396 -0.13778987 0.24998739 -0.20011371 -0.4632433 -408.67396 0 1036100 -408.67396 -408.67396 -0.22857926 -0.10608063 -0.34117242 -0.23848473 -408.67396 0 1036200 -408.67396 -408.67396 0.041858421 0.058686422 0.057573705 0.0093151362 -408.67396 0 1036300 -408.67396 -408.67396 0.0056387516 0.0057238598 0.0070079495 0.0041844455 -408.67396 0 1036400 -408.67396 -408.67396 3.4436746e-06 3.1335782e-06 3.180848e-06 4.0165976e-06 -408.67396 0 1036500 -408.67396 -408.67396 -3.7583158e-09 -2.5419863e-08 -1.2678053e-07 1.4092544e-07 -408.67396 0 1036600 -408.67396 -408.67396 -3.0428085e-08 -3.1591705e-08 -3.6278028e-08 -2.3414521e-08 -408.67396 0 1036640 -408.67396 -408.67396 -8.8827991e-09 8.338634e-09 -4.8193723e-08 1.3206691e-08 -408.67396 0 Loop time of 46.7986 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 = -408.668430571 -408.67396294 -408.67396294 Force two-norm initial, final = 1.40296 4.52579e-11 Force max component initial, final = 1.26433 4.10376e-11 Final line search alpha, max atom move = 1 4.10376e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.848 | 43.848 | 43.848 | 0.0 | 93.69 Neigh | 0.7374 | 0.7374 | 0.7374 | 0.0 | 1.58 Comm | 0.60596 | 0.60596 | 0.60596 | 0.0 | 1.29 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.04 Other | | 1.589 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036640 -408.54305 -408.54305 257.60816 -483.09841 -48.589127 1304.512 -408.54305 0 1036700 -408.54713 -408.54713 -7.7485894 -1.8021672 -14.855411 -6.5881903 -408.54713 0 1036800 -408.54724 -408.54724 -0.5425083 -1.4976483 0.74416343 -0.87404004 -408.54724 0 1036900 -408.54724 -408.54724 -1.7021348 -0.92819349 -1.4101439 -2.7680671 -408.54724 0 1037000 -408.54724 -408.54724 -0.0047256057 0.052557793 -0.035381688 -0.031352922 -408.54724 0 1037100 -408.54724 -408.54724 -0.078898838 -0.02190841 -0.0075366971 -0.20725141 -408.54724 0 1037200 -408.54724 -408.54724 -0.0017272621 -0.0063162251 -0.0051206163 0.006255055 -408.54724 0 1037300 -408.54724 -408.54724 0.000270778 0.00073058972 0.00010626265 -2.4518371e-05 -408.54724 0 1037400 -408.54724 -408.54724 7.6931921e-06 3.2908392e-06 2.4020635e-06 1.7386674e-05 -408.54724 0 1037402 -408.54724 -408.54724 -6.1191194e-08 -1.5670007e-06 1.3543746e-06 2.9052579e-08 -408.54724 0 Loop time of 35.1093 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 = -408.543048333 -408.547239946 -408.547239946 Force two-norm initial, final = 1.23525 8.05841e-09 Force max component initial, final = 1.11089 2.51812e-09 Final line search alpha, max atom move = 1 2.51812e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.609 | 32.609 | 32.609 | 0.0 | 92.88 Neigh | 0.74835 | 0.74835 | 0.74835 | 0.0 | 2.13 Comm | 0.41212 | 0.41212 | 0.41212 | 0.0 | 1.17 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.00 Other | | 1.338 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 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 : 1037402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037402 -408.43986 -408.43986 210.94457 -413.32402 -32.766831 1078.9246 -408.43986 0 1037500 -408.4427 -408.4427 -12.086569 -24.744182 -3.6457647 -7.8697599 -408.4427 0 1037600 -408.44272 -408.44272 -0.040889031 -2.9826371 3.0540525 -0.19408254 -408.44272 0 1037700 -408.44272 -408.44272 -0.046266379 -0.46000654 -0.50312347 0.82433087 -408.44272 0 1037800 -408.44272 -408.44272 -0.037583564 -0.010295323 0.0089254865 -0.11138086 -408.44272 0 1037900 -408.44272 -408.44272 -0.00012676385 -0.00014649421 -0.00016911119 -6.4686151e-05 -408.44272 0 1038000 -408.44272 -408.44272 1.4427854e-07 -6.3321239e-07 -7.3233037e-08 1.139281e-06 -408.44272 0 1038100 -408.44272 -408.44272 -1.0325536e-08 -8.4413873e-09 2.5261081e-10 -2.2787833e-08 -408.44272 0 1038114 -408.44272 -408.44272 -5.5205799e-09 -2.0077344e-08 9.8452078e-09 -6.3296031e-09 -408.44272 0 Loop time of 32.6416 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 = -408.43986374 -408.442717757 -408.442717757 Force two-norm initial, final = 1.02531 2.08394e-11 Force max component initial, final = 0.919011 1.71077e-11 Final line search alpha, max atom move = 1 1.71077e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.429 | 30.429 | 30.429 | 0.0 | 93.22 Neigh | 0.55655 | 0.55655 | 0.55655 | 0.0 | 1.71 Comm | 0.47577 | 0.47577 | 0.47577 | 0.0 | 1.46 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 1.178 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 1038114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038114 -408.36092 -408.36092 162.64505 -321.43949 -21.319246 830.69389 -408.36092 0 1038200 -408.3626 -408.3626 3.3791493 -0.65209333 10.076843 0.71269873 -408.3626 0 1038300 -408.36261 -408.36261 0.013476457 0.018754995 -0.29113736 0.31281174 -408.36261 0 1038400 -408.36261 -408.36261 0.0095006447 0.017308601 0.032054895 -0.020861562 -408.36261 0 1038500 -408.36261 -408.36261 0.00016594416 0.00066661724 -0.0020152975 0.0018465127 -408.36261 0 1038600 -408.36261 -408.36261 1.1670632e-06 -1.0499905e-06 1.7608312e-07 4.3750969e-06 -408.36261 0 1038700 -408.36261 -408.36261 8.3336398e-08 1.6694524e-07 3.0745437e-08 5.2318517e-08 -408.36261 0 1038800 -408.36261 -408.36261 -9.0397391e-12 2.0425094e-09 -3.3820649e-09 1.3124363e-09 -408.36261 0 1038864 -408.36261 -408.36261 6.3519961e-10 -3.587948e-09 -1.6560706e-09 7.1496174e-09 -408.36261 0 Loop time of 34.3512 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 = -408.360922655 -408.362605543 -408.362605543 Force two-norm initial, final = 0.790096 7.49702e-12 Force max component initial, final = 0.707718 6.09079e-12 Final line search alpha, max atom move = 1 6.09079e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.114 | 32.114 | 32.114 | 0.0 | 93.49 Neigh | 0.55679 | 0.55679 | 0.55679 | 0.0 | 1.62 Comm | 0.41726 | 0.41726 | 0.41726 | 0.0 | 1.21 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.01 Other | | 1.262 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71314 ave 71314 max 71314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71314 Ave neighs/atom = 614.776 Neighbor list builds = 48 Dangerous builds = 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 : 1038864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038864 -408.30756 -408.30756 112.36121 -216.80925 -11.46383 565.3567 -408.30756 0 1038900 -408.30829 -408.30829 -9.7130206 -10.974915 -11.293475 -6.8706721 -408.30829 0 1039000 -408.30834 -408.30834 0.1485268 -2.4756212 0.77504244 2.1461592 -408.30834 0 1039100 -408.30834 -408.30834 1.2224519 0.28084552 1.0938737 2.2926365 -408.30834 0 1039200 -408.30834 -408.30834 0.5399743 -0.37041828 0.12762291 1.8627183 -408.30834 0 1039300 -408.30834 -408.30834 0.018953133 0.016005772 -0.042084952 0.082938581 -408.30834 0 1039400 -408.30834 -408.30834 0.00046054431 0.0017590466 -0.00026756418 -0.00010984948 -408.30834 0 1039466 -408.30834 -408.30834 3.4076379e-05 4.8777742e-05 2.1843754e-06 5.1267019e-05 -408.30834 0 Loop time of 27.5243 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 = -408.307558597 -408.308340177 -408.308340177 Force two-norm initial, final = 0.537042 6.16371e-08 Force max component initial, final = 0.481739 4.36827e-08 Final line search alpha, max atom move = 1 4.36827e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.697 | 25.697 | 25.697 | 0.0 | 93.36 Neigh | 0.39346 | 0.39346 | 0.39346 | 0.0 | 1.43 Comm | 0.41656 | 0.41656 | 0.41656 | 0.0 | 1.51 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.08 Other | | 0.9951 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039466 -408.28057 -408.28057 53.735811 -113.75383 -7.1288354 282.0901 -408.28057 0 1039500 -408.28077 -408.28077 -6.3938292 -13.379414 2.2873408 -8.0894142 -408.28077 0 1039600 -408.28078 -408.28078 -0.07071165 0.99355158 -0.47954511 -0.72614141 -408.28078 0 1039700 -408.28078 -408.28078 -0.2318278 1.309726 -0.99798148 -1.0072279 -408.28078 0 1039800 -408.28078 -408.28078 0.64414205 0.96175095 0.71494222 0.25573297 -408.28078 0 1039900 -408.28078 -408.28078 -0.0026997381 -5.2457346e-05 0.0046876591 -0.012734416 -408.28078 0 1039964 -408.28078 -408.28078 -0.00088992154 -0.00074586338 0.00026570422 -0.0021896055 -408.28078 0 Loop time of 22.8792 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.280574385 -408.280783966 -408.280783966 Force two-norm initial, final = 0.270494 2.3717e-06 Force max component initial, final = 0.240395 1.86593e-06 Final line search alpha, max atom move = 1 1.86593e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.309 | 21.309 | 21.309 | 0.0 | 93.14 Neigh | 0.3209 | 0.3209 | 0.3209 | 0.0 | 1.40 Comm | 0.38119 | 0.38119 | 0.38119 | 0.0 | 1.67 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.01 Other | | 0.8666 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 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 : 1039964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039964 -408.28033 -408.28033 3.1679038 2.5932464 -0.50307494 7.4135398 -408.28033 0 1040000 -408.28035 -408.28035 -1.8410907 1.6570155 3.6537313 -10.834019 -408.28035 0 1040100 -408.28035 -408.28035 -0.60064452 0.63982716 -2.8427504 0.40098971 -408.28035 0 1040200 -408.28035 -408.28035 -0.18181599 -0.071065966 -0.25747883 -0.21690318 -408.28035 0 1040300 -408.28035 -408.28035 -0.033623167 0.02954143 -0.016639485 -0.11377145 -408.28035 0 1040400 -408.28035 -408.28035 -0.0010809358 -0.00096189597 -0.000211145 -0.0020697665 -408.28035 0 1040500 -408.28035 -408.28035 -1.933667e-06 3.0050721e-06 -6.6007522e-06 -2.2053209e-06 -408.28035 0 1040600 -408.28035 -408.28035 2.8746109e-08 2.7773407e-08 3.3304112e-08 2.5160807e-08 -408.28035 0 1040700 -408.28035 -408.28035 2.2129107e-08 2.3651038e-08 9.6636144e-09 3.3072669e-08 -408.28035 0 1040755 -408.28035 -408.28035 -8.9749574e-09 -4.4038773e-09 -2.2768921e-08 2.4792634e-10 -408.28035 0 Loop time of 35.6003 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 = -408.280333062 -408.28034794 -408.28034794 Force two-norm initial, final = 0.0215764 2.05016e-11 Force max component initial, final = 0.0076951 1.94046e-11 Final line search alpha, max atom move = 1 1.94046e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.683 | 33.683 | 33.683 | 0.0 | 94.61 Neigh | 0.044656 | 0.044656 | 0.044656 | 0.0 | 0.13 Comm | 0.45201 | 0.45201 | 0.45201 | 0.0 | 1.27 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.022059 | 0.022059 | 0.022059 | 0.0 | 0.06 Other | | 1.398 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 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 : 1040755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040755 -408.30685 -408.30685 -51.243763 110.28178 5.4659395 -269.47901 -408.30685 0 1040800 -408.30703 -408.30703 -9.589382 28.921191 -37.641057 -20.04828 -408.30703 0 1040900 -408.30704 -408.30704 -4.6891819 -2.4477801 -2.698496 -8.9212697 -408.30704 0 1041000 -408.30704 -408.30704 0.016955969 0.0074065329 0.022833622 0.020627753 -408.30704 0 1041100 -408.30704 -408.30704 -0.011033341 0.0062151671 -0.011333861 -0.027981328 -408.30704 0 1041200 -408.30704 -408.30704 -2.1313314e-06 8.8190587e-05 -3.3986051e-05 -6.059853e-05 -408.30704 0 1041228 -408.30704 -408.30704 -7.7279734e-07 -1.927574e-07 -2.2034225e-06 7.7787855e-08 -408.30704 0 Loop time of 21.7252 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 = -408.306845603 -408.307040972 -408.307040972 Force two-norm initial, final = 0.258896 1.3727e-08 Force max component initial, final = 0.229661 2.93553e-09 Final line search alpha, max atom move = 1 2.93553e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.21 | 20.21 | 20.21 | 0.0 | 93.02 Neigh | 0.4919 | 0.4919 | 0.4919 | 0.0 | 2.26 Comm | 0.21616 | 0.21616 | 0.21616 | 0.0 | 0.99 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.8063 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 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 : 1041228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041228 -408.35972 -408.35972 -106.91584 211.12563 9.826553 -541.69969 -408.35972 0 1041300 -408.36044 -408.36044 3.6453538 13.912903 3.3729412 -6.3497832 -408.36044 0 1041400 -408.36046 -408.36046 -0.36565629 0.19119565 -1.7274764 0.43931188 -408.36046 0 1041500 -408.36046 -408.36046 0.025348979 0.35579502 0.001569385 -0.28131746 -408.36046 0 1041600 -408.36046 -408.36046 0.012038377 -0.017515969 -0.037248778 0.090879877 -408.36046 0 1041700 -408.36046 -408.36046 -5.6966336e-05 -1.0281358e-05 -2.3915977e-05 -0.00013670167 -408.36046 0 1041800 -408.36046 -408.36046 -1.1377426e-07 -8.3226445e-08 -1.1180429e-07 -1.4629203e-07 -408.36046 0 1041825 -408.36046 -408.36046 2.8952928e-08 2.829474e-08 2.6559077e-08 3.2004968e-08 -408.36046 0 Loop time of 27.5209 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 = -408.359719959 -408.360462409 -408.360462409 Force two-norm initial, final = 0.515568 6.0169e-11 Force max component initial, final = 0.461635 2.72756e-11 Final line search alpha, max atom move = 1 2.72756e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.576 | 25.576 | 25.576 | 0.0 | 92.93 Neigh | 0.55262 | 0.55262 | 0.55262 | 0.0 | 2.01 Comm | 0.30687 | 0.30687 | 0.30687 | 0.0 | 1.12 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.06 Other | | 1.067 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041825 -408.43816 -408.43816 -154.32715 307.6213 20.575438 -791.1782 -408.43816 0 1041900 -408.43971 -408.43971 -12.222096 11.323086 -25.683183 -22.306191 -408.43971 0 1042000 -408.43976 -408.43976 -2.3114476 -1.7530544 -2.6637477 -2.5175407 -408.43976 0 1042100 -408.43976 -408.43976 -1.7452862 0.17003018 -1.178092 -4.2277969 -408.43976 0 1042200 -408.43976 -408.43976 0.27052734 0.29547428 -0.62465799 1.1407657 -408.43976 0 1042300 -408.43976 -408.43976 0.0031479448 -0.00090849484 0.011558301 -0.0012059721 -408.43976 0 1042400 -408.43976 -408.43976 -0.00018199402 -0.00048729626 -1.8241472e-05 -4.0444321e-05 -408.43976 0 1042500 -408.43976 -408.43976 1.6690753e-06 2.0995023e-06 4.8446757e-07 2.4232561e-06 -408.43976 0 1042600 -408.43976 -408.43976 -3.6478735e-08 -7.8272011e-08 -3.5629006e-08 4.4648112e-09 -408.43976 0 1042700 -408.43976 -408.43976 -7.4357144e-09 -1.1601784e-08 -1.087632e-08 1.7096084e-10 -408.43976 0 1042771 -408.43976 -408.43976 -6.2719272e-09 -3.049299e-09 -1.5710511e-08 -5.5971523e-11 -408.43976 0 Loop time of 43.7303 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 = -408.438159564 -408.439763657 -408.439763657 Force two-norm initial, final = 0.752946 1.43014e-11 Force max component initial, final = 0.674165 1.33855e-11 Final line search alpha, max atom move = 1 1.33855e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.46 | 40.46 | 40.46 | 0.0 | 92.52 Neigh | 1.0223 | 1.0223 | 1.0223 | 0.0 | 2.34 Comm | 0.54347 | 0.54347 | 0.54347 | 0.0 | 1.24 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.00 Other | | 1.702 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 88 Dangerous builds = 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 : 1042771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042771 -408.54083 -408.54083 -201.28168 390.88448 30.636293 -1025.3658 -408.54083 0 1042800 -408.54321 -408.54321 -120.2251 -58.266915 -97.671347 -204.73704 -408.54321 0 1042900 -408.54354 -408.54354 -18.016166 -18.34433 -15.369255 -20.334913 -408.54354 0 1043000 -408.54355 -408.54355 0.03777362 0.79110773 -0.088034958 -0.58975192 -408.54355 0 1043100 -408.54355 -408.54355 -1.05287 -2.6043766 -0.43909338 -0.11514001 -408.54355 0 1043200 -408.54355 -408.54355 0.025224017 -0.00075016499 -0.050201586 0.1266238 -408.54355 0 1043278 -408.54355 -408.54355 0.023775942 0.0058760839 0.040193377 0.025258364 -408.54355 0 Loop time of 24.1161 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 = -408.540832037 -408.543547433 -408.543547433 Force two-norm initial, final = 0.973387 4.11724e-05 Force max component initial, final = 0.873578 3.42385e-05 Final line search alpha, max atom move = 1 3.42385e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.619 | 21.619 | 21.619 | 0.0 | 89.65 Neigh | 1.2662 | 1.2662 | 1.2662 | 0.0 | 5.25 Comm | 0.40829 | 0.40829 | 0.40829 | 0.0 | 1.69 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.00 Other | | 0.8209 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 1043278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043278 -408.66569 -408.66569 -244.43947 449.09597 46.143065 -1228.5575 -408.66569 0 1043300 -408.669 -408.669 -78.110042 24.544219 -187.829 -71.045341 -408.669 0 1043400 -408.66964 -408.66964 4.2037379 9.2134508 2.5192371 0.87852591 -408.66964 0 1043500 -408.66966 -408.66966 -0.46368638 0.92197901 -1.560923 -0.75211511 -408.66966 0 1043600 -408.66966 -408.66966 -1.3437864 -1.1419822 -2.0909742 -0.79840278 -408.66966 0 1043700 -408.66966 -408.66966 0.31779766 0.35810027 0.4822315 0.1130612 -408.66966 0 1043800 -408.66966 -408.66966 0.0023590172 -0.0046711082 0.00410581 0.0076423498 -408.66966 0 1043900 -408.66966 -408.66966 0.00014164577 0.00029113929 1.615993e-05 0.00011763809 -408.66966 0 1044000 -408.66966 -408.66966 1.1363562e-07 1.6548426e-06 -1.1757442e-06 -1.381915e-07 -408.66966 0 1044100 -408.66966 -408.66966 -4.3761841e-08 -3.0016153e-09 -9.6899768e-08 -3.1384139e-08 -408.66966 0 1044125 -408.66966 -408.66966 4.7839817e-08 1.4489757e-08 5.7737237e-08 7.1292457e-08 -408.66966 0 Loop time of 39.253 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 = -408.665685615 -408.669661569 -408.669661569 Force two-norm initial, final = 1.16121 7.95848e-11 Force max component initial, final = 1.04648 6.07333e-11 Final line search alpha, max atom move = 1 6.07333e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.275 | 36.275 | 36.275 | 0.0 | 92.41 Neigh | 0.98065 | 0.98065 | 0.98065 | 0.0 | 2.50 Comm | 0.70843 | 0.70843 | 0.70843 | 0.0 | 1.80 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.00 Other | | 1.287 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044125 -408.80973 -408.80973 -277.31363 494.13557 66.202748 -1392.2792 -408.80973 0 1044200 -408.81477 -408.81477 22.720611 21.041563 34.486286 12.633983 -408.81477 0 1044300 -408.81496 -408.81496 12.414378 11.10408 13.223495 12.915559 -408.81496 0 1044400 -408.81496 -408.81496 -2.0753444 -2.9762574 -1.0929334 -2.1568424 -408.81496 0 1044500 -408.81497 -408.81497 -0.08183638 0.32575159 -0.5385774 -0.032683328 -408.81497 0 1044600 -408.81497 -408.81497 -0.05035735 -0.066286716 -0.47290581 0.38812048 -408.81497 0 1044700 -408.81497 -408.81497 0.0064685946 0.0072929124 -0.019386545 0.031499416 -408.81497 0 1044800 -408.81497 -408.81497 0.0048744429 0.0030778987 0.0076618967 0.0038835334 -408.81497 0 1044900 -408.81497 -408.81497 2.5148524e-08 6.8155706e-08 -1.9858959e-07 2.0587946e-07 -408.81497 0 1044993 -408.81497 -408.81497 2.8047749e-09 -2.562835e-09 -1.1454531e-09 1.2122613e-08 -408.81497 0 Loop time of 40.7802 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.80973276 -408.814965292 -408.814965292 Force two-norm initial, final = 1.31274 2.04435e-11 Force max component initial, final = 1.18564 1.03249e-11 Final line search alpha, max atom move = 1 1.03249e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.781 | 36.781 | 36.781 | 0.0 | 90.19 Neigh | 1.8206 | 1.8206 | 1.8206 | 0.0 | 4.46 Comm | 0.63295 | 0.63295 | 0.63295 | 0.0 | 1.55 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.05 Modify | 0.00194 | 0.00194 | 0.00194 | 0.0 | 0.00 Other | | 1.523 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 150 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 : 1044993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044993 -408.96873 -408.96873 -301.69954 511.14885 94.342354 -1510.5898 -408.96873 0 1045000 -408.97292 -408.97292 148.26606 -1.8913221 191.2174 255.47211 -408.97292 0 1045100 -408.9749 -408.9749 40.003575 7.9048139 104.29752 7.8083856 -408.9749 0 1045200 -408.97504 -408.97504 4.4608913 -6.2442506 10.457754 9.1691709 -408.97504 0 1045300 -408.97504 -408.97504 4.0620504 3.82542 0.14188886 8.2188425 -408.97504 0 1045400 -408.97504 -408.97504 -0.00015347767 0.011191651 0.017906392 -0.029558476 -408.97504 0 1045500 -408.97504 -408.97504 -3.8039046e-06 -2.3578791e-06 -3.0936245e-06 -5.9602104e-06 -408.97504 0 1045572 -408.97504 -408.97504 -1.3173316e-06 -1.4144203e-06 -1.3737468e-06 -1.1638278e-06 -408.97504 0 Loop time of 27.5212 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.968728207 -408.975040604 -408.975040604 Force two-norm initial, final = 1.41901 2.18116e-09 Force max component initial, final = 1.28604 1.20353e-09 Final line search alpha, max atom move = 1 1.20353e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.723 | 24.723 | 24.723 | 0.0 | 89.83 Neigh | 1.3324 | 1.3324 | 1.3324 | 0.0 | 4.84 Comm | 0.54262 | 0.54262 | 0.54262 | 0.0 | 1.97 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.00 Other | | 0.9219 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 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 : 1045572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045572 -409.13701 -409.13701 -312.87845 495.45751 130.89751 -1564.9904 -409.13701 0 1045600 -409.1431 -409.1431 13.814027 -170.12732 116.69648 94.872923 -409.1431 0 1045700 -409.14396 -409.14396 -10.994013 21.826516 -33.885387 -20.923169 -409.14396 0 1045800 -409.14401 -409.14401 0.58446728 0.12715526 -1.2519613 2.8782078 -409.14401 0 1045900 -409.14401 -409.14401 -1.2725899 0.79678085 -4.4730696 -0.141481 -409.14401 0 1046000 -409.14401 -409.14401 -0.031043375 -0.08323234 -0.0026084732 -0.0072893128 -409.14401 0 1046100 -409.14401 -409.14401 -0.0029597611 -0.0033637571 -0.0018137242 -0.0037018019 -409.14401 0 1046200 -409.14401 -409.14401 0.00033895693 -0.00035485957 0.0014464798 -7.4749441e-05 -409.14401 0 1046300 -409.14401 -409.14401 1.9699047e-07 1.4731674e-05 1.4716153e-05 -2.8856856e-05 -409.14401 0 1046400 -409.14401 -409.14401 -1.9515778e-09 4.9197327e-09 -1.1330053e-08 5.5558677e-10 -409.14401 0 1046500 -409.14401 -409.14401 -1.7898532e-10 1.7945536e-09 -7.0704075e-09 4.7388979e-09 -409.14401 0 1046519 -409.14401 -409.14401 7.2781571e-09 6.4119845e-09 -5.2350006e-09 2.0657487e-08 -409.14401 0 Loop time of 43.996 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 = -409.137013105 -409.144009237 -409.144009237 Force two-norm initial, final = 1.46431 2.03346e-11 Force max component initial, final = 1.33197 1.75852e-11 Final line search alpha, max atom move = 1 1.75852e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.555 | 40.555 | 40.555 | 0.0 | 92.18 Neigh | 1.292 | 1.292 | 1.292 | 0.0 | 2.94 Comm | 0.62719 | 0.62719 | 0.62719 | 0.0 | 1.43 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0021319 | 0.0021319 | 0.0021319 | 0.0 | 0.00 Other | | 1.519 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046519 -409.30732 -409.30732 -313.02776 440.2011 174.1695 -1553.4539 -409.30732 0 1046600 -409.31427 -409.31427 60.491193 112.48898 3.9928056 64.991799 -409.31427 0 1046700 -409.31441 -409.31441 2.4133059 1.1994093 4.4333731 1.6071352 -409.31441 0 1046800 -409.31441 -409.31441 0.25806886 0.94110392 -0.55909297 0.39219562 -409.31441 0 1046900 -409.31441 -409.31441 0.013613078 0.026587659 0.0044398921 0.009811684 -409.31441 0 1047000 -409.31441 -409.31441 -0.00029532549 1.463591e-05 -0.00055405626 -0.00034655611 -409.31441 0 1047100 -409.31441 -409.31441 5.6783485e-07 8.2473032e-06 -4.9224456e-06 -1.6213531e-06 -409.31441 0 1047172 -409.31441 -409.31441 -1.124021e-07 1.634398e-08 -7.0849647e-08 -2.8270062e-07 -409.31441 0 Loop time of 30.5633 on 1 procs for 653 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 = -409.307322485 -409.314413862 -409.314413862 Force two-norm initial, final = 1.44571 2.50635e-10 Force max component initial, final = 1.32176 2.4059e-10 Final line search alpha, max atom move = 1 2.4059e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.09 | 28.09 | 28.09 | 0.0 | 91.91 Neigh | 0.85694 | 0.85694 | 0.85694 | 0.0 | 2.80 Comm | 0.44427 | 0.44427 | 0.44427 | 0.0 | 1.45 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.00 Other | | 1.17 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1047172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047172 -409.47086 -409.47086 -299.69958 342.37292 226.61249 -1468.0842 -409.47086 0 1047200 -409.47675 -409.47675 -12.92166 -23.611323 -53.124864 37.971207 -409.47675 0 1047300 -409.47733 -409.47733 -11.934173 -11.702743 -9.3961846 -14.703591 -409.47733 0 1047400 -409.47735 -409.47735 -5.6560485 0.9099119 -1.2321641 -16.645893 -409.47735 0 1047500 -409.47735 -409.47735 0.53328918 0.73205425 0.44566925 0.42214402 -409.47735 0 1047600 -409.47735 -409.47735 0.0015396314 -0.011541812 0.0032879124 0.012872794 -409.47735 0 1047700 -409.47735 -409.47735 0.00042567939 -0.00050617022 0.0010513187 0.00073188973 -409.47735 0 Loop time of 26.4759 on 1 procs for 528 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 = -409.470858128 -409.477350166 -409.477350166 Force two-norm initial, final = 1.35849 1.19433e-06 Force max component initial, final = 1.24877 8.94015e-07 Final line search alpha, max atom move = 1 8.94015e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.973 | 23.973 | 23.973 | 0.0 | 90.55 Neigh | 1.2141 | 1.2141 | 1.2141 | 0.0 | 4.59 Comm | 0.36297 | 0.36297 | 0.36297 | 0.0 | 1.37 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.00 Other | | 0.9246 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047700 -409.61789 -409.61789 -266.45548 210.80874 286.80238 -1296.9776 -409.61789 0 1047800 -409.62307 -409.62307 -1.2010086 3.3437327 -6.752039 -0.19471958 -409.62307 0 1047900 -409.62309 -409.62309 -0.29978698 0.58693161 -2.3859657 0.89967321 -409.62309 0 1048000 -409.62309 -409.62309 2.6294278 3.3313015 0.85243423 3.7045476 -409.62309 0 1048100 -409.62309 -409.62309 -0.040455953 0.70993669 -1.4372795 0.60597491 -409.62309 0 1048200 -409.62309 -409.62309 -0.00033033328 -0.033685946 0.0072997127 0.025395234 -409.62309 0 1048300 -409.62309 -409.62309 -0.0009652372 -0.00030035493 -0.0029474729 0.00035211626 -409.62309 0 1048308 -409.62309 -409.62309 -0.00036837912 0.0010387835 -0.0003363695 -0.0018075513 -409.62309 0 Loop time of 30.0214 on 1 procs for 608 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 = -409.617892192 -409.62309449 -409.62309449 Force two-norm initial, final = 1.19959 1.89598e-06 Force max component initial, final = 1.10293 1.53746e-06 Final line search alpha, max atom move = 1 1.53746e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.294 | 27.294 | 27.294 | 0.0 | 90.91 Neigh | 1.0355 | 1.0355 | 1.0355 | 0.0 | 3.45 Comm | 0.33397 | 0.33397 | 0.33397 | 0.0 | 1.11 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.00 Other | | 1.356 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1048308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048308 -409.73872 -409.73872 -219.36377 44.417047 352.07613 -1054.5845 -409.73872 0 1048400 -409.74221 -409.74221 -34.707759 -29.866256 -11.565208 -62.691815 -409.74221 0 1048500 -409.74222 -409.74222 1.5484867 0.29964745 1.1420883 3.2037244 -409.74222 0 1048600 -409.74222 -409.74222 -0.57374489 -1.5507831 -0.25479156 0.084339934 -409.74222 0 1048700 -409.74222 -409.74222 -0.18568238 -0.81607296 -0.2534645 0.51249032 -409.74222 0 1048800 -409.74222 -409.74222 0.51001157 0.5956933 0.068366523 0.86597488 -409.74222 0 1048900 -409.74222 -409.74222 -0.054214198 -0.012446006 0.024264664 -0.17446125 -409.74222 0 1049000 -409.74222 -409.74222 -0.063279652 -0.17315695 -0.10372978 0.087047777 -409.74222 0 1049100 -409.74222 -409.74222 0.0035597826 0.025353091 0.042227856 -0.0569016 -409.74222 0 1049200 -409.74222 -409.74222 0.00015365237 0.0016746208 -0.00059026791 -0.00062339578 -409.74222 0 1049300 -409.74222 -409.74222 3.3121868e-06 1.0053268e-05 -1.3212253e-06 1.2045176e-06 -409.74222 0 1049400 -409.74222 -409.74222 -2.0292547e-07 1.6117967e-07 -5.387271e-07 -2.3122898e-07 -409.74222 0 1049500 -409.74222 -409.74222 -5.8175126e-08 -6.2290201e-08 -1.1579107e-07 3.5558969e-09 -409.74222 0 1049554 -409.74222 -409.74222 2.5491619e-09 2.5550695e-09 5.0987391e-09 -6.3230084e-12 -409.74222 0 Loop time of 60.2735 on 1 procs for 1246 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 = -409.73872032 -409.742223926 -409.742223926 Force two-norm initial, final = 0.991329 7.05492e-12 Force max component initial, final = 0.896601 4.33358e-12 Final line search alpha, max atom move = 1 4.33358e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.121 | 56.121 | 56.121 | 0.0 | 93.11 Neigh | 0.96671 | 0.96671 | 0.96671 | 0.0 | 1.60 Comm | 0.88509 | 0.88509 | 0.88509 | 0.0 | 1.47 Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00 Modify | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 0.00 Other | | 2.297 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049554 -409.82536 -409.82536 -158.68868 -142.4345 415.40018 -749.03172 -409.82536 0 1049600 -409.82709 -409.82709 28.784074 15.723976 46.609161 24.019086 -409.82709 0 1049700 -409.82719 -409.82719 1.0426362 -1.4079227 -1.1218055 5.6576369 -409.82719 0 1049800 -409.82719 -409.82719 -3.0246701 -6.8567406 -1.7306372 -0.48663263 -409.82719 0 1049900 -409.82719 -409.82719 0.012765954 0.001790843 -0.0068578588 0.043364879 -409.82719 0 1049971 -409.82719 -409.82719 -0.0019144303 -0.0020566952 -0.00097475369 -0.0027118421 -409.82719 0 Loop time of 20.666 on 1 procs for 417 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 = -409.825363439 -409.827192108 -409.827192108 Force two-norm initial, final = 0.768119 3.02492e-06 Force max component initial, final = 0.636708 2.30551e-06 Final line search alpha, max atom move = 1 2.30551e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 90.41 Neigh | 0.75502 | 0.75502 | 0.75502 | 0.0 | 3.65 Comm | 0.37474 | 0.37474 | 0.37474 | 0.0 | 1.81 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.00 Other | | 0.8505 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1049971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049971 -409.87339 -409.87339 -86.911945 -326.93885 472.0118 -405.80878 -409.87339 0 1050000 -409.87396 -409.87396 17.251565 21.76987 20.269065 9.7157594 -409.87396 0 1050100 -409.87401 -409.87401 -0.58167891 -0.28266899 -0.86320521 -0.59916254 -409.87401 0 1050200 -409.87401 -409.87401 -0.018542902 -0.020150351 0.12447873 -0.15995709 -409.87401 0 1050300 -409.87401 -409.87401 -0.0011906148 -0.10149944 0.14776961 -0.04984202 -409.87401 0 1050400 -409.87401 -409.87401 -2.6404335e-05 -9.5847059e-06 -5.6082449e-05 -1.3545851e-05 -409.87401 0 1050500 -409.87401 -409.87401 5.8242488e-08 -7.7866225e-07 6.1052612e-07 3.428636e-07 -409.87401 0 1050524 -409.87401 -409.87401 3.5038546e-09 1.5175749e-08 7.2899268e-09 -1.1954112e-08 -409.87401 0 Loop time of 26.7917 on 1 procs for 553 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 = -409.873385748 -409.874013463 -409.874013463 Force two-norm initial, final = 0.609402 9.99751e-11 Force max component initial, final = 0.40118 1.98191e-11 Final line search alpha, max atom move = 1 1.98191e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.834 | 24.834 | 24.834 | 0.0 | 92.69 Neigh | 0.50196 | 0.50196 | 0.50196 | 0.0 | 1.87 Comm | 0.4555 | 0.4555 | 0.4555 | 0.0 | 1.70 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.08 Other | | 0.978 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 1050524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050524 -409.88298 -409.88298 -21.239357 -492.81786 509.65143 -80.551647 -409.88298 0 1050600 -409.88314 -409.88314 5.574488 7.8776018 4.1770123 4.66885 -409.88314 0 1050700 -409.88314 -409.88314 0.22394275 0.023272338 0.94036661 -0.29181069 -409.88314 0 1050800 -409.88314 -409.88314 0.10452066 0.17119848 0.10933789 0.033025616 -409.88314 0 1050900 -409.88314 -409.88314 -0.0077131756 -0.19180955 0.077894999 0.090775027 -409.88314 0 1051000 -409.88314 -409.88314 -0.0097559739 -0.014366203 -0.0062601944 -0.0086415247 -409.88314 0 1051100 -409.88314 -409.88314 -8.4439338e-05 0.00035140093 0.00016011185 -0.00076483079 -409.88314 0 1051200 -409.88314 -409.88314 -6.8466944e-06 -3.3500349e-05 2.6052451e-05 -1.3092185e-05 -409.88314 0 1051300 -409.88314 -409.88314 -6.438612e-08 -5.8781654e-07 3.4782747e-07 4.6830705e-08 -409.88314 0 1051400 -409.88314 -409.88314 -9.4780568e-09 1.1636418e-08 -1.2892079e-08 -2.717851e-08 -409.88314 0 1051477 -409.88314 -409.88314 -9.6304818e-09 -4.6606729e-09 -8.5127206e-09 -1.5718052e-08 -409.88314 0 Loop time of 43.3211 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882978416 -409.883140245 -409.883140245 Force two-norm initial, final = 0.607341 1.59709e-11 Force max component initial, final = 0.433142 1.33586e-11 Final line search alpha, max atom move = 1 1.33586e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.009 | 41.009 | 41.009 | 0.0 | 94.66 Neigh | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.38 Comm | 0.49517 | 0.49517 | 0.49517 | 0.0 | 1.14 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.05 Other | | 1.628 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1051477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051477 -409.85903 -409.85903 45.319572 -613.42883 529.62698 219.76057 -409.85903 0 1051500 -409.85933 -409.85933 -7.3064585 1.3907463 -22.64814 -0.66198184 -409.85933 0 1051600 -409.85935 -409.85935 -0.61704025 3.3066315 -1.5873067 -3.5704456 -409.85935 0 1051700 -409.85935 -409.85935 0.28068825 -0.084377022 0.0040317888 0.92241 -409.85935 0 1051800 -409.85935 -409.85935 -0.4409201 -1.2563174 -0.23714689 0.17070395 -409.85935 0 1051900 -409.85935 -409.85935 -0.0042035252 -0.012886812 -0.0022961773 0.0025724137 -409.85935 0 1052000 -409.85935 -409.85935 -3.5478286e-05 3.7966203e-05 -0.00047076338 0.00032636232 -409.85935 0 1052068 -409.85935 -409.85935 -4.1084022e-06 -3.3692134e-06 -1.2266593e-05 3.3105992e-06 -409.85935 0 Loop time of 27.176 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 = -409.859026975 -409.859347985 -409.859347985 Force two-norm initial, final = 0.716652 3.31533e-08 Force max component initial, final = 0.521332 1.04223e-08 Final line search alpha, max atom move = 1 1.04223e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.381 | 25.381 | 25.381 | 0.0 | 93.39 Neigh | 0.49602 | 0.49602 | 0.49602 | 0.0 | 1.83 Comm | 0.32688 | 0.32688 | 0.32688 | 0.0 | 1.20 Output | 0.020704 | 0.020704 | 0.020704 | 0.0 | 0.08 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.00 Other | | 0.9505 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052068 -409.80975 -409.80975 94.02622 -688.59434 527.47892 443.19408 -409.80975 0 1052100 -409.8105 -409.8105 5.5838582 -2.1806006 14.981529 3.9506459 -409.8105 0 1052200 -409.81054 -409.81054 -0.83606818 -0.37517135 -0.58050822 -1.552525 -409.81054 0 1052300 -409.81054 -409.81054 -1.6477916 -1.8544686 -1.5311329 -1.5577732 -409.81054 0 1052400 -409.81054 -409.81054 -0.47402597 -0.56401783 -0.55381572 -0.30424435 -409.81054 0 1052500 -409.81054 -409.81054 0.94992534 1.5090007 0.8812159 0.45955945 -409.81054 0 1052600 -409.81054 -409.81054 0.032312978 0.068912664 0.026580052 0.0014462166 -409.81054 0 1052700 -409.81054 -409.81054 0.015253649 0.1053071 -0.010909544 -0.048636607 -409.81054 0 1052800 -409.81054 -409.81054 0.045185501 0.048060667 0.042668184 0.044827652 -409.81054 0 1052900 -409.81054 -409.81054 8.2129006e-06 1.0989228e-05 4.6345684e-06 9.0149048e-06 -409.81054 0 1053000 -409.81054 -409.81054 -6.166473e-08 -8.8715169e-08 1.197179e-07 -2.1599692e-07 -409.81054 0 1053065 -409.81054 -409.81054 -6.8299259e-09 -7.9286788e-09 -7.6112902e-09 -4.9498089e-09 -409.81054 0 Loop time of 45.3774 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 = -409.809748952 -409.810536972 -409.810536972 Force two-norm initial, final = 0.837595 1.36741e-11 Force max component initial, final = 0.585233 6.74153e-12 Final line search alpha, max atom move = 1 6.74153e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.534 | 42.534 | 42.534 | 0.0 | 93.73 Neigh | 0.55268 | 0.55268 | 0.55268 | 0.0 | 1.22 Comm | 0.5849 | 0.5849 | 0.5849 | 0.0 | 1.29 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.00 Other | | 1.703 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 1053065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053065 -409.74486 -409.74486 124.08852 -710.60693 495.10198 587.7705 -409.74486 0 1053100 -409.74599 -409.74599 -41.068453 -52.822911 -2.1207356 -68.261711 -409.74599 0 1053200 -409.74607 -409.74607 5.6032756 -0.93356073 2.5982501 15.145137 -409.74607 0 1053300 -409.74607 -409.74607 -0.28057695 -0.73809777 0.46280124 -0.56643431 -409.74607 0 1053400 -409.74607 -409.74607 0.33543018 0.4002823 0.70586278 -0.099854531 -409.74607 0 1053500 -409.74607 -409.74607 -0.019317976 -0.04341954 -0.023062088 0.0085277001 -409.74607 0 1053600 -409.74607 -409.74607 0.00016765188 -0.00049073253 0.00061623253 0.00037745563 -409.74607 0 1053700 -409.74607 -409.74607 3.629132e-06 2.0284826e-06 8.8922363e-06 -3.3322876e-08 -409.74607 0 1053800 -409.74607 -409.74607 1.3071819e-07 1.1608094e-07 1.5060016e-07 1.2547346e-07 -409.74607 0 1053884 -409.74607 -409.74607 6.274306e-09 1.4742933e-08 -4.7459022e-09 8.8258877e-09 -409.74607 0 Loop time of 37.7435 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744856534 -409.746069494 -409.746069494 Force two-norm initial, final = 0.905204 1.92259e-11 Force max component initial, final = 0.603984 1.25366e-11 Final line search alpha, max atom move = 1 1.25366e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 92.72 Neigh | 0.72164 | 0.72164 | 0.72164 | 0.0 | 1.91 Comm | 0.40898 | 0.40898 | 0.40898 | 0.0 | 1.08 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.00 Other | | 1.615 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053884 -409.67386 -409.67386 137.30292 -682.94875 443.47189 651.38562 -409.67386 0 1053900 -409.67504 -409.67504 -77.452367 -232.46 -44.581477 44.684378 -409.67504 0 1054000 -409.67525 -409.67525 3.0281172 0.84317894 7.0197983 1.2213743 -409.67525 0 1054100 -409.67525 -409.67525 -0.57178079 -4.1523317 1.2502805 1.1867088 -409.67525 0 1054200 -409.67525 -409.67525 -0.069373447 -0.10999127 -0.096315289 -0.0018137825 -409.67525 0 1054300 -409.67525 -409.67525 -7.7384764e-05 -0.00035361743 -1.4657131e-05 0.00013612027 -409.67525 0 1054400 -409.67525 -409.67525 -5.0523544e-10 -2.6877095e-08 1.7520813e-08 7.8405762e-09 -409.67525 0 1054500 -409.67525 -409.67525 2.2756829e-09 4.0614225e-09 2.9262988e-09 -1.6067248e-10 -409.67525 0 1054532 -409.67525 -409.67525 9.5318838e-10 -3.9250611e-09 -1.7272987e-09 8.5119249e-09 -409.67525 0 Loop time of 29.6514 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 = -409.673856751 -409.675249423 -409.675249423 Force two-norm initial, final = 0.905177 1.12396e-11 Force max component initial, final = 0.58053 7.2346e-12 Final line search alpha, max atom move = 1 7.2346e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.606 | 27.606 | 27.606 | 0.0 | 93.10 Neigh | 0.51156 | 0.51156 | 0.51156 | 0.0 | 1.73 Comm | 0.35298 | 0.35298 | 0.35298 | 0.0 | 1.19 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.00 Other | | 1.179 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1054532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054532 -409.60507 -409.60507 132.17933 -614.99728 377.09148 634.44378 -409.60507 0 1054600 -409.60633 -409.60633 19.240345 17.705739 -1.5755857 41.590882 -409.60633 0 1054700 -409.60635 -409.60635 0.10553479 1.035734 -0.60637685 -0.11275275 -409.60635 0 1054800 -409.60635 -409.60635 0.61866586 0.040824226 0.45245561 1.3627178 -409.60635 0 1054900 -409.60635 -409.60635 -0.96401408 -0.56821585 -0.96562807 -1.3581983 -409.60635 0 1055000 -409.60635 -409.60635 -0.00020865933 0.0021410588 0.0010471262 -0.003814163 -409.60635 0 1055100 -409.60635 -409.60635 -3.978729e-06 2.5763866e-06 -5.0986664e-06 -9.4139074e-06 -409.60635 0 1055200 -409.60635 -409.60635 1.3772411e-07 -1.1139704e-07 2.82342e-07 2.4222736e-07 -409.60635 0 1055224 -409.60635 -409.60635 1.1236487e-07 1.4807534e-07 7.7486916e-08 1.1153236e-07 -409.60635 0 Loop time of 31.5695 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 = -409.605067882 -409.606349679 -409.606349679 Force two-norm initial, final = 0.835944 1.81194e-10 Force max component initial, final = 0.539356 1.25933e-10 Final line search alpha, max atom move = 1 1.25933e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.358 | 29.358 | 29.358 | 0.0 | 92.99 Neigh | 0.58821 | 0.58821 | 0.58821 | 0.0 | 1.86 Comm | 0.48819 | 0.48819 | 0.48819 | 0.0 | 1.55 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.00 Other | | 1.133 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 1055224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055224 -409.54513 -409.54513 118.98756 -505.79997 303.91987 558.84277 -409.54513 0 1055300 -409.54608 -409.54608 3.1490804 -0.29173921 -2.7851422 12.524123 -409.54608 0 1055400 -409.54609 -409.54609 0.37104046 -3.7474175 1.073492 3.787047 -409.54609 0 1055500 -409.54609 -409.54609 0.58574147 1.6451631 0.65483992 -0.54277864 -409.54609 0 1055600 -409.54609 -409.54609 -0.10374277 -0.43252372 -0.083737358 0.20503277 -409.54609 0 1055700 -409.54609 -409.54609 -0.0013032664 0.0036268837 -0.014318312 0.0067816294 -409.54609 0 1055800 -409.54609 -409.54609 -1.8786686e-05 -9.8655704e-05 0.00011805944 -7.5763799e-05 -409.54609 0 1055898 -409.54609 -409.54609 -2.0590482e-07 -2.3986547e-06 9.7831075e-07 8.0262945e-07 -409.54609 0 Loop time of 31.211 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 = -409.545125052 -409.546092196 -409.546092196 Force two-norm initial, final = 0.70835 2.36475e-09 Force max component initial, final = 0.475136 2.04004e-09 Final line search alpha, max atom move = 1 2.04004e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.98 | 28.98 | 28.98 | 0.0 | 92.85 Neigh | 0.70168 | 0.70168 | 0.70168 | 0.0 | 2.25 Comm | 0.48399 | 0.48399 | 0.48399 | 0.0 | 1.55 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.021989 | 0.021989 | 0.021989 | 0.0 | 0.07 Other | | 1.023 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055898 -409.49897 -409.49897 90.492974 -378.80087 219.95113 430.32865 -409.49897 0 1055900 -409.49906 -409.49906 67.072133 124.29929 56.97267 19.944437 -409.49906 0 1056000 -409.49954 -409.49954 -3.3313708 -2.7769391 -4.6368086 -2.5803647 -409.49954 0 1056100 -409.49954 -409.49954 -0.22644261 -0.66254598 -0.71060073 0.6938189 -409.49954 0 1056200 -409.49954 -409.49954 -1.1702806 -0.51277645 -2.2878578 -0.7102076 -409.49954 0 1056300 -409.49954 -409.49954 0.10402529 0.17199205 0.059109934 0.080973884 -409.49954 0 1056400 -409.49954 -409.49954 -1.3279666e-05 -0.00045968048 -0.0007393082 0.0011591497 -409.49954 0 1056500 -409.49954 -409.49954 7.4866558e-06 6.2988807e-06 7.7086861e-06 8.4524007e-06 -409.49954 0 1056571 -409.49954 -409.49954 2.8656822e-07 3.2250632e-06 -7.059792e-07 -1.6593794e-06 -409.49954 0 Loop time of 30.8718 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498972351 -409.499542801 -409.499542801 Force two-norm initial, final = 0.535819 3.1996e-09 Force max component initial, final = 0.365906 2.74292e-09 Final line search alpha, max atom move = 1 2.74292e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.967 | 28.967 | 28.967 | 0.0 | 93.83 Neigh | 0.36067 | 0.36067 | 0.36067 | 0.0 | 1.17 Comm | 0.28142 | 0.28142 | 0.28142 | 0.0 | 0.91 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Other | | 1.26 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1056571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056571 -409.46996 -409.46996 57.66144 -230.53695 134.27356 269.24771 -409.46996 0 1056600 -409.47017 -409.47017 -4.2494771 -2.546375 -8.053105 -2.1489513 -409.47017 0 1056700 -409.47019 -409.47019 -0.13076441 0.97638718 2.2612155 -3.6298959 -409.47019 0 1056800 -409.47019 -409.47019 -3.2322373 -1.8690274 -2.9241509 -4.9035337 -409.47019 0 1056900 -409.47019 -409.47019 -1.2539282 -0.2052948 -1.4840135 -2.0724763 -409.47019 0 1057000 -409.47019 -409.47019 5.5616932e-05 0.0097637247 0.028610925 -0.038207799 -409.47019 0 1057048 -409.47019 -409.47019 0.026181217 -0.058138348 0.069120207 0.067561793 -409.47019 0 Loop time of 21.8148 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.469960484 -409.470189677 -409.470189677 Force two-norm initial, final = 0.331263 0.000100462 Force max component initial, final = 0.228957 5.8776e-05 Final line search alpha, max atom move = 1 5.8776e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 93.22 Neigh | 0.34886 | 0.34886 | 0.34886 | 0.0 | 1.60 Comm | 0.24411 | 0.24411 | 0.24411 | 0.0 | 1.12 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.00 Other | | 0.8838 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1057048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057048 -409.46 -409.46 21.068474 -78.485023 44.786654 96.90379 -409.46 0 1057100 -409.46004 -409.46004 6.9371399 9.6682902 6.22008 4.9230495 -409.46004 0 1057200 -409.46004 -409.46004 -0.92705799 -2.1415123 1.6491897 -2.2888514 -409.46004 0 1057300 -409.46004 -409.46004 0.0081256188 0.032216861 0.058835702 -0.066675707 -409.46004 0 1057400 -409.46004 -409.46004 -0.010758082 -0.0078117317 -0.021940322 -0.0025221934 -409.46004 0 1057500 -409.46004 -409.46004 0.0001261565 2.5257432e-05 0.0002296325 0.00012357958 -409.46004 0 1057600 -409.46004 -409.46004 1.3498747e-08 4.5627991e-07 4.5437776e-07 -8.7016143e-07 -409.46004 0 1057700 -409.46004 -409.46004 -7.2710357e-08 -1.0593314e-07 -4.8723419e-08 -6.3474517e-08 -409.46004 0 1057769 -409.46004 -409.46004 1.3890581e-09 9.8490333e-09 2.102605e-09 -7.784464e-09 -409.46004 0 Loop time of 32.736 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.460003224 -409.460037389 -409.460037389 Force two-norm initial, final = 0.116472 1.15211e-11 Force max component initial, final = 0.0824066 8.37601e-12 Final line search alpha, max atom move = 1 8.37601e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.928 | 30.928 | 30.928 | 0.0 | 94.48 Neigh | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.37 Comm | 0.46705 | 0.46705 | 0.46705 | 0.0 | 1.43 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.00 Other | | 1.218 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057769 -409.46971 -409.46971 -19.571096 75.844358 -42.592546 -91.9651 -409.46971 0 1057800 -409.46974 -409.46974 -0.43381257 -4.611544 -0.90251255 4.2126188 -409.46974 0 1057900 -409.46975 -409.46975 -0.37244074 -0.40994404 -0.28749794 -0.41988023 -409.46975 0 1058000 -409.46975 -409.46975 -0.11821642 -0.088212197 -0.19012597 -0.076311102 -409.46975 0 1058100 -409.46975 -409.46975 -0.026805081 -0.040868991 -0.012916736 -0.026629515 -409.46975 0 1058200 -409.46975 -409.46975 -0.00038057446 -0.0031995344 -0.00021430194 0.0022721129 -409.46975 0 1058300 -409.46975 -409.46975 -3.6707123e-06 -6.5398977e-06 -1.1206147e-06 -3.3516246e-06 -409.46975 0 1058400 -409.46975 -409.46975 1.1120131e-07 6.712501e-08 3.8709579e-07 -1.2061688e-07 -409.46975 0 1058500 -409.46975 -409.46975 -3.8238687e-09 2.3968781e-09 -3.026245e-08 1.6393966e-08 -409.46975 0 1058600 -409.46975 -409.46975 2.71649e-10 5.7722247e-09 -3.5738936e-09 -1.383384e-09 -409.46975 0 1058615 -409.46975 -409.46975 2.4158377e-09 4.0090477e-09 4.3005011e-09 -1.0620356e-09 -409.46975 0 Loop time of 38.2949 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.469713402 -409.469745618 -409.469745618 Force two-norm initial, final = 0.111395 5.37981e-12 Force max component initial, final = 0.0782081 3.6572e-12 Final line search alpha, max atom move = 1 3.6572e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.292 | 36.292 | 36.292 | 0.0 | 94.77 Neigh | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.32 Comm | 0.43461 | 0.43461 | 0.43461 | 0.0 | 1.13 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.05 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.00 Other | | 1.424 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058615 -409.49846 -409.49846 -52.7266 230.228 -129.62682 -258.78097 -409.49846 0 1058700 -409.49868 -409.49868 8.1421633 -0.44889589 10.189292 14.686094 -409.49868 0 1058800 -409.49868 -409.49868 0.68634951 2.7977477 -0.33801602 -0.40068319 -409.49868 0 1058900 -409.49868 -409.49868 -0.46815523 -0.587455 0.87533574 -1.6923464 -409.49868 0 1059000 -409.49868 -409.49868 0.037597529 0.054753584 0.044410404 0.013628599 -409.49868 0 1059100 -409.49868 -409.49868 -2.4647564e-05 0.00025713749 -0.00028046375 -5.0616433e-05 -409.49868 0 1059197 -409.49868 -409.49868 6.9327277e-06 -1.4520405e-05 9.4347901e-05 -5.9029313e-05 -409.49868 0 Loop time of 26.7767 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 = -409.498464467 -409.498684176 -409.498684176 Force two-norm initial, final = 0.323204 9.62791e-08 Force max component initial, final = 0.220067 8.02346e-08 Final line search alpha, max atom move = 1 8.02346e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.993 | 24.993 | 24.993 | 0.0 | 93.34 Neigh | 0.42621 | 0.42621 | 0.42621 | 0.0 | 1.59 Comm | 0.43211 | 0.43211 | 0.43211 | 0.0 | 1.61 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.9237 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1059197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059197 -409.54428 -409.54428 -86.693364 370.09172 -213.64703 -416.52478 -409.54428 0 1059200 -409.54439 -409.54439 41.732715 -63.357345 313.2577 -124.70221 -409.54439 0 1059300 -409.54483 -409.54483 0.068971104 14.523024 -16.260572 1.9444616 -409.54483 0 1059400 -409.54483 -409.54483 1.1439592 -0.58644019 0.72703877 3.2912791 -409.54483 0 1059500 -409.54483 -409.54483 -0.036252889 -0.028386413 -0.023940504 -0.056431748 -409.54483 0 1059540 -409.54483 -409.54483 0.00016689007 -0.0015373825 0.010426078 -0.0083880252 -409.54483 0 Loop time of 15.9833 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.544277487 -409.544830069 -409.544830069 Force two-norm initial, final = 0.520745 1.51679e-05 Force max component initial, final = 0.354196 8.86619e-06 Final line search alpha, max atom move = 1 8.86619e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 91.67 Neigh | 0.50797 | 0.50797 | 0.50797 | 0.0 | 3.18 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 1.48 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.00 Other | | 0.5856 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059540 -409.6038 -409.6038 -112.97067 492.3684 -293.69637 -537.58402 -409.6038 0 1059600 -409.60469 -409.60469 -19.920656 -11.223182 -13.698896 -34.839891 -409.60469 0 1059700 -409.60473 -409.60473 2.5714873 0.3567467 9.2192715 -1.8615564 -409.60473 0 1059800 -409.60473 -409.60473 1.1616686 5.0399235 0.43246053 -1.9873784 -409.60473 0 1059900 -409.60473 -409.60473 0.096938972 0.066983421 0.14398329 0.079850204 -409.60473 0 1060000 -409.60473 -409.60473 0.14016425 0.66588921 -0.037794905 -0.20760154 -409.60473 0 1060100 -409.60473 -409.60473 0.026848556 -0.0080970464 0.11869044 -0.030047729 -409.60473 0 1060200 -409.60473 -409.60473 0.03978179 0.00036030105 -0.057360463 0.17634553 -409.60473 0 1060300 -409.60473 -409.60473 0.0035782885 0.0012295631 0.0081919413 0.0013133611 -409.60473 0 1060400 -409.60473 -409.60473 6.2949347e-05 0.00026684735 0.00011190174 -0.00018990105 -409.60473 0 1060500 -409.60473 -409.60473 8.6767601e-07 2.7014636e-07 1.5910396e-06 7.4184207e-07 -409.60473 0 1060567 -409.60473 -409.60473 -3.8432445e-08 -3.7006307e-08 -3.0597295e-08 -4.7693732e-08 -409.60473 0 Loop time of 47.2018 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 = -409.603795536 -409.604729578 -409.604729578 Force two-norm initial, final = 0.685045 7.27437e-11 Force max component initial, final = 0.457107 4.05575e-11 Final line search alpha, max atom move = 1 4.05575e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.875 | 43.875 | 43.875 | 0.0 | 92.95 Neigh | 1.0081 | 1.0081 | 1.0081 | 0.0 | 2.14 Comm | 0.56746 | 0.56746 | 0.56746 | 0.0 | 1.20 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.022684 | 0.022684 | 0.022684 | 0.0 | 0.05 Other | | 1.728 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1060567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060567 -409.67213 -409.67213 -129.31063 591.84629 -367.28016 -612.49803 -409.67213 0 1060600 -409.67325 -409.67325 -25.713166 -37.128482 9.2207312 -49.231746 -409.67325 0 1060700 -409.67337 -409.67337 1.5619942 -2.6993454 3.4884951 3.8968328 -409.67337 0 1060800 -409.67338 -409.67338 -0.77120786 -0.57226454 -1.5648508 -0.17650825 -409.67338 0 1060900 -409.67338 -409.67338 -0.31851606 -0.12113775 -0.6336479 -0.20076252 -409.67338 0 1061000 -409.67338 -409.67338 0.0021426735 -0.0045748184 -0.0013701245 0.012372963 -409.67338 0 1061100 -409.67338 -409.67338 0.0015239445 0.00083702231 0.0025951466 0.0011396647 -409.67338 0 1061200 -409.67338 -409.67338 1.5607285e-06 4.9628641e-06 4.1418791e-06 -4.4225576e-06 -409.67338 0 1061281 -409.67338 -409.67338 1.5875808e-06 1.3911375e-06 1.430365e-06 1.9412397e-06 -409.67338 0 Loop time of 32.9122 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 = -409.672134053 -409.673375407 -409.673375407 Force two-norm initial, final = 0.807134 2.37551e-09 Force max component initial, final = 0.520758 1.65065e-09 Final line search alpha, max atom move = 1 1.65065e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.74 | 30.74 | 30.74 | 0.0 | 93.40 Neigh | 0.58326 | 0.58326 | 0.58326 | 0.0 | 1.77 Comm | 0.42966 | 0.42966 | 0.42966 | 0.0 | 1.31 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.00 Other | | 1.158 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061281 -409.74271 -409.74271 -129.76384 664.50895 -428.69467 -625.1058 -409.74271 0 1061300 -409.74387 -409.74387 -32.977687 -13.020873 -59.068825 -26.843365 -409.74387 0 1061400 -409.74405 -409.74405 -1.1523352 2.467304 -7.9991765 2.074867 -409.74405 0 1061500 -409.74406 -409.74406 -2.202686 -3.9236633 -0.55039019 -2.1340044 -409.74406 0 1061600 -409.74406 -409.74406 -0.46926982 -0.14607127 -0.22101162 -1.0407266 -409.74406 0 1061700 -409.74406 -409.74406 -0.029355304 0.35275715 -0.029601155 -0.41122191 -409.74406 0 1061800 -409.74406 -409.74406 3.1314831e-05 -0.0016027774 0.00050093674 0.0011957852 -409.74406 0 1061900 -409.74406 -409.74406 2.6477084e-06 -0.00016075913 9.7845725e-05 7.0856532e-05 -409.74406 0 1062000 -409.74406 -409.74406 -2.0671012e-07 -9.0413876e-07 -1.3116474e-07 4.1517313e-07 -409.74406 0 1062085 -409.74406 -409.74406 -8.5955313e-09 -1.7473965e-08 -3.7060566e-08 2.8747937e-08 -409.74406 0 Loop time of 37.0834 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742711344 -409.744058631 -409.744058631 Force two-norm initial, final = 0.874956 5.10963e-11 Force max component initial, final = 0.564919 3.15102e-11 Final line search alpha, max atom move = 1 3.15102e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.395 | 34.395 | 34.395 | 0.0 | 92.75 Neigh | 0.81295 | 0.81295 | 0.81295 | 0.0 | 2.19 Comm | 0.57157 | 0.57157 | 0.57157 | 0.0 | 1.54 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.06 Other | | 1.281 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1062085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062085 -409.80737 -409.80737 -119.32344 690.11906 -478.62229 -569.46709 -409.80737 0 1062100 -409.80839 -409.80839 -43.463847 2.4062578 -176.70888 43.911086 -409.80839 0 1062200 -409.80855 -409.80855 0.00081896391 -0.7123072 0.1623566 0.55240749 -409.80855 0 1062300 -409.80855 -409.80855 0.48141007 2.768026 2.0121943 -3.3359901 -409.80855 0 1062400 -409.80855 -409.80855 -0.080431607 -0.099630921 -0.0087457949 -0.13291811 -409.80855 0 1062500 -409.80855 -409.80855 0.005501244 0.01038806 0.000887148 0.005228524 -409.80855 0 Loop time of 19.3048 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 = -409.8073733 -409.80855327 -409.80855327 Force two-norm initial, final = 0.877522 9.95041e-06 Force max component initial, final = 0.58663 8.8262e-06 Final line search alpha, max atom move = 1 8.8262e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.64 | 17.64 | 17.64 | 0.0 | 91.38 Neigh | 0.56789 | 0.56789 | 0.56789 | 0.0 | 2.94 Comm | 0.38331 | 0.38331 | 0.38331 | 0.0 | 1.99 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.00 Other | | 0.7124 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062500 -409.85677 -409.85677 -93.104435 669.85126 -514.14997 -435.0146 -409.85677 0 1062600 -409.85754 -409.85754 -4.4907481 -3.0039416 -10.048359 -0.41994358 -409.85754 0 1062700 -409.85754 -409.85754 -0.11925963 -0.0083042483 -0.052201415 -0.29727321 -409.85754 0 1062800 -409.85754 -409.85754 0.017175376 0.085776044 0.021021542 -0.055271456 -409.85754 0 1062900 -409.85754 -409.85754 0.0034203776 0.007104897 0.0041492833 -0.00099304759 -409.85754 0 1063000 -409.85754 -409.85754 1.4118792e-05 7.7416184e-05 5.197389e-05 -8.7033697e-05 -409.85754 0 1063098 -409.85754 -409.85754 2.4145479e-07 2.1334991e-07 1.2945892e-07 3.8155555e-07 -409.85754 0 Loop time of 27.3373 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 = -409.856769442 -409.857543815 -409.857543815 Force two-norm initial, final = 0.816833 7.13642e-10 Force max component initial, final = 0.569349 3.24336e-10 Final line search alpha, max atom move = 1 3.24336e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 93.90 Neigh | 0.38436 | 0.38436 | 0.38436 | 0.0 | 1.41 Comm | 0.24001 | 0.24001 | 0.24001 | 0.0 | 0.88 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.01 Other | | 1.041 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1063098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063098 -409.88135 -409.88135 -45.480494 606.33676 -524.34496 -218.43329 -409.88135 0 1063100 -409.88151 -409.88151 -40.874166 -35.241597 -45.427498 -41.953402 -409.88151 0 1063200 -409.88167 -409.88167 1.7487677 0.19841861 0.54439526 4.5034893 -409.88167 0 1063300 -409.88167 -409.88167 -0.12728998 0.13125209 -0.38580895 -0.12731309 -409.88167 0 1063400 -409.88167 -409.88167 0.50508468 0.43601311 0.3518382 0.72740274 -409.88167 0 1063500 -409.88167 -409.88167 0.0029837272 -0.017653575 0.068900411 -0.042295654 -409.88167 0 1063600 -409.88167 -409.88167 -0.00033535178 -0.00016220269 -0.0010008324 0.0001569798 -409.88167 0 1063700 -409.88167 -409.88167 -6.0297312e-07 1.8356861e-06 -5.8570167e-06 2.2124113e-06 -409.88167 0 1063800 -409.88167 -409.88167 -2.2369056e-07 4.9462425e-08 -1.8720438e-07 -5.3332973e-07 -409.88167 0 1063888 -409.88167 -409.88167 -2.3904951e-08 -3.4643275e-08 -1.8960972e-08 -1.8110604e-08 -409.88167 0 Loop time of 36.5771 on 1 procs for 790 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 = -409.881351716 -409.881671851 -409.881671851 Force two-norm initial, final = 0.709098 3.75518e-11 Force max component initial, final = 0.515327 2.94324e-11 Final line search alpha, max atom move = 1 2.94324e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.387 | 34.387 | 34.387 | 0.0 | 94.01 Neigh | 0.27146 | 0.27146 | 0.27146 | 0.0 | 0.74 Comm | 0.58519 | 0.58519 | 0.58519 | 0.0 | 1.60 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.022236 | 0.022236 | 0.022236 | 0.0 | 0.06 Other | | 1.311 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063888 -409.87284 -409.87284 18.843407 490.92579 -512.21687 77.821299 -409.87284 0 1063900 -409.873 -409.873 4.583235 2.512639 7.3906955 3.8463704 -409.873 0 1064000 -409.873 -409.873 -1.2784005 3.3965171 -5.5785428 -1.6531758 -409.873 0 1064100 -409.873 -409.873 1.9045497 0.62208063 2.2180654 2.8735031 -409.873 0 1064200 -409.873 -409.873 0.39877882 0.77357191 0.42102002 0.0017445332 -409.873 0 1064300 -409.873 -409.873 0.0077140818 -0.12323885 0.43740628 -0.29102519 -409.873 0 1064400 -409.873 -409.873 -0.035384235 -0.0192693 -0.028223539 -0.058659866 -409.873 0 1064500 -409.873 -409.873 -0.0023175034 -0.0022854431 -0.0030825777 -0.0015844894 -409.873 0 1064600 -409.873 -409.873 2.9696407e-05 2.9959482e-05 2.913015e-05 2.9999589e-05 -409.873 0 1064694 -409.873 -409.873 -7.6027068e-10 4.1342221e-08 -3.338982e-08 -1.0233213e-08 -409.873 0 Loop time of 37.4495 on 1 procs for 806 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 = -409.872843986 -409.873003967 -409.873003967 Force two-norm initial, final = 0.607525 5.09844e-11 Force max component initial, final = 0.435319 3.51267e-11 Final line search alpha, max atom move = 1 3.51267e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.48 | 35.48 | 35.48 | 0.0 | 94.74 Neigh | 0.049257 | 0.049257 | 0.049257 | 0.0 | 0.13 Comm | 0.53302 | 0.53302 | 0.53302 | 0.0 | 1.42 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 1.385 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1064694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064694 -409.82605 -409.82605 86.806822 332.75069 -482.19161 409.86139 -409.82605 0 1064700 -409.82648 -409.82648 12.586877 17.466022 28.640892 -8.3462815 -409.82648 0 1064800 -409.82668 -409.82668 -4.5201746 -10.670801 -5.638201 2.748478 -409.82668 0 1064900 -409.82668 -409.82668 0.13744947 -0.092837169 -1.4384256 1.9436112 -409.82668 0 1065000 -409.82668 -409.82668 -1.2290926 -1.1929625 -1.8157025 -0.67861279 -409.82668 0 1065100 -409.82668 -409.82668 -0.38097987 -0.31263094 -0.67158678 -0.15872188 -409.82668 0 1065200 -409.82668 -409.82668 -0.0058172936 -0.040412179 -0.02558377 0.048544068 -409.82668 0 1065300 -409.82668 -409.82668 0.0058346411 0.0059454224 0.0035386794 0.0080198214 -409.82668 0 1065340 -409.82668 -409.82668 0.00015858631 0.052234139 -0.022646299 -0.029112081 -409.82668 0 Loop time of 29.6767 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.826054956 -409.826684342 -409.826684342 Force two-norm initial, final = 0.619701 5.5121e-05 Force max component initial, final = 0.409807 4.43884e-05 Final line search alpha, max atom move = 1 4.43884e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.818 | 27.818 | 27.818 | 0.0 | 93.74 Neigh | 0.37635 | 0.37635 | 0.37635 | 0.0 | 1.27 Comm | 0.51483 | 0.51483 | 0.51483 | 0.0 | 1.73 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.07 Other | | 0.9455 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1065340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065340 -409.74036 -409.74036 164.53118 151.08634 -431.11275 773.61996 -409.74036 0 1065400 -409.74215 -409.74215 -32.451687 -36.440611 8.1286384 -69.043088 -409.74215 0 1065500 -409.74222 -409.74222 -1.7040359 0.25812724 -4.1071322 -1.2631029 -409.74222 0 1065600 -409.74223 -409.74223 -1.7742003 -1.5625129 -1.9887606 -1.7713274 -409.74223 0 1065700 -409.74223 -409.74223 -0.033951253 -0.88558205 -0.44717823 1.2309065 -409.74223 0 1065800 -409.74223 -409.74223 -0.01122864 -0.10016868 0.024473875 0.042008882 -409.74223 0 1065900 -409.74223 -409.74223 -0.0041404557 -0.0023713971 0.027503808 -0.037553778 -409.74223 0 1066000 -409.74223 -409.74223 -0.00045475108 -0.0033462817 -0.00027280308 0.0022548315 -409.74223 0 1066100 -409.74223 -409.74223 1.3841361e-05 -0.0002357149 1.0432603e-05 0.00026680638 -409.74223 0 1066200 -409.74223 -409.74223 -1.2195047e-08 -1.8742083e-09 4.4218661e-08 -7.8929594e-08 -409.74223 0 1066300 -409.74223 -409.74223 -9.8523393e-09 1.6862436e-10 -1.87369e-08 -1.0988743e-08 -409.74223 0 1066319 -409.74223 -409.74223 1.098434e-08 -1.9053471e-08 5.9689681e-09 4.6037522e-08 -409.74223 0 Loop time of 45.3527 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.740359679 -409.742226733 -409.742226733 Force two-norm initial, final = 0.794928 4.31883e-11 Force max component initial, final = 0.65753 3.91235e-11 Final line search alpha, max atom move = 1 3.91235e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.031 | 42.031 | 42.031 | 0.0 | 92.68 Neigh | 1.0589 | 1.0589 | 1.0589 | 0.0 | 2.33 Comm | 0.67031 | 0.67031 | 0.67031 | 0.0 | 1.48 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 0.01 Other | | 1.59 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066319 -409.61996 -409.61996 230.98612 -42.092449 -369.40311 1104.4539 -409.61996 0 1066400 -409.62354 -409.62354 1.3823373 0.84872049 -1.3160913 4.6143829 -409.62354 0 1066500 -409.62358 -409.62358 -3.0899802 -3.7134037 -2.9623748 -2.594162 -409.62358 0 1066600 -409.62359 -409.62359 0.3224284 2.1774798 1.474939 -2.6851337 -409.62359 0 1066700 -409.62359 -409.62359 -0.26927325 -0.30629929 -0.39627107 -0.10524939 -409.62359 0 1066800 -409.62359 -409.62359 -0.0007393046 -0.0011623552 0.0039864145 -0.0050419731 -409.62359 0 1066900 -409.62359 -409.62359 0.00098969462 -0.0081659715 -0.0023201131 0.013455168 -409.62359 0 1066916 -409.62359 -409.62359 0.011083959 0.016469636 0.0045993912 0.012182851 -409.62359 0 Loop time of 27.8612 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 = -409.619956658 -409.623585721 -409.623585721 Force two-norm initial, final = 1.03892 1.79731e-05 Force max component initial, final = 0.938835 1.40033e-05 Final line search alpha, max atom move = 1 1.40033e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.508 | 25.508 | 25.508 | 0.0 | 91.55 Neigh | 0.88456 | 0.88456 | 0.88456 | 0.0 | 3.17 Comm | 0.40517 | 0.40517 | 0.40517 | 0.0 | 1.45 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.08 Other | | 1.042 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1066916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066916 -409.47278 -409.47278 284.78089 -217.44238 -306.76273 1378.5478 -409.47278 0 1067000 -409.47819 -409.47819 -50.851905 -112.17421 -74.798817 34.417311 -409.47819 0 1067100 -409.47823 -409.47823 -0.61351362 -2.3300885 0.33609908 0.15344857 -409.47823 0 1067200 -409.47823 -409.47823 -0.59746221 -3.3860183 0.43986779 1.1537638 -409.47823 0 1067300 -409.47823 -409.47823 -0.51150145 0.45855821 -0.983646 -1.0094166 -409.47823 0 1067400 -409.47823 -409.47823 0.018296287 0.023678758 0.022395123 0.0088149797 -409.47823 0 1067500 -409.47823 -409.47823 -0.00015407141 0.00021797457 0.00037994546 -0.0010601342 -409.47823 0 1067522 -409.47823 -409.47823 0.0007482177 0.00078132887 0.00085526926 0.00060805498 -409.47823 0 Loop time of 27.9307 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 = -409.472778463 -409.478232979 -409.478232979 Force two-norm initial, final = 1.27521 1.49852e-06 Force max component initial, final = 1.17203 7.2736e-07 Final line search alpha, max atom move = 1 7.2736e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.868 | 25.868 | 25.868 | 0.0 | 92.61 Neigh | 0.67098 | 0.67098 | 0.67098 | 0.0 | 2.40 Comm | 0.19165 | 0.19165 | 0.19165 | 0.0 | 0.69 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.01 Other | | 1.199 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067522 -409.30873 -409.30873 320.53456 -365.7554 -242.72114 1570.0802 -409.30873 0 1067600 -409.31546 -409.31546 -2.1146756 9.0355185 -10.734985 -4.6445602 -409.31546 0 1067700 -409.31558 -409.31558 -1.4021552 -1.3083832 -1.0146269 -1.8834554 -409.31558 0 1067800 -409.31558 -409.31558 -0.43362574 -0.3422978 -0.46253111 -0.49604831 -409.31558 0 1067900 -409.31558 -409.31558 0.3005645 0.31669024 0.2873357 0.29766754 -409.31558 0 1068000 -409.31558 -409.31558 0.00061365124 -0.0036355325 0.0045418669 0.00093461927 -409.31558 0 1068100 -409.31558 -409.31558 1.3533415e-05 0.00012657245 -1.1763437e-05 -7.420877e-05 -409.31558 0 1068200 -409.31558 -409.31558 5.6955064e-07 -1.1693385e-06 -8.784201e-07 3.7564106e-06 -409.31558 0 1068300 -409.31558 -409.31558 2.459227e-08 2.0585779e-08 6.8294432e-09 4.6361586e-08 -409.31558 0 1068371 -409.31558 -409.31558 -6.0996289e-09 -3.5810285e-09 -4.9964733e-09 -9.721385e-09 -409.31558 0 Loop time of 39.1238 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 = -409.308732444 -409.315581904 -409.315581904 Force two-norm initial, final = 1.45392 1.39504e-11 Force max component initial, final = 1.33518 8.26503e-12 Final line search alpha, max atom move = 1 8.26503e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.216 | 36.216 | 36.216 | 0.0 | 92.57 Neigh | 0.88677 | 0.88677 | 0.88677 | 0.0 | 2.27 Comm | 0.6144 | 0.6144 | 0.6144 | 0.0 | 1.57 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.022375 | 0.022375 | 0.022375 | 0.0 | 0.06 Other | | 1.384 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1068371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068371 -409.13785 -409.13785 336.71762 -473.53752 -186.20783 1669.8982 -409.13785 0 1068400 -409.14466 -409.14466 -34.596415 -22.909984 5.9193215 -86.798584 -409.14466 0 1068500 -409.14535 -409.14535 4.5229183 4.7590664 3.4609354 5.3487531 -409.14535 0 1068600 -409.14536 -409.14536 -0.87363146 -1.1459139 -0.44116714 -1.0338134 -409.14536 0 1068700 -409.14536 -409.14536 -0.0044773199 -0.023276258 0.028520968 -0.01867667 -409.14536 0 1068800 -409.14536 -409.14536 0.00015924794 0.00027944063 0.00030151791 -0.00010321471 -409.14536 0 1068837 -409.14536 -409.14536 -8.6433694e-05 0.00093215834 -0.0020041537 0.00081269431 -409.14536 0 Loop time of 21.828 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 = -409.137850672 -409.145363194 -409.145363194 Force two-norm initial, final = 1.55507 2.01689e-06 Force max component initial, final = 1.42043 1.70519e-06 Final line search alpha, max atom move = 1 1.70519e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.921 | 19.921 | 19.921 | 0.0 | 91.26 Neigh | 0.80828 | 0.80828 | 0.80828 | 0.0 | 3.70 Comm | 0.31731 | 0.31731 | 0.31731 | 0.0 | 1.45 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.00 Other | | 0.7798 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068837 -408.96907 -408.96907 337.10614 -533.33615 -140.59404 1685.2486 -408.96907 0 1068900 -408.97633 -408.97633 7.585275 10.128712 18.878882 -6.2517689 -408.97633 0 1069000 -408.97649 -408.97649 3.6691265 -5.8743881 -1.0335467 17.915314 -408.97649 0 1069100 -408.97649 -408.97649 0.19389967 0.079363822 -0.29814136 0.80047656 -408.97649 0 1069200 -408.97649 -408.97649 -0.20122818 -0.70504312 2.4016555 -2.300297 -408.97649 0 1069300 -408.97649 -408.97649 0.0058880293 0.026556508 0.077188094 -0.086080515 -408.97649 0 1069400 -408.97649 -408.97649 0.029468291 0.019145783 0.049579212 0.019679878 -408.97649 0 1069500 -408.97649 -408.97649 0.0025221158 0.0023638755 0.0017760437 0.0034264282 -408.97649 0 1069600 -408.97649 -408.97649 -3.3223336e-06 -3.2871655e-06 -3.1985178e-06 -3.4813177e-06 -408.97649 0 1069676 -408.97649 -408.97649 6.1288726e-09 1.6168846e-08 2.1669336e-08 -1.9451564e-08 -408.97649 0 Loop time of 38.8053 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 = -408.96907348 -408.976489034 -408.976489034 Force two-norm initial, final = 1.57753 2.91745e-11 Force max component initial, final = 1.4339 1.84418e-11 Final line search alpha, max atom move = 1 1.84418e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.968 | 35.968 | 35.968 | 0.0 | 92.69 Neigh | 0.85689 | 0.85689 | 0.85689 | 0.0 | 2.21 Comm | 0.51145 | 0.51145 | 0.51145 | 0.0 | 1.32 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.062963 | 0.062963 | 0.062963 | 0.0 | 0.16 Other | | 1.406 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1069676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069676 -409.01898 -409.01898 -82.672521 7.6542253 156.88912 -412.56091 -409.01898 0 1069700 -409.01938 -409.01938 13.603315 87.978928 -26.111886 -21.057098 -409.01938 0 1069800 -409.01944 -409.01944 -1.4367325 -0.28995737 -1.0330789 -2.9871612 -409.01944 0 1069900 -409.01944 -409.01944 0.27703787 0.36177638 -0.28822771 0.75756493 -409.01944 0 1070000 -409.01944 -409.01944 0.027262926 0.20763194 0.068135457 -0.19397862 -409.01944 0 1070100 -409.01944 -409.01944 -0.01359078 -0.017069733 -0.0097123961 -0.013990212 -409.01944 0 1070200 -409.01944 -409.01944 -1.4502773e-05 -0.00010710003 0.00033851937 -0.00027492766 -409.01944 0 1070300 -409.01944 -409.01944 2.130811e-05 1.0612602e-05 1.1044054e-05 4.2267674e-05 -409.01944 0 1070309 -409.01944 -409.01944 -4.1012201e-05 -9.2552993e-05 2.5192196e-05 -5.5675805e-05 -409.01944 0 Loop time of 29.0672 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 = -409.01898176 -409.019444796 -409.019444796 Force two-norm initial, final = 0.39193 9.46756e-08 Force max component initial, final = 0.351132 7.87665e-08 Final line search alpha, max atom move = 1 7.87665e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.24 | 27.24 | 27.24 | 0.0 | 93.71 Neigh | 0.52248 | 0.52248 | 0.52248 | 0.0 | 1.80 Comm | 0.28631 | 0.28631 | 0.28631 | 0.0 | 0.98 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.08 Other | | 0.9961 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070309 -408.8569 -408.8569 311.42157 -559.18674 -75.790863 1569.2423 -408.8569 0 1070400 -408.86321 -408.86321 -31.288989 -13.656133 -31.381974 -48.828861 -408.86321 0 1070500 -408.86325 -408.86325 0.36221392 0.46723449 0.23457502 0.38483225 -408.86325 0 1070600 -408.86325 -408.86325 -0.0067158641 -0.24767549 0.039208339 0.18831956 -408.86325 0 1070700 -408.86325 -408.86325 0.046756675 0.028411244 0.0508411 0.06101768 -408.86325 0 1070800 -408.86325 -408.86325 2.3370562e-06 4.0552189e-06 2.3191559e-07 2.724034e-06 -408.86325 0 1070900 -408.86325 -408.86325 1.3142526e-07 2.256264e-07 2.8242598e-07 -1.1377659e-07 -408.86325 0 1071000 -408.86325 -408.86325 1.8351086e-09 3.1636183e-09 2.5590931e-09 -2.1738573e-10 -408.86325 0 1071057 -408.86325 -408.86325 -1.1009926e-09 -9.2179089e-10 -3.0511197e-09 6.6993282e-10 -408.86325 0 Loop time of 34.5015 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.856904645 -408.863254011 -408.863254011 Force two-norm initial, final = 1.48194 4.57773e-12 Force max component initial, final = 1.33548 2.59715e-12 Final line search alpha, max atom move = 1 2.59715e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.923 | 31.923 | 31.923 | 0.0 | 92.53 Neigh | 0.86651 | 0.86651 | 0.86651 | 0.0 | 2.51 Comm | 0.48548 | 0.48548 | 0.48548 | 0.0 | 1.41 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.06 Other | | 1.204 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1071057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071057 -408.71535 -408.71535 286.83853 -538.15349 -49.123987 1447.7931 -408.71535 0 1071100 -408.72031 -408.72031 -14.134207 -21.76898 -13.500669 -7.1329723 -408.72031 0 1071200 -408.72063 -408.72063 -5.10346 4.5791836 -9.364248 -10.525316 -408.72063 0 1071300 -408.72064 -408.72064 -0.50316584 0.5944162 -1.5729444 -0.53096932 -408.72064 0 1071400 -408.72064 -408.72064 -0.042280016 0.0014272349 0.041936895 -0.17020418 -408.72064 0 1071500 -408.72064 -408.72064 -0.00012739447 -5.5052709e-05 0.00022971941 -0.0005568501 -408.72064 0 1071567 -408.72064 -408.72064 -0.00010244505 0.00018927005 -0.00011158465 -0.00038502055 -408.72064 0 Loop time of 23.8978 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 = -408.715345827 -408.720640395 -408.720640395 Force two-norm initial, final = 1.37218 3.84678e-07 Force max component initial, final = 1.23247 3.27711e-07 Final line search alpha, max atom move = 1 3.27711e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.865 | 21.865 | 21.865 | 0.0 | 91.50 Neigh | 0.85841 | 0.85841 | 0.85841 | 0.0 | 3.59 Comm | 0.24089 | 0.24089 | 0.24089 | 0.0 | 1.01 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.09 Other | | 0.9113 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071567 -408.59224 -408.59224 250.17085 -490.7536 -31.740621 1273.0068 -408.59224 0 1071600 -408.59604 -408.59604 -13.572594 -33.337332 -13.785959 6.4055095 -408.59604 0 1071700 -408.59626 -408.59626 -8.7479836 20.586109 -36.325221 -10.504839 -408.59626 0 1071800 -408.59627 -408.59627 1.3843478 1.9983908 0.47058532 1.6840674 -408.59627 0 1071900 -408.59627 -408.59627 -0.35013885 -0.66817288 0.20866485 -0.59090853 -408.59627 0 1072000 -408.59627 -408.59627 0.10328175 0.13599303 0.16924388 0.0046083474 -408.59627 0 1072100 -408.59627 -408.59627 -0.00094726231 -0.00036532289 -0.0011269948 -0.0013494692 -408.59627 0 1072200 -408.59627 -408.59627 3.615486e-05 0.00010129049 8.3175368e-05 -7.6001283e-05 -408.59627 0 1072300 -408.59627 -408.59627 -3.8674126e-05 -4.9499282e-05 -4.1465859e-05 -2.5057238e-05 -408.59627 0 1072400 -408.59627 -408.59627 -3.5367144e-09 -5.4434018e-09 1.0343076e-09 -6.2010491e-09 -408.59627 0 1072448 -408.59627 -408.59627 -8.9950775e-09 1.7461706e-08 7.7188381e-10 -4.5218822e-08 -408.59627 0 Loop time of 40.8447 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.592239815 -408.596270437 -408.596270437 Force two-norm initial, final = 1.21084 4.30373e-11 Force max component initial, final = 1.08397 3.84993e-11 Final line search alpha, max atom move = 1 3.84993e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.506 | 37.506 | 37.506 | 0.0 | 91.83 Neigh | 1.2971 | 1.2971 | 1.2971 | 0.0 | 3.18 Comm | 0.66665 | 0.66665 | 0.66665 | 0.0 | 1.63 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.00 Other | | 1.373 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 1072448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072448 -408.49078 -408.49078 208.50659 -415.16981 -17.074483 1057.7641 -408.49078 0 1072500 -408.49346 -408.49346 9.548871 71.36634 -51.112733 8.3930055 -408.49346 0 1072600 -408.49354 -408.49354 1.7680014 4.8684777 -2.495521 2.9310476 -408.49354 0 1072700 -408.49354 -408.49354 -0.27598673 -5.5472545 3.2399123 1.479382 -408.49354 0 1072800 -408.49354 -408.49354 0.3333691 0.5549599 -0.13453366 0.57968107 -408.49354 0 1072900 -408.49354 -408.49354 0.1001958 0.038234364 0.20429685 0.058056179 -408.49354 0 1073000 -408.49354 -408.49354 -0.0019165476 -0.0027698317 -0.0061831333 0.0032033223 -408.49354 0 1073012 -408.49354 -408.49354 0.00011201143 0.0015946697 -0.00038479062 -0.00087384474 -408.49354 0 Loop time of 26.3218 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 = -408.490783765 -408.493542715 -408.493542715 Force two-norm initial, final = 1.00785 2.00625e-06 Force max component initial, final = 0.900899 1.35867e-06 Final line search alpha, max atom move = 1 1.35867e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 91.24 Neigh | 0.89561 | 0.89561 | 0.89561 | 0.0 | 3.40 Comm | 0.40576 | 0.40576 | 0.40576 | 0.0 | 1.54 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.00 Other | | 1.004 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1073012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073012 -408.41317 -408.41317 159.42897 -324.43496 -8.7033425 811.42523 -408.41317 0 1073100 -408.41477 -408.41477 -35.587421 -41.743522 -32.18265 -32.83609 -408.41477 0 1073200 -408.41479 -408.41479 -5.5577611 -10.873244 -6.0144963 0.21445687 -408.41479 0 1073300 -408.41479 -408.41479 -1.8471165 -2.029185 0.18742607 -3.6995906 -408.41479 0 1073400 -408.41479 -408.41479 -0.30058022 -0.30241728 -0.34508701 -0.25423636 -408.41479 0 1073500 -408.41479 -408.41479 -0.096985174 0.25184857 -0.30709112 -0.23571297 -408.41479 0 1073600 -408.41479 -408.41479 -0.092574133 -0.080487537 -0.021305106 -0.17592976 -408.41479 0 1073682 -408.41479 -408.41479 -0.0092769053 -0.0082176478 -0.0034285636 -0.016184504 -408.41479 0 Loop time of 31.5362 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 = -408.413169759 -408.414791598 -408.414791598 Force two-norm initial, final = 0.774899 2.31958e-05 Force max component initial, final = 0.691232 1.37863e-05 Final line search alpha, max atom move = 1 1.37863e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.61 | 28.61 | 28.61 | 0.0 | 90.72 Neigh | 1.304 | 1.304 | 1.304 | 0.0 | 4.13 Comm | 0.55967 | 0.55967 | 0.55967 | 0.0 | 1.77 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.00 Other | | 1.06 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073682 -408.36083 -408.36083 108.41802 -218.64771 -5.6556809 549.55744 -408.36083 0 1073700 -408.36149 -408.36149 -129.4444 -110.06667 -119.79817 -158.46837 -408.36149 0 1073800 -408.36158 -408.36158 -7.0628643 -0.12244199 -12.182747 -8.8834037 -408.36158 0 1073900 -408.36158 -408.36158 -3.3518945 -2.8886787 -2.6534849 -4.5135201 -408.36158 0 1074000 -408.36158 -408.36158 1.0839868 1.4247831 1.7477094 0.079467744 -408.36158 0 1074100 -408.36158 -408.36158 0.074205951 0.2680862 -0.30795666 0.26248831 -408.36158 0 1074200 -408.36158 -408.36158 0.0017614616 -0.0061228061 0.0033711849 0.0080360059 -408.36158 0 1074300 -408.36158 -408.36158 -0.0028924198 0.0076819398 -0.025063631 0.0087044317 -408.36158 0 1074317 -408.36158 -408.36158 -0.0082505562 -0.010998867 -0.014795809 0.001043008 -408.36158 0 Loop time of 29.0048 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 = -408.360833807 -408.36158244 -408.36158244 Force two-norm initial, final = 0.524523 1.62425e-05 Force max component initial, final = 0.468227 1.26071e-05 Final line search alpha, max atom move = 1 1.26071e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.102 | 27.102 | 27.102 | 0.0 | 93.44 Neigh | 0.47414 | 0.47414 | 0.47414 | 0.0 | 1.63 Comm | 0.41578 | 0.41578 | 0.41578 | 0.0 | 1.43 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.00 Other | | 1.011 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 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 : 1074317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074317 -408.33463 -408.33463 54.190536 -110.93812 -1.2595904 274.76932 -408.33463 0 1074400 -408.33483 -408.33483 -1.7102914 -0.30636022 -7.748568 2.924054 -408.33483 0 1074500 -408.33483 -408.33483 -0.41531647 -0.49010387 0.60177995 -1.3576255 -408.33483 0 1074600 -408.33483 -408.33483 -0.080993987 0.22687441 -0.1983081 -0.27154827 -408.33483 0 1074700 -408.33483 -408.33483 0.00021680349 -0.0052287189 0.0077504404 -0.001871311 -408.33483 0 1074800 -408.33483 -408.33483 3.7832521e-06 1.3897593e-05 2.2223521e-06 -4.7701886e-06 -408.33483 0 1074900 -408.33483 -408.33483 -6.8468333e-09 4.222875e-08 6.5456525e-08 -1.2822577e-07 -408.33483 0 1074907 -408.33483 -408.33483 8.6359752e-10 1.63298e-08 -1.4175654e-08 4.3664665e-10 -408.33483 0 Loop time of 26.7051 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 = -408.334631276 -408.334831351 -408.334831351 Force two-norm initial, final = 0.263378 3.25149e-11 Force max component initial, final = 0.234131 1.39159e-11 Final line search alpha, max atom move = 1 1.39159e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.979 | 24.979 | 24.979 | 0.0 | 93.53 Neigh | 0.26362 | 0.26362 | 0.26362 | 0.0 | 0.99 Comm | 0.38931 | 0.38931 | 0.38931 | 0.0 | 1.46 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.06234 | 0.06234 | 0.06234 | 0.0 | 0.23 Other | | 1.011 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 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 : 1074907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074907 -408.33497 -408.33497 1.6348934 4.4032789 0.042104417 0.45929704 -408.33497 0 1075000 -408.33498 -408.33498 0.035208781 0.031374604 0.31365868 -0.23940694 -408.33498 0 1075100 -408.33498 -408.33498 0.03463018 -0.45703341 0.13677686 0.42414709 -408.33498 0 1075200 -408.33498 -408.33498 0.0037738067 0.039150804 0.015201627 -0.043031011 -408.33498 0 1075229 -408.33498 -408.33498 -0.0016307291 -0.003095078 -0.001596111 -0.00020099833 -408.33498 0 Loop time of 14.5425 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 = -408.334966324 -408.334980625 -408.334980625 Force two-norm initial, final = 0.0206765 5.24272e-06 Force max component initial, final = 0.00728553 2.63746e-06 Final line search alpha, max atom move = 1 2.63746e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.751 | 13.751 | 13.751 | 0.0 | 94.56 Neigh | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.31 Comm | 0.22072 | 0.22072 | 0.22072 | 0.0 | 1.52 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Other | | 0.5254 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 4 Dangerous builds = 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 : 1075229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075229 -408.36183 -408.36183 -52.900727 113.01956 1.1848861 -272.90663 -408.36183 0 1075300 -408.36202 -408.36202 3.9444122 3.0756748 11.044084 -2.2865224 -408.36202 0 1075400 -408.36203 -408.36203 0.35291385 0.42241329 -0.38059637 1.0169246 -408.36203 0 1075500 -408.36203 -408.36203 0.1434102 0.75145132 -0.20658365 -0.11463707 -408.36203 0 1075600 -408.36203 -408.36203 -0.14396896 -0.019458753 -0.24803816 -0.16440995 -408.36203 0 1075700 -408.36203 -408.36203 0.0032158488 0.0031655817 0.0031549192 0.0033270455 -408.36203 0 1075716 -408.36203 -408.36203 0.0040292112 0.006909456 0.012089903 -0.0069117251 -408.36203 0 Loop time of 22.5029 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 = -408.361829124 -408.362029221 -408.362029221 Force two-norm initial, final = 0.262469 1.41774e-05 Force max component initial, final = 0.232557 1.0302e-05 Final line search alpha, max atom move = 1 1.0302e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 92.97 Neigh | 0.4276 | 0.4276 | 0.4276 | 0.0 | 1.90 Comm | 0.30397 | 0.30397 | 0.30397 | 0.0 | 1.35 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.01 Other | | 0.8479 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 38 Dangerous builds = 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 : 1075716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075716 -408.41477 -408.41477 -105.94975 217.71603 3.6692141 -539.2345 -408.41477 0 1075800 -408.4155 -408.4155 -0.33616659 -5.5111446 -31.15679 35.659435 -408.4155 0 1075900 -408.41551 -408.41551 2.5925834 4.6308591 2.8533791 0.29351195 -408.41551 0 1076000 -408.41551 -408.41551 -0.095933536 0.026178043 -0.17688442 -0.13709423 -408.41551 0 1076100 -408.41551 -408.41551 -0.0012372221 -0.00039226053 0.0019170958 -0.0052365015 -408.41551 0 1076158 -408.41551 -408.41551 -1.0033224e-06 1.0300928e-05 -4.2344583e-06 -9.0764369e-06 -408.41551 0 Loop time of 20.4596 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 = -408.414773004 -408.415514642 -408.415514642 Force two-norm initial, final = 0.515541 1.28141e-08 Force max component initial, final = 0.459483 8.77581e-09 Final line search alpha, max atom move = 1 8.77581e-09 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.785 | 18.785 | 18.785 | 0.0 | 91.81 Neigh | 0.60355 | 0.60355 | 0.60355 | 0.0 | 2.95 Comm | 0.27201 | 0.27201 | 0.27201 | 0.0 | 1.33 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.7979 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 54 Dangerous builds = 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 : 1076158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076158 -408.49293 -408.49293 -154.76391 312.65269 9.6009664 -786.5454 -408.49293 0 1076200 -408.49442 -408.49442 1.9642944 12.744791 5.7094996 -12.561408 -408.49442 0 1076300 -408.49452 -408.49452 5.1589565 -2.0788022 -0.079845721 17.635518 -408.49452 0 1076400 -408.49452 -408.49452 0.024391599 1.1394842 1.5175664 -2.5838758 -408.49452 0 1076500 -408.49452 -408.49452 -0.34275714 0.035952013 0.51913032 -1.5833537 -408.49452 0 1076600 -408.49452 -408.49452 0.043961562 0.14601583 0.13354579 -0.14767694 -408.49452 0 1076700 -408.49452 -408.49452 0.15530651 0.10207319 0.14703275 0.21681359 -408.49452 0 1076800 -408.49452 -408.49452 0.0075525352 -0.032324914 -0.02510966 0.080092179 -408.49452 0 1076900 -408.49452 -408.49452 0.0069520502 0.0066148357 0.01051146 0.0037298552 -408.49452 0 1076987 -408.49452 -408.49452 -4.7149206e-07 -2.3971471e-06 -8.4496088e-06 9.4322797e-06 -408.49452 0 Loop time of 38.5953 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 = -408.492929826 -408.494520502 -408.494520502 Force two-norm initial, final = 0.750382 2.1267e-08 Force max component initial, final = 0.670144 8.03692e-09 Final line search alpha, max atom move = 1 8.03692e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.305 | 35.305 | 35.305 | 0.0 | 91.47 Neigh | 1.3304 | 1.3304 | 1.3304 | 0.0 | 3.45 Comm | 0.46546 | 0.46546 | 0.46546 | 0.0 | 1.21 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.01 Other | | 1.492 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 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 : 1076987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076987 -408.59483 -408.59483 -201.32089 395.41673 16.371787 -1015.7512 -408.59483 0 1077000 -408.5969 -408.5969 -58.080588 82.819289 -175.71103 -81.350025 -408.5969 0 1077100 -408.59748 -408.59748 -13.354528 -0.38119602 -22.876033 -16.806353 -408.59748 0 1077200 -408.5975 -408.5975 -0.81030786 -0.76885964 -0.93722521 -0.72483874 -408.5975 0 1077300 -408.5975 -408.5975 0.049622182 0.45561198 0.16874077 -0.47548621 -408.5975 0 1077400 -408.5975 -408.5975 -0.022203504 0.11475252 -0.19531518 0.013952147 -408.5975 0 1077500 -408.5975 -408.5975 -1.4084017e-05 9.9526832e-05 -6.7950149e-05 -7.3828735e-05 -408.5975 0 1077586 -408.5975 -408.5975 -2.9765341e-08 -2.1093759e-06 1.4395632e-06 5.8051672e-07 -408.5975 0 Loop time of 27.9629 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 = -408.594826176 -408.59750325 -408.59750325 Force two-norm initial, final = 0.96638 1.07349e-08 Force max component initial, final = 0.865293 2.4206e-09 Final line search alpha, max atom move = 1 2.4206e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 92.38 Neigh | 0.78002 | 0.78002 | 0.78002 | 0.0 | 2.79 Comm | 0.4538 | 0.4538 | 0.4538 | 0.0 | 1.62 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.01 Other | | 0.8939 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 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 : 1077586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077586 -408.71826 -408.71826 -237.95869 461.03764 30.786166 -1205.6999 -408.71826 0 1077600 -408.72128 -408.72128 151.36109 220.94581 51.341791 181.79567 -408.72128 0 1077700 -408.7221 -408.7221 -0.48880126 7.1265866 -1.2383346 -7.3546558 -408.7221 0 1077800 -408.72213 -408.72213 -1.4905659 -1.7405502 0.83831523 -3.5694627 -408.72213 0 1077900 -408.72213 -408.72213 -3.3685981 -1.8182754 -5.545657 -2.741862 -408.72213 0 1078000 -408.72214 -408.72214 -0.67585764 -0.35398831 -0.78952023 -0.88406439 -408.72214 0 1078061 -408.72214 -408.72214 0.045345744 0.031589404 0.055499741 0.048948086 -408.72214 0 Loop time of 22.8815 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.71825618 -408.722135377 -408.722135377 Force two-norm initial, final = 1.14546 8.94291e-05 Force max component initial, final = 1.0269 4.72614e-05 Final line search alpha, max atom move = 1 4.72614e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.488 | 20.488 | 20.488 | 0.0 | 89.54 Neigh | 1.2761 | 1.2761 | 1.2761 | 0.0 | 5.58 Comm | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.36 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.01 Other | | 0.804 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 Neighbor list builds = 108 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078061 -408.85996 -408.85996 -271.94501 501.08844 46.196487 -1363.12 -408.85996 0 1078100 -408.86454 -408.86454 57.518453 59.762982 2.572723 110.21965 -408.86454 0 1078200 -408.865 -408.865 -16.555951 -22.449643 -2.7257405 -24.492469 -408.865 0 1078300 -408.86502 -408.86502 3.3254225 2.2538205 5.8592609 1.8631861 -408.86502 0 1078400 -408.86502 -408.86502 1.6947134 2.4213289 0.45250405 2.2103074 -408.86502 0 1078500 -408.86502 -408.86502 0.41824343 -0.024156863 -0.41070695 1.6895941 -408.86502 0 1078600 -408.86502 -408.86502 -0.021809671 -0.02080262 0.022265247 -0.066891638 -408.86502 0 1078700 -408.86502 -408.86502 -0.0093429727 -0.019800667 -0.015749092 0.0075208405 -408.86502 0 1078786 -408.86502 -408.86502 -0.0031357774 -0.0028277781 -0.0029645135 -0.0036150406 -408.86502 0 Loop time of 34.2443 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 = -408.859963017 -408.865021922 -408.865021922 Force two-norm initial, final = 1.28973 4.6788e-06 Force max component initial, final = 1.1607 3.07865e-06 Final line search alpha, max atom move = 1 3.07865e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.169 | 31.169 | 31.169 | 0.0 | 91.02 Neigh | 1.3069 | 1.3069 | 1.3069 | 0.0 | 3.82 Comm | 0.46004 | 0.46004 | 0.46004 | 0.0 | 1.34 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.05 Other | | 1.29 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078786 -409.01543 -409.01543 -293.47555 519.36757 71.447901 -1471.2421 -409.01543 0 1078800 -409.0201 -409.0201 232.44697 340.4569 66.230748 290.65327 -409.0201 0 1078900 -409.02137 -409.02137 -70.710223 -51.614807 -86.610509 -73.905352 -409.02137 0 1079000 -409.02146 -409.02146 0.68195749 1.103 1.0722331 -0.12936066 -409.02146 0 1079100 -409.02146 -409.02146 0.682266 1.0380862 2.9479911 -1.9392793 -409.02146 0 1079200 -409.02146 -409.02146 -0.047514463 -0.13727841 -0.20159203 0.19632705 -409.02146 0 1079300 -409.02146 -409.02146 0.013206534 0.017257268 0.0054767503 0.016885585 -409.02146 0 1079400 -409.02146 -409.02146 -4.8738081e-06 0.00027597203 -0.00029986577 9.2723158e-06 -409.02146 0 1079500 -409.02146 -409.02146 1.0454489e-05 6.0715051e-06 1.5938483e-06 2.3698113e-05 -409.02146 0 1079600 -409.02146 -409.02146 -6.1525545e-09 -1.0390895e-08 7.1234068e-10 -8.7791096e-09 -409.02146 0 1079625 -409.02146 -409.02146 -8.1346412e-11 -1.4330838e-09 2.1767201e-09 -9.8767553e-10 -409.02146 0 Loop time of 39.383 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.015429861 -409.021463208 -409.021463208 Force two-norm initial, final = 1.38711 4.93989e-12 Force max component initial, final = 1.25243 1.8526e-12 Final line search alpha, max atom move = 1 1.8526e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 91.76 Neigh | 1.2826 | 1.2826 | 1.2826 | 0.0 | 3.26 Comm | 0.51969 | 0.51969 | 0.51969 | 0.0 | 1.32 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.01 Other | | 1.44 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 113 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 : 1079625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079625 -409.17864 -409.17864 -304.86503 497.94192 103.33708 -1515.8741 -409.17864 0 1079700 -409.185 -409.185 -59.55481 -156.69894 -22.823614 0.85812276 -409.185 0 1079800 -409.18523 -409.18523 2.1690684 1.3484119 2.6066513 2.552142 -409.18523 0 1079900 -409.18523 -409.18523 -1.6628989 -2.6093359 -2.9196703 0.54030954 -409.18523 0 1080000 -409.18523 -409.18523 -0.00049560373 0.10198826 -0.16452473 0.061049663 -409.18523 0 1080100 -409.18523 -409.18523 0.00062618306 -0.0016869303 0.0072590279 -0.0036935485 -409.18523 0 1080200 -409.18523 -409.18523 -0.00025228785 -0.00095321876 -0.00030126092 0.00049761614 -409.18523 0 1080300 -409.18523 -409.18523 8.9932278e-05 0.00024108518 0.00025602503 -0.00022731337 -409.18523 0 1080400 -409.18523 -409.18523 1.7483132e-07 5.6136622e-07 5.9585783e-07 -6.3273009e-07 -409.18523 0 1080477 -409.18523 -409.18523 -4.4388212e-09 -2.4454701e-09 -5.1884117e-09 -5.6825818e-09 -409.18523 0 Loop time of 39.7736 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.178643233 -409.185229365 -409.185229365 Force two-norm initial, final = 1.42147 9.68519e-12 Force max component initial, final = 1.29006 4.83704e-12 Final line search alpha, max atom move = 1 4.83704e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.988 | 36.988 | 36.988 | 0.0 | 93.00 Neigh | 0.94218 | 0.94218 | 0.94218 | 0.0 | 2.37 Comm | 0.40992 | 0.40992 | 0.40992 | 0.0 | 1.03 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022977 | 0.022977 | 0.022977 | 0.0 | 0.06 Other | | 1.41 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1080477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080477 -409.34199 -409.34199 -299.521 443.25905 144.10813 -1485.9302 -409.34199 0 1080500 -409.34759 -409.34759 30.244753 38.497575 -90.361993 142.59868 -409.34759 0 1080600 -409.34849 -409.34849 -2.9619054 -0.58601479 -5.9359506 -2.3637508 -409.34849 0 1080700 -409.34852 -409.34852 0.71415015 1.4833847 -2.8182434 3.4773091 -409.34852 0 1080800 -409.34852 -409.34852 -0.65035762 1.8714243 -3.9635131 0.14101598 -409.34852 0 1080900 -409.34852 -409.34852 0.11290728 0.41124754 0.044717835 -0.11724352 -409.34852 0 1081000 -409.34852 -409.34852 -0.027685812 -0.004179725 -0.26247729 0.18359958 -409.34852 0 1081100 -409.34852 -409.34852 -0.028639029 0.069214535 -0.093438702 -0.061692921 -409.34852 0 1081200 -409.34852 -409.34852 0.0047036014 0.005752061 0.0040827477 0.0042759956 -409.34852 0 1081300 -409.34852 -409.34852 -0.00025617609 2.2187635e-05 -0.00056479447 -0.00022592142 -409.34852 0 1081400 -409.34852 -409.34852 1.1716123e-06 1.140072e-06 3.0553741e-06 -6.8060904e-07 -409.34852 0 1081498 -409.34852 -409.34852 -3.8924231e-08 -8.8348609e-08 -1.3907901e-08 -1.4516184e-08 -409.34852 0 Loop time of 47.4534 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.34198872 -409.348517828 -409.348517828 Force two-norm initial, final = 1.38629 8.01464e-11 Force max component initial, final = 1.26422 7.5127e-11 Final line search alpha, max atom move = 1 7.5127e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.726 | 43.726 | 43.726 | 0.0 | 92.15 Neigh | 1.199 | 1.199 | 1.199 | 0.0 | 2.53 Comm | 0.70843 | 0.70843 | 0.70843 | 0.0 | 1.49 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.039175 | 0.039175 | 0.039175 | 0.0 | 0.08 Other | | 1.78 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1081498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081498 -409.49642 -409.49642 -281.95075 343.25641 193.44564 -1382.5543 -409.49642 0 1081500 -409.49692 -409.49692 -364.09593 -528.82955 -477.67457 -85.783665 -409.49692 0 1081600 -409.50219 -409.50219 -26.064885 -60.402155 -25.786781 7.99428 -409.50219 0 1081700 -409.50221 -409.50221 -1.6544458 -2.4717708 -0.97292547 -1.5186413 -409.50221 0 1081800 -409.50221 -409.50221 -0.1369039 -0.20439141 0.040087692 -0.24640798 -409.50221 0 1081900 -409.50221 -409.50221 -0.017847788 0.041110177 -0.096475269 0.0018217278 -409.50221 0 1082000 -409.50221 -409.50221 -4.2726839e-05 -0.00029978113 0.00029415852 -0.00012255791 -409.50221 0 1082100 -409.50221 -409.50221 -1.8366455e-07 -3.0296719e-07 -1.6078422e-07 -8.7242234e-08 -409.50221 0 1082200 -409.50221 -409.50221 1.1273994e-08 1.4619197e-08 2.5395582e-09 1.6663227e-08 -409.50221 0 1082281 -409.50221 -409.50221 -3.8078744e-09 1.4520933e-08 2.4781022e-09 -2.8422658e-08 -409.50221 0 Loop time of 36.2054 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.496416461 -409.502207465 -409.502207465 Force two-norm initial, final = 1.28127 2.78978e-11 Force max component initial, final = 1.17595 2.41807e-11 Final line search alpha, max atom move = 1 2.41807e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.65 | 33.65 | 33.65 | 0.0 | 92.94 Neigh | 0.84151 | 0.84151 | 0.84151 | 0.0 | 2.32 Comm | 0.53789 | 0.53789 | 0.53789 | 0.0 | 1.49 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.174 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 1082281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082281 -409.63207 -409.63207 -245.38461 208.79547 250.73497 -1195.6843 -409.63207 0 1082300 -409.63579 -409.63579 48.445778 36.484345 262.21218 -153.3592 -409.63579 0 1082400 -409.63648 -409.63648 -3.346863 -0.45521657 -4.9934789 -4.5918937 -409.63648 0 1082500 -409.6365 -409.6365 -0.78601425 -1.0860232 -1.0377641 -0.23425552 -409.6365 0 1082600 -409.63651 -409.63651 1.7917411 1.5332453 1.9203039 1.9216741 -409.63651 0 1082700 -409.63651 -409.63651 -0.0079377468 -0.024651393 0.097195068 -0.096356915 -409.63651 0 1082800 -409.63651 -409.63651 0.00063913467 -0.0020072566 -0.00021605211 0.0041407128 -409.63651 0 1082900 -409.63651 -409.63651 0.00020944599 -0.00060091533 0.0024305233 -0.00120127 -409.63651 0 1083000 -409.63651 -409.63651 9.3752101e-06 1.2308047e-05 6.7081018e-06 9.1094818e-06 -409.63651 0 1083041 -409.63651 -409.63651 -1.2626062e-06 -8.0196817e-07 -8.6578593e-07 -2.1200646e-06 -409.63651 0 Loop time of 35.4035 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 = -409.632073161 -409.636505441 -409.636505441 Force two-norm initial, final = 1.10569 2.11458e-09 Force max component initial, final = 1.01676 1.80318e-09 Final line search alpha, max atom move = 1 1.80318e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.575 | 32.575 | 32.575 | 0.0 | 92.01 Neigh | 1.0645 | 1.0645 | 1.0645 | 0.0 | 3.01 Comm | 0.52487 | 0.52487 | 0.52487 | 0.0 | 1.48 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.05 Other | | 1.221 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 89 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083041 -409.73951 -409.73951 -197.26832 37.954126 311.61495 -941.37404 -409.73951 0 1083100 -409.74219 -409.74219 13.666236 -4.7301864 21.935305 23.793591 -409.74219 0 1083200 -409.74229 -409.74229 1.2964419 1.5320259 1.5266427 0.83065714 -409.74229 0 1083300 -409.74229 -409.74229 0.61688033 0.79079659 0.14680201 0.91304238 -409.74229 0 1083400 -409.74229 -409.74229 -1.1564219 -1.7660793 -0.86370254 -0.83948375 -409.74229 0 1083500 -409.74229 -409.74229 -0.011825242 -0.062673811 -0.028191449 0.055389533 -409.74229 0 1083600 -409.74229 -409.74229 -0.00065000488 -0.00098904863 -0.0018329748 0.00087200877 -409.74229 0 1083658 -409.74229 -409.74229 -6.1135085e-05 -0.00011111916 0.00059501713 -0.00066730323 -409.74229 0 Loop time of 28.8376 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 = -409.739506901 -409.742289673 -409.742289673 Force two-norm initial, final = 0.884076 7.73233e-07 Force max component initial, final = 0.800336 5.67425e-07 Final line search alpha, max atom move = 1 5.67425e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.539 | 26.539 | 26.539 | 0.0 | 92.03 Neigh | 0.91935 | 0.91935 | 0.91935 | 0.0 | 3.19 Comm | 0.30502 | 0.30502 | 0.30502 | 0.0 | 1.06 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.07 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.00 Other | | 1.052 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1083658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083658 -409.81137 -409.81137 -128.67954 -143.30423 372.81053 -615.54491 -409.81137 0 1083700 -409.81257 -409.81257 -11.924856 -7.8733377 -19.05375 -8.8474817 -409.81257 0 1083800 -409.81264 -409.81264 -0.14254817 -0.38905661 -0.67303576 0.63444787 -409.81264 0 1083900 -409.81264 -409.81264 0.17807557 0.83359919 0.3714795 -0.67085197 -409.81264 0 1084000 -409.81264 -409.81264 0.11728549 0.13927405 0.0026612423 0.20992116 -409.81264 0 1084100 -409.81264 -409.81264 0.00060515175 0.0010784152 -0.00013783819 0.00087487821 -409.81264 0 1084200 -409.81264 -409.81264 0.00013520299 3.6457734e-05 0.00015489799 0.00021425325 -409.81264 0 1084300 -409.81264 -409.81264 1.8425552e-05 6.119484e-05 4.6347804e-05 -5.2265989e-05 -409.81264 0 1084400 -409.81264 -409.81264 -2.3872381e-06 -2.5446697e-06 -2.3084665e-06 -2.308578e-06 -409.81264 0 1084500 -409.81264 -409.81264 7.2087362e-10 1.2723966e-08 -1.7033227e-08 6.4718814e-09 -409.81264 0 1084559 -409.81264 -409.81264 -8.0437883e-09 -2.5899147e-08 1.2384699e-08 -1.0616917e-08 -409.81264 0 Loop time of 41.3313 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 = -409.81137454 -409.812638245 -409.812638245 Force two-norm initial, final = 0.648423 2.61753e-11 Force max component initial, final = 0.52324 2.20144e-11 Final line search alpha, max atom move = 1 2.20144e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.544 | 38.544 | 38.544 | 0.0 | 93.26 Neigh | 0.73985 | 0.73985 | 0.73985 | 0.0 | 1.79 Comm | 0.64972 | 0.64972 | 0.64972 | 0.0 | 1.57 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.01 Other | | 1.395 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084559 -409.8442 -409.8442 -60.515031 -328.62731 426.09335 -279.01113 -409.8442 0 1084600 -409.84452 -409.84452 -25.711129 -56.37073 -18.060249 -2.7024099 -409.84452 0 1084700 -409.84454 -409.84454 1.3764925 3.0181257 1.2541242 -0.14277239 -409.84454 0 1084800 -409.84454 -409.84454 1.9399168 3.1449078 1.6492116 1.0256309 -409.84454 0 1084900 -409.84454 -409.84454 -0.51302674 -1.183608 -0.45386921 0.098396958 -409.84454 0 1085000 -409.84454 -409.84454 -0.14989805 -0.5712402 0.0076586303 0.11388742 -409.84454 0 1085100 -409.84454 -409.84454 -0.030801113 -0.14482853 0.043277069 0.0091481189 -409.84454 0 1085200 -409.84454 -409.84454 -0.0046078869 -0.023402434 -0.0010745681 0.010653341 -409.84454 0 1085297 -409.84454 -409.84454 4.0907365e-05 -0.00010800149 -0.00023200176 0.00046272535 -409.84454 0 Loop time of 33.6115 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 = -409.844201382 -409.844538341 -409.844538341 Force two-norm initial, final = 0.521937 1.29776e-06 Force max component initial, final = 0.36216 3.93317e-07 Final line search alpha, max atom move = 1 3.93317e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.517 | 31.517 | 31.517 | 0.0 | 93.77 Neigh | 0.3293 | 0.3293 | 0.3293 | 0.0 | 0.98 Comm | 0.588 | 0.588 | 0.588 | 0.0 | 1.75 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 1.175 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71622 ave 71622 max 71622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71622 Ave neighs/atom = 617.431 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085297 -409.83932 -409.83932 6.8384219 -489.93998 461.52325 48.931995 -409.83932 0 1085300 -409.83943 -409.83943 -45.768318 -84.669349 -36.38587 -16.249736 -409.83943 0 1085400 -409.83946 -409.83946 2.9235796 1.0206773 0.84141901 6.9086426 -409.83946 0 1085500 -409.83946 -409.83946 -1.4066463 -0.37622793 -3.6388375 -0.20487351 -409.83946 0 1085600 -409.83946 -409.83946 -0.92649543 -2.1482645 0.57750029 -1.2087221 -409.83946 0 1085692 -409.83946 -409.83946 0.055334565 0.057062038 0.0094345799 0.099507077 -409.83946 0 Loop time of 18.0606 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839319925 -409.839459203 -409.839459203 Force two-norm initial, final = 0.574317 9.91568e-05 Force max component initial, final = 0.416408 8.45715e-05 Final line search alpha, max atom move = 1 8.45715e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.988 | 16.988 | 16.988 | 0.0 | 94.06 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.61 Comm | 0.31127 | 0.31127 | 0.31127 | 0.0 | 1.72 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021319 | 0.021319 | 0.021319 | 0.0 | 0.12 Other | | 0.6291 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085692 -409.80254 -409.80254 69.795245 -605.92152 479.56861 335.73865 -409.80254 0 1085700 -409.80295 -409.80295 -43.660695 81.624062 -51.845381 -160.76077 -409.80295 0 1085800 -409.80304 -409.80304 0.32881338 8.447235 -2.5573927 -4.9034021 -409.80304 0 1085900 -409.80304 -409.80304 1.8033376 3.1217084 1.9782481 0.31005634 -409.80304 0 1086000 -409.80304 -409.80304 0.6209429 0.055649619 1.8910797 -0.083900666 -409.80304 0 1086100 -409.80304 -409.80304 -0.027163603 -0.027049483 -0.030523977 -0.023917349 -409.80304 0 1086200 -409.80304 -409.80304 -0.00031951509 -0.00025785103 -0.00036541519 -0.00033527905 -409.80304 0 1086278 -409.80304 -409.80304 -1.0089284e-06 -1.0658188e-06 -9.7797394e-07 -9.8299238e-07 -409.80304 0 Loop time of 26.6645 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 = -409.802538851 -409.803041075 -409.803041075 Force two-norm initial, final = 0.722643 2.18086e-09 Force max component initial, final = 0.514985 9.06212e-10 Final line search alpha, max atom move = 1 9.06212e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.973 | 24.973 | 24.973 | 0.0 | 93.66 Neigh | 0.40615 | 0.40615 | 0.40615 | 0.0 | 1.52 Comm | 0.43445 | 0.43445 | 0.43445 | 0.0 | 1.63 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.00 Other | | 0.849 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1086278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086278 -409.74261 -409.74261 114.17298 -675.79908 473.88375 544.43425 -409.74261 0 1086300 -409.74358 -409.74358 -3.0970377 -1.6564695 5.431074 -13.065718 -409.74358 0 1086400 -409.74367 -409.74367 0.20113037 -2.8025727 2.2456316 1.1603322 -409.74367 0 1086500 -409.74367 -409.74367 -0.038352218 0.062844602 0.088089946 -0.2659912 -409.74367 0 1086586 -409.74367 -409.74367 0.001140484 0.022449772 -0.025071305 0.0060429846 -409.74367 0 Loop time of 14.405 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742609636 -409.743672988 -409.743672988 Force two-norm initial, final = 0.854629 3.90439e-05 Force max component initial, final = 0.574406 2.1306e-05 Final line search alpha, max atom move = 1 2.1306e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.301 | 13.301 | 13.301 | 0.0 | 92.34 Neigh | 0.42676 | 0.42676 | 0.42676 | 0.0 | 2.96 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.00 Other | | 0.542 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1086586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086586 -409.66937 -409.66937 139.54558 -696.82222 443.41824 672.04072 -409.66937 0 1086600 -409.6706 -409.6706 -20.372902 -37.127382 -16.204352 -7.7869709 -409.6706 0 1086700 -409.67086 -409.67086 -0.72339601 -2.186066 -0.6208137 0.63669168 -409.67086 0 1086800 -409.67086 -409.67086 -0.36753214 -0.069513987 0.28993546 -1.3230179 -409.67086 0 1086900 -409.67086 -409.67086 -0.01342809 0.14471791 -0.12525463 -0.059747555 -409.67086 0 1087000 -409.67086 -409.67086 -0.001703612 0.0011899191 -0.0083109714 0.0020102162 -409.67086 0 1087100 -409.67086 -409.67086 0.00029095936 0.00072246322 0.00045667412 -0.00030625928 -409.67086 0 1087200 -409.67086 -409.67086 -1.7395276e-05 -4.8819229e-05 -9.7506756e-06 6.3840759e-06 -409.67086 0 1087300 -409.67086 -409.67086 -5.6247564e-07 -1.0093702e-05 1.7276337e-07 8.2335119e-06 -409.67086 0 1087400 -409.67086 -409.67086 4.0201194e-09 -1.1575372e-08 1.7958419e-09 2.1839889e-08 -409.67086 0 1087412 -409.67086 -409.67086 -1.9329954e-09 -5.3194479e-09 -7.2660366e-10 2.4706526e-10 -409.67086 0 Loop time of 37.904 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 = -409.669366997 -409.670859382 -409.670859382 Force two-norm initial, final = 0.924813 1.06681e-11 Force max component initial, final = 0.592326 4.52385e-12 Final line search alpha, max atom move = 1 4.52385e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.294 | 35.294 | 35.294 | 0.0 | 93.11 Neigh | 0.65795 | 0.65795 | 0.65795 | 0.0 | 1.74 Comm | 0.58022 | 0.58022 | 0.58022 | 0.0 | 1.53 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.00 Other | | 1.369 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087412 -409.59218 -409.59218 148.06644 -667.00306 398.36051 712.84186 -409.59218 0 1087500 -409.59378 -409.59378 -2.0790025 -3.9637244 -1.6290635 -0.64421955 -409.59378 0 1087600 -409.59379 -409.59379 0.22584975 1.0650374 0.36538048 -0.7528686 -409.59379 0 1087700 -409.59379 -409.59379 -0.93786361 -0.23755794 -1.3454409 -1.230592 -409.59379 0 1087800 -409.59379 -409.59379 0.19758904 0.17917735 0.088864843 0.32472493 -409.59379 0 1087900 -409.59379 -409.59379 -3.6240545e-06 0.00035151615 0.00058290093 -0.00094528924 -409.59379 0 1088000 -409.59379 -409.59379 -1.0490749e-08 -6.3348734e-07 -1.3337216e-07 7.3538725e-07 -409.59379 0 1088094 -409.59379 -409.59379 -2.6372247e-08 -5.0431025e-08 -1.4309555e-07 1.1440983e-07 -409.59379 0 Loop time of 31.3146 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 = -409.59217732 -409.593790729 -409.593790729 Force two-norm initial, final = 0.918588 1.89741e-10 Force max component initial, final = 0.606009 1.21639e-10 Final line search alpha, max atom move = 1 1.21639e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.09 | 29.09 | 29.09 | 0.0 | 92.90 Neigh | 0.53106 | 0.53106 | 0.53106 | 0.0 | 1.70 Comm | 0.50757 | 0.50757 | 0.50757 | 0.0 | 1.62 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.00 Other | | 1.184 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088094 -409.51901 -409.51901 142.85983 -597.02539 339.74677 685.85811 -409.51901 0 1088100 -409.51998 -409.51998 55.820837 64.487925 76.893643 26.080943 -409.51998 0 1088200 -409.52044 -409.52044 8.0672891 8.6024822 21.092568 -5.4931828 -409.52044 0 1088300 -409.52045 -409.52045 -0.24156174 0.0020484085 -0.78137021 0.05463659 -409.52045 0 1088400 -409.52045 -409.52045 -0.35545228 -0.028678067 0.071568558 -1.1092473 -409.52045 0 1088500 -409.52045 -409.52045 -0.096743299 -0.27717218 0.17616363 -0.18922135 -409.52045 0 1088600 -409.52045 -409.52045 0.0031902092 -0.00027542546 0.0036261362 0.0062199169 -409.52045 0 1088700 -409.52045 -409.52045 5.0115231e-05 6.026532e-05 4.0872843e-05 4.9207531e-05 -409.52045 0 1088800 -409.52045 -409.52045 1.3493683e-06 1.4305991e-06 1.4151149e-06 1.202391e-06 -409.52045 0 1088900 -409.52045 -409.52045 -9.4582074e-08 -2.2152638e-07 -4.2678985e-09 -5.7951947e-08 -409.52045 0 1089000 -409.52045 -409.52045 -7.4123198e-09 5.5827613e-09 -5.6698404e-09 -2.214988e-08 -409.52045 0 1089006 -409.52045 -409.52045 -6.4609374e-09 -3.635387e-09 -1.0103779e-08 -5.6436457e-09 -409.52045 0 Loop time of 41.9302 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 = -409.519010466 -409.520448 -409.520448 Force two-norm initial, final = 0.847159 1.09523e-11 Force max component initial, final = 0.583137 8.59005e-12 Final line search alpha, max atom move = 1 8.59005e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.148 | 39.148 | 39.148 | 0.0 | 93.37 Neigh | 0.72083 | 0.72083 | 0.72083 | 0.0 | 1.72 Comm | 0.5496 | 0.5496 | 0.5496 | 0.0 | 1.31 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.00 Other | | 1.509 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089006 -409.45617 -409.45617 123.84449 -490.45944 272.42193 589.57097 -409.45617 0 1089100 -409.45722 -409.45722 0.34741368 1.2896298 0.69462596 -0.94201473 -409.45722 0 1089200 -409.45722 -409.45722 0.85557608 -1.8436019 2.8510966 1.5592335 -409.45722 0 1089300 -409.45722 -409.45722 -0.035851314 -0.066505235 -0.050973345 0.0099246396 -409.45722 0 1089400 -409.45722 -409.45722 -0.0095665298 -0.017813462 -0.0014769886 -0.0094091385 -409.45722 0 1089500 -409.45722 -409.45722 -4.6250552e-08 1.0125275e-06 -1.0985182e-06 -5.2760982e-08 -409.45722 0 1089596 -409.45722 -409.45722 -3.7473367e-08 -6.0245674e-08 -1.4256574e-08 -3.7917853e-08 -409.45722 0 Loop time of 26.8563 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 = -409.456171481 -409.457223472 -409.457223472 Force two-norm initial, final = 0.711341 6.46736e-11 Force max component initial, final = 0.501328 5.1245e-11 Final line search alpha, max atom move = 1 5.1245e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.113 | 25.113 | 25.113 | 0.0 | 93.51 Neigh | 0.43039 | 0.43039 | 0.43039 | 0.0 | 1.60 Comm | 0.32928 | 0.32928 | 0.32928 | 0.0 | 1.23 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.01 Other | | 0.982 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1089596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089596 -409.40829 -409.40829 94.488379 -364.62231 197.57417 450.51328 -409.40829 0 1089600 -409.40868 -409.40868 42.478966 -8.22553 -133.75088 269.41331 -409.40868 0 1089700 -409.4089 -409.4089 -7.0163319 -10.276486 -1.8782561 -8.8942536 -409.4089 0 1089800 -409.4089 -409.4089 -0.37964329 0.8452583 0.6103324 -2.5945206 -409.4089 0 1089900 -409.4089 -409.4089 1.3721952 1.9885933 1.4694954 0.65849677 -409.4089 0 1090000 -409.4089 -409.4089 0.26653168 0.25216564 0.062386331 0.48504308 -409.4089 0 1090100 -409.4089 -409.4089 0.044420841 0.072767141 -0.015793694 0.076289076 -409.4089 0 1090200 -409.4089 -409.4089 0.0042781172 -0.0051561062 0.018272354 -0.00028189612 -409.4089 0 1090300 -409.4089 -409.4089 0.0011749965 -0.027065552 -0.014350299 0.04494084 -409.4089 0 1090400 -409.4089 -409.4089 1.7807478e-06 2.7953785e-08 6.0365385e-07 4.7106357e-06 -409.4089 0 1090500 -409.4089 -409.4089 2.7937596e-08 4.8918148e-09 4.5899395e-08 3.3021578e-08 -409.4089 0 1090600 -409.4089 -409.4089 3.7250747e-08 2.2122474e-08 4.0688283e-08 4.8941483e-08 -409.4089 0 1090603 -409.4089 -409.4089 4.8945243e-09 1.5626105e-10 1.3258693e-08 1.2686191e-09 -409.4089 0 Loop time of 45.8934 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.408291414 -409.408902309 -409.408902309 Force two-norm initial, final = 0.535695 1.52858e-11 Force max component initial, final = 0.383122 1.12752e-11 Final line search alpha, max atom move = 1 1.12752e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.169 | 43.169 | 43.169 | 0.0 | 94.06 Neigh | 0.44713 | 0.44713 | 0.44713 | 0.0 | 0.97 Comm | 0.60059 | 0.60059 | 0.60059 | 0.0 | 1.31 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.04 Other | | 1.658 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090603 -409.37852 -409.37852 58.537921 -222.28104 118.51603 279.37877 -409.37852 0 1090700 -409.37876 -409.37876 1.6751136 2.9708475 -0.028492579 2.0829859 -409.37876 0 1090800 -409.37876 -409.37876 0.3126817 0.2470196 1.1479385 -0.45691296 -409.37876 0 1090900 -409.37876 -409.37876 1.0195789 0.80183189 0.74321279 1.5136922 -409.37876 0 1091000 -409.37876 -409.37876 -0.46261168 -0.40430078 -0.76112788 -0.22240638 -409.37876 0 1091100 -409.37876 -409.37876 -0.0027309889 0.010986858 -0.025479005 0.0062991806 -409.37876 0 1091200 -409.37876 -409.37876 -0.00054413122 -0.00020287581 0.00010319198 -0.0015327098 -409.37876 0 1091300 -409.37876 -409.37876 -3.140181e-05 -4.9602336e-05 -3.3193231e-05 -1.1409862e-05 -409.37876 0 1091400 -409.37876 -409.37876 3.8274112e-07 2.4126502e-07 4.1188894e-07 4.950694e-07 -409.37876 0 1091470 -409.37876 -409.37876 -7.7827454e-09 -2.6087479e-08 2.7848735e-08 -2.5109492e-08 -409.37876 0 Loop time of 39.3283 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.378523339 -409.378764118 -409.378764118 Force two-norm initial, final = 0.329532 5.31457e-11 Force max component initial, final = 0.237606 2.36846e-11 Final line search alpha, max atom move = 1 2.36846e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.844 | 36.844 | 36.844 | 0.0 | 93.68 Neigh | 0.36902 | 0.36902 | 0.36902 | 0.0 | 0.94 Comm | 0.67112 | 0.67112 | 0.67112 | 0.0 | 1.71 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 0.01 Other | | 1.441 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091470 -409.36864 -409.36864 21.276787 -72.524352 39.035289 97.319422 -409.36864 0 1091500 -409.36867 -409.36867 -14.176701 -10.749541 -5.8572355 -25.923328 -409.36867 0 1091600 -409.36867 -409.36867 0.27329878 -0.32482546 -0.14862697 1.2933488 -409.36867 0 1091700 -409.36867 -409.36867 -0.016389819 0.19849408 0.037082478 -0.28474601 -409.36867 0 1091800 -409.36867 -409.36867 -0.041534065 -0.060430008 -0.046956496 -0.017215691 -409.36867 0 1091900 -409.36867 -409.36867 -0.00057675279 0.0099866157 0.0093806889 -0.021097563 -409.36867 0 1092000 -409.36867 -409.36867 -1.9975649e-07 9.2433185e-07 -1.347493e-06 -1.7610836e-07 -409.36867 0 1092078 -409.36867 -409.36867 -1.5767874e-08 -5.3447965e-08 -2.9001017e-09 9.0444464e-09 -409.36867 0 Loop time of 27.5825 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 = -409.368638816 -409.36867322 -409.36867322 Force two-norm initial, final = 0.11246 6.69476e-11 Force max component initial, final = 0.0827721 4.54608e-11 Final line search alpha, max atom move = 1 4.54608e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.118 | 26.118 | 26.118 | 0.0 | 94.69 Neigh | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.60 Comm | 0.30023 | 0.30023 | 0.30023 | 0.0 | 1.09 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.01 Other | | 0.9971 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092078 -409.37917 -409.37917 -21.225152 77.17856 -40.499883 -100.35413 -409.37917 0 1092100 -409.3792 -409.3792 -7.843556 -12.142336 -22.818041 11.429708 -409.3792 0 1092200 -409.3792 -409.3792 0.76447446 0.78359733 0.59732715 0.9124989 -409.3792 0 1092300 -409.3792 -409.3792 0.3773054 0.57885367 0.68340193 -0.13033941 -409.3792 0 1092400 -409.3792 -409.3792 -0.0029091901 -0.010952919 0.00059652611 0.0016288227 -409.3792 0 1092500 -409.3792 -409.3792 -5.6798637e-06 -0.00016769569 0.00015340225 -2.746151e-06 -409.3792 0 1092600 -409.3792 -409.3792 6.1503706e-09 1.0703141e-08 2.7675755e-08 -1.9927784e-08 -409.3792 0 1092673 -409.3792 -409.3792 -3.9468546e-09 -7.0368961e-09 -8.755337e-10 -3.9281339e-09 -409.3792 0 Loop time of 26.9521 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 = -409.379167968 -409.379204948 -409.379204948 Force two-norm initial, final = 0.117203 7.33223e-12 Force max component initial, final = 0.0853547 5.98482e-12 Final line search alpha, max atom move = 1 5.98482e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.26 | 25.26 | 25.26 | 0.0 | 93.72 Neigh | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.68 Comm | 0.42935 | 0.42935 | 0.42935 | 0.0 | 1.59 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.00 Other | | 1.078 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1092673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092673 -409.40951 -409.40951 -55.583292 227.58079 -117.49423 -276.83644 -409.40951 0 1092700 -409.40973 -409.40973 36.325544 44.941745 23.593148 40.441738 -409.40973 0 1092800 -409.40975 -409.40975 -5.7863611 -12.417682 -3.237143 -1.7042582 -409.40975 0 1092900 -409.40976 -409.40976 0.012726063 0.12864972 -0.0061552118 -0.084316316 -409.40976 0 1093000 -409.40976 -409.40976 0.022586293 -0.0013689466 0.04093254 0.028195285 -409.40976 0 1093100 -409.40976 -409.40976 3.9166876e-05 -5.784111e-07 8.1898815e-05 3.6180224e-05 -409.40976 0 1093200 -409.40976 -409.40976 -1.4268934e-08 5.7236457e-08 -4.7462303e-08 -5.2580956e-08 -409.40976 0 1093300 -409.40976 -409.40976 -5.7385352e-09 -7.5703828e-09 9.8681923e-11 -9.7439049e-09 -409.40976 0 1093307 -409.40976 -409.40976 3.2719172e-09 9.7378092e-09 3.7509772e-09 -3.6730347e-09 -409.40976 0 Loop time of 28.7561 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.40951152 -409.409755487 -409.409755487 Force two-norm initial, final = 0.330347 1.02407e-11 Force max component initial, final = 0.235455 8.28099e-12 Final line search alpha, max atom move = 1 8.28099e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.046 | 27.046 | 27.046 | 0.0 | 94.05 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 1.06 Comm | 0.33253 | 0.33253 | 0.33253 | 0.0 | 1.16 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.01 Other | | 1.072 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1093307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093307 -409.45778 -409.45778 -91.969037 361.72019 -193.94189 -443.68541 -409.45778 0 1093400 -409.45838 -409.45838 -0.09369343 -0.72125973 -8.3890585 8.8292379 -409.45838 0 1093500 -409.45839 -409.45839 -0.16274772 -0.91018416 0.75706221 -0.33512119 -409.45839 0 1093600 -409.45839 -409.45839 0.076196424 0.25118533 -0.018036724 -0.004559336 -409.45839 0 1093700 -409.45839 -409.45839 0.10265302 0.12129545 0.10797531 0.078688313 -409.45839 0 1093800 -409.45839 -409.45839 3.3274871e-05 0.00071235387 0.00075151729 -0.0013640465 -409.45839 0 1093811 -409.45839 -409.45839 -0.00017904568 -0.00033177374 0.00056474282 -0.00077010611 -409.45839 0 Loop time of 23.1954 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 = -409.457778334 -409.458388032 -409.458388032 Force two-norm initial, final = 0.528743 8.62904e-07 Force max component initial, final = 0.377345 6.55004e-07 Final line search alpha, max atom move = 1 6.55004e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.527 | 21.527 | 21.527 | 0.0 | 92.81 Neigh | 0.5506 | 0.5506 | 0.5506 | 0.0 | 2.37 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 1.28 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.00 Other | | 0.8186 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093811 -409.52077 -409.52077 -118.68785 482.10884 -265.76991 -572.40247 -409.52077 0 1093900 -409.5218 -409.5218 15.020131 7.0156571 6.209735 31.835001 -409.5218 0 1094000 -409.52181 -409.52181 0.0059808858 2.0527609 -1.1060171 -0.92880112 -409.52181 0 1094100 -409.52181 -409.52181 -0.0034225353 -0.083008354 0.097237941 -0.024497193 -409.52181 0 1094200 -409.52181 -409.52181 0.020704335 0.033635615 0.045748951 -0.017271561 -409.52181 0 1094300 -409.52181 -409.52181 -4.1716964e-07 -4.4938115e-06 -4.6090673e-06 7.85137e-06 -409.52181 0 1094361 -409.52181 -409.52181 1.2481773e-06 1.1757893e-06 9.4189342e-07 1.6268493e-06 -409.52181 0 Loop time of 25.3102 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 = -409.520772618 -409.521806952 -409.521806952 Force two-norm initial, final = 0.694118 2.57179e-09 Force max component initial, final = 0.486779 1.38362e-09 Final line search alpha, max atom move = 1 1.38362e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.45 | 23.45 | 23.45 | 0.0 | 92.65 Neigh | 0.48734 | 0.48734 | 0.48734 | 0.0 | 1.93 Comm | 0.48129 | 0.48129 | 0.48129 | 0.0 | 1.90 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.00 Other | | 0.8898 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094361 -409.59381 -409.59381 -139.81626 576.08735 -330.98724 -664.54889 -409.59381 0 1094400 -409.59509 -409.59509 -27.191098 -34.902655 -31.190199 -15.480439 -409.59509 0 1094500 -409.59521 -409.59521 -21.498489 -14.16145 -24.965918 -25.368098 -409.59521 0 1094600 -409.59522 -409.59522 2.1515897 1.0727772 1.1847537 4.1972382 -409.59522 0 1094700 -409.59522 -409.59522 0.11530911 0.40955461 0.23879422 -0.30242151 -409.59522 0 1094800 -409.59522 -409.59522 0.0014295138 0.017002931 -0.014380007 0.001665617 -409.59522 0 1094900 -409.59522 -409.59522 4.5192019e-05 3.5978175e-05 0.00025770707 -0.00015810919 -409.59522 0 1095000 -409.59522 -409.59522 1.7560739e-07 2.298954e-06 -1.650195e-06 -1.2193684e-07 -409.59522 0 1095073 -409.59522 -409.59522 -9.2649481e-09 -6.967803e-09 -1.8834356e-09 -1.8943606e-08 -409.59522 0 Loop time of 33.1889 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 = -409.593809889 -409.595216135 -409.595216135 Force two-norm initial, final = 0.82012 2.45621e-11 Force max component initial, final = 0.565085 1.61101e-11 Final line search alpha, max atom move = 1 1.61101e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 91.92 Neigh | 0.99899 | 0.99899 | 0.99899 | 0.0 | 3.01 Comm | 0.48724 | 0.48724 | 0.48724 | 0.0 | 1.47 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.07 Other | | 1.173 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095073 -409.6706 -409.6706 -141.12525 649.41328 -387.04752 -685.74152 -409.6706 0 1095100 -409.67196 -409.67196 4.3102678 79.5626 -37.832216 -28.79958 -409.67196 0 1095200 -409.67216 -409.67216 15.603853 -0.46838971 33.315291 13.964657 -409.67216 0 1095300 -409.67217 -409.67217 -3.0811751 -2.5379973 -5.3489076 -1.3566202 -409.67217 0 1095400 -409.67217 -409.67217 0.46154775 1.7026957 -0.4312562 0.11320375 -409.67217 0 1095500 -409.67217 -409.67217 0.10984099 0.14226984 0.21826913 -0.031016015 -409.67217 0 1095600 -409.67217 -409.67217 -0.0036898132 -0.0055555368 0.0027980265 -0.0083119292 -409.67217 0 1095700 -409.67217 -409.67217 0.003299678 -0.0049099713 0.0033181897 0.011490816 -409.67217 0 1095800 -409.67217 -409.67217 -0.0011856179 -0.0011989813 -0.0011903583 -0.0011675139 -409.67217 0 1095900 -409.67217 -409.67217 3.8491376e-07 6.2571143e-07 9.010104e-08 4.3892881e-07 -409.67217 0 1096000 -409.67217 -409.67217 -4.4078679e-08 -6.9944403e-08 -8.7108875e-08 2.481724e-08 -409.67217 0 1096066 -409.67217 -409.67217 7.184905e-09 8.7367791e-10 8.2594642e-09 1.2421573e-08 -409.67217 0 Loop time of 45.5994 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.670603759 -409.672166665 -409.672166665 Force two-norm initial, final = 0.888984 1.46034e-11 Force max component initial, final = 0.583039 1.05625e-11 Final line search alpha, max atom move = 1 1.05625e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.476 | 42.476 | 42.476 | 0.0 | 93.15 Neigh | 0.89931 | 0.89931 | 0.89931 | 0.0 | 1.97 Comm | 0.50565 | 0.50565 | 0.50565 | 0.0 | 1.11 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.05 Other | | 1.695 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096066 -409.7432 -409.7432 -136.26997 673.66528 -433.18989 -649.28532 -409.7432 0 1096100 -409.74453 -409.74453 12.17867 4.2194919 19.929412 12.387105 -409.74453 0 1096200 -409.74463 -409.74463 5.4342079 -1.3971189 13.127041 4.5727019 -409.74463 0 1096300 -409.74464 -409.74464 3.176752 5.2644239 9.2720198 -5.0061877 -409.74464 0 1096400 -409.74464 -409.74464 -1.177979 -2.8823036 -0.78288874 0.13125543 -409.74464 0 1096500 -409.74464 -409.74464 -0.055059808 -0.3206821 0.30749171 -0.15198903 -409.74464 0 1096600 -409.74464 -409.74464 -0.015888285 -0.018890649 -0.014771131 -0.014003074 -409.74464 0 1096700 -409.74464 -409.74464 -0.00020394655 -0.00013610593 0.00062024082 -0.0010959745 -409.74464 0 1096768 -409.74464 -409.74464 -7.9456095e-05 -9.9036715e-05 -7.5273093e-05 -6.4058477e-05 -409.74464 0 Loop time of 32.6123 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.743196263 -409.744638136 -409.744638136 Force two-norm initial, final = 0.895188 1.51794e-07 Force max component initial, final = 0.572705 8.4155e-08 Final line search alpha, max atom move = 1 8.4155e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.017 | 30.017 | 30.017 | 0.0 | 92.04 Neigh | 1.0644 | 1.0644 | 1.0644 | 0.0 | 3.26 Comm | 0.41224 | 0.41224 | 0.41224 | 0.0 | 1.26 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.021938 | 0.021938 | 0.021938 | 0.0 | 0.07 Other | | 1.096 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1096768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096768 -409.80239 -409.80239 -108.49257 655.79373 -459.48312 -521.7883 -409.80239 0 1096800 -409.80334 -409.80334 -57.821121 -34.35378 -80.382164 -58.727419 -409.80334 0 1096900 -409.80341 -409.80341 0.11883065 -0.0069339578 0.016360376 0.34706552 -409.80341 0 1097000 -409.80341 -409.80341 -0.024039471 0.27261133 -0.34033866 -0.0043910805 -409.80341 0 1097100 -409.80341 -409.80341 0.0021206545 0.00071366811 -0.005163437 0.010811732 -409.80341 0 1097124 -409.80341 -409.80341 -0.0021490363 -0.0014681168 -0.0028382471 -0.002140745 -409.80341 0 Loop time of 16.6831 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.802391316 -409.803407165 -409.803407165 Force two-norm initial, final = 0.825871 4.77128e-06 Force max component initial, final = 0.557451 2.41305e-06 Final line search alpha, max atom move = 1 2.41305e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.186 | 15.186 | 15.186 | 0.0 | 91.03 Neigh | 0.61974 | 0.61974 | 0.61974 | 0.0 | 3.71 Comm | 0.24267 | 0.24267 | 0.24267 | 0.0 | 1.45 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.00 Other | | 0.6335 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097124 -409.8385 -409.8385 -67.991101 589.14627 -471.12436 -321.99522 -409.8385 0 1097200 -409.83897 -409.83897 0.95586472 3.1094556 -5.7176774 5.4758159 -409.83897 0 1097300 -409.83898 -409.83898 3.8165307 4.434731 6.170666 0.84419505 -409.83898 0 1097400 -409.83898 -409.83898 0.045113853 0.004737189 -0.18040704 0.31101141 -409.83898 0 1097500 -409.83898 -409.83898 0.0037268926 0.038949637 -0.034001593 0.0062326335 -409.83898 0 1097600 -409.83898 -409.83898 -5.3077068e-06 1.4552846e-05 -2.3151642e-05 -7.3243241e-06 -409.83898 0 1097607 -409.83898 -409.83898 0.00010203361 0.00016517524 4.7142953e-05 9.378263e-05 -409.83898 0 Loop time of 22.364 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 = -409.83850145 -409.838977512 -409.838977512 Force two-norm initial, final = 0.703256 1.70323e-07 Force max component initial, final = 0.500756 1.4034e-07 Final line search alpha, max atom move = 1 1.4034e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.644 | 20.644 | 20.644 | 0.0 | 92.31 Neigh | 0.39311 | 0.39311 | 0.39311 | 0.0 | 1.76 Comm | 0.38839 | 0.38839 | 0.38839 | 0.0 | 1.74 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.10 Other | | 0.9164 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1097607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097607 -409.84286 -409.84286 -6.8378062 478.95594 -460.03028 -39.439073 -409.84286 0 1097700 -409.84299 -409.84299 -2.2058924 -6.5792847 -2.9046184 2.8662258 -409.84299 0 1097800 -409.84299 -409.84299 1.865237 3.3992446 -0.22075978 2.4172262 -409.84299 0 1097900 -409.84299 -409.84299 -0.32153206 -0.23034721 1.3968466 -2.1310956 -409.84299 0 1098000 -409.84299 -409.84299 0.00027768944 0.0027701387 -0.0086836428 0.0067465724 -409.84299 0 1098100 -409.84299 -409.84299 -0.0004992409 -0.00046063324 -0.00043184564 -0.00060524382 -409.84299 0 1098200 -409.84299 -409.84299 -9.5167306e-06 1.4862529e-05 -1.8389285e-05 -2.5023435e-05 -409.84299 0 1098300 -409.84299 -409.84299 -1.9774073e-08 5.2082987e-07 2.6317499e-07 -8.4332708e-07 -409.84299 0 1098319 -409.84299 -409.84299 5.2705066e-08 9.1302126e-07 6.4036184e-07 -1.3952679e-06 -409.84299 0 Loop time of 32.3219 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 = -409.842856243 -409.842990169 -409.842990169 Force two-norm initial, final = 0.566098 1.53993e-09 Force max component initial, final = 0.407076 1.18589e-09 Final line search alpha, max atom move = 1 1.18589e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.431 | 30.431 | 30.431 | 0.0 | 94.15 Neigh | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.45 Comm | 0.4011 | 0.4011 | 0.4011 | 0.0 | 1.24 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.01 Other | | 1.341 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1098319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098319 -409.80956 -409.80956 62.622867 324.92548 -430.52449 293.46762 -409.80956 0 1098400 -409.80992 -409.80992 -0.49448437 -0.42834244 -0.95370484 -0.10140582 -409.80992 0 1098500 -409.80992 -409.80992 -2.5280956 0.3285014 -3.2933652 -4.6194229 -409.80992 0 1098600 -409.80992 -409.80992 -0.34648687 -1.1165499 0.74921617 -0.67212687 -409.80992 0 1098700 -409.80992 -409.80992 0.022059126 0.39335567 -0.43319877 0.10602049 -409.80992 0 1098800 -409.80992 -409.80992 -0.0029384028 -0.0021947919 0.010575678 -0.017196095 -409.80992 0 1098900 -409.80992 -409.80992 -0.00037678295 -0.0028929569 -0.00034043357 0.0021030416 -409.80992 0 1099000 -409.80992 -409.80992 -0.00065751035 -0.00030343759 0.0025561823 -0.0042252757 -409.80992 0 1099058 -409.80992 -409.80992 -9.9938225e-06 -0.0010973121 0.00096821177 9.9118811e-05 -409.80992 0 Loop time of 33.7369 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.809562818 -409.809922483 -409.809922483 Force two-norm initial, final = 0.529347 1.27269e-06 Force max component initial, final = 0.365911 9.32515e-07 Final line search alpha, max atom move = 1 9.32515e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.607 | 31.607 | 31.607 | 0.0 | 93.69 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 1.17 Comm | 0.40512 | 0.40512 | 0.40512 | 0.0 | 1.20 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.02203 | 0.02203 | 0.02203 | 0.0 | 0.07 Other | | 1.307 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 34 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 : 1099058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099058 -409.7371 -409.7371 139.18086 147.36804 -381.41061 651.58514 -409.7371 0 1099100 -409.7384 -409.7384 5.4809313 -3.5282289 20.135109 -0.16408603 -409.7384 0 1099200 -409.73845 -409.73845 -11.346785 3.4780624 -21.50185 -16.016568 -409.73845 0 1099300 -409.73845 -409.73845 -0.92196621 -1.4967964 0.71517978 -1.984282 -409.73845 0 1099400 -409.73845 -409.73845 -0.28649868 -0.4111532 -0.39861124 -0.049731603 -409.73845 0 1099500 -409.73845 -409.73845 0.027702349 -0.036702043 0.092445948 0.027363141 -409.73845 0 1099600 -409.73845 -409.73845 0.00068614075 -0.0097488762 0.0056042662 0.0062030323 -409.73845 0 1099700 -409.73845 -409.73845 1.2579259e-05 -3.5638009e-05 1.2510036e-05 6.086575e-05 -409.73845 0 1099800 -409.73845 -409.73845 -1.7799376e-07 -5.0447297e-08 -3.3002018e-07 -1.5351379e-07 -409.73845 0 1099878 -409.73845 -409.73845 6.8702035e-09 1.7982125e-08 1.9300043e-08 -1.6671558e-08 -409.73845 0 Loop time of 37.3614 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 = -409.737104466 -409.738448249 -409.738448249 Force two-norm initial, final = 0.680065 2.76664e-11 Force max component initial, final = 0.553821 1.64088e-11 Final line search alpha, max atom move = 1 1.64088e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.696 | 34.696 | 34.696 | 0.0 | 92.87 Neigh | 0.61634 | 0.61634 | 0.61634 | 0.0 | 1.65 Comm | 0.49353 | 0.49353 | 0.49353 | 0.0 | 1.32 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.042591 | 0.042591 | 0.042591 | 0.0 | 0.11 Other | | 1.512 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1099878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099878 -409.62881 -409.62881 208.18862 -46.449267 -322.82902 993.84416 -409.62881 0 1099900 -409.63142 -409.63142 -46.310926 128.40961 -231.84862 -35.493765 -409.63142 0 1100000 -409.63175 -409.63175 5.1788108 3.4419797 11.15792 0.93653228 -409.63175 0 1100100 -409.63175 -409.63175 0.40961168 1.4919454 -0.81564466 0.55253427 -409.63175 0 1100200 -409.63175 -409.63175 -0.011866321 -0.042422831 0.012432479 -0.0056086109 -409.63175 0 1100300 -409.63175 -409.63175 0.0015553739 0.0016310015 0.0033123917 -0.00027727151 -409.63175 0 1100400 -409.63175 -409.63175 0.0035059056 0.0047683637 0.0026245647 0.0031247884 -409.63175 0 1100500 -409.63175 -409.63175 0.00043223454 0.00019675297 0.00049969524 0.0006002554 -409.63175 0 1100600 -409.63175 -409.63175 1.8992784e-05 1.9029627e-05 1.8803283e-05 1.9145441e-05 -409.63175 0 1100679 -409.63175 -409.63175 8.587997e-09 -7.1103713e-08 -9.6840376e-08 1.9370808e-07 -409.63175 0 Loop time of 36.9535 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 = -409.62881258 -409.631754781 -409.631754781 Force two-norm initial, final = 0.932534 2.07276e-10 Force max component initial, final = 0.844816 1.64633e-10 Final line search alpha, max atom move = 1 1.64633e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.344 | 34.344 | 34.344 | 0.0 | 92.94 Neigh | 0.64928 | 0.64928 | 0.64928 | 0.0 | 1.76 Comm | 0.55803 | 0.55803 | 0.55803 | 0.0 | 1.51 Output | 0.02081 | 0.02081 | 0.02081 | 0.0 | 0.06 Modify | 0.0018616 | 0.0018616 | 0.0018616 | 0.0 | 0.01 Other | | 1.379 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100679 -409.49212 -409.49212 261.35471 -225.22134 -262.57981 1271.8653 -409.49212 0 1100700 -409.49623 -409.49623 -119.57822 -204.60263 -121.03825 -33.09377 -409.49623 0 1100800 -409.49679 -409.49679 -1.0494061 -30.75898 15.488745 12.122016 -409.49679 0 1100900 -409.49682 -409.49682 -1.2150587 1.7534756 0.60200323 -6.0006551 -409.49682 0 1101000 -409.49682 -409.49682 2.3042486 4.7347242 0.46083844 1.7171832 -409.49682 0 1101100 -409.49682 -409.49682 -0.37431703 -0.2735321 -0.47349853 -0.37592045 -409.49682 0 1101200 -409.49682 -409.49682 0.0094295896 0.0083343453 0.0092901944 0.010664229 -409.49682 0 1101300 -409.49682 -409.49682 0.0012769911 0.0011313928 0.0011305286 0.0015690518 -409.49682 0 1101400 -409.49682 -409.49682 9.6923059e-06 2.1179239e-05 8.6373726e-05 -7.8476047e-05 -409.49682 0 1101500 -409.49682 -409.49682 4.9315993e-09 2.4485885e-08 2.563823e-09 -1.225491e-08 -409.49682 0 1101588 -409.49682 -409.49682 -7.1894516e-10 1.9584962e-09 -4.4017517e-10 -3.6751565e-09 -409.49682 0 Loop time of 41.938 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.492123815 -409.496820011 -409.496820011 Force two-norm initial, final = 1.17672 4.13422e-12 Force max component initial, final = 1.08132 3.12391e-12 Final line search alpha, max atom move = 1 3.12391e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.648 | 38.648 | 38.648 | 0.0 | 92.15 Neigh | 1.0765 | 1.0765 | 1.0765 | 0.0 | 2.57 Comm | 0.63026 | 0.63026 | 0.63026 | 0.0 | 1.50 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.05 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 1.56 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1101588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101588 -409.33667 -409.33667 302.05945 -370.74577 -204.29144 1481.2156 -409.33667 0 1101600 -409.34151 -409.34151 -8.5712956 -123.40461 415.79101 -318.10029 -409.34151 0 1101700 -409.3428 -409.3428 -11.425113 -28.276076 24.191584 -30.190845 -409.3428 0 1101800 -409.34281 -409.34281 -3.1371431 -2.028433 -4.8741052 -2.5088911 -409.34281 0 1101900 -409.34281 -409.34281 -2.3467463 -0.83457128 -3.0288296 -3.1768379 -409.34281 0 1102000 -409.34281 -409.34281 0.12936487 0.12764372 0.15998285 0.10046803 -409.34281 0 1102100 -409.34281 -409.34281 -0.00090353923 0.0076861625 0.0014822175 -0.011878998 -409.34281 0 1102200 -409.34281 -409.34281 -0.010191144 0.0059360904 0.0024265101 -0.038936032 -409.34281 0 1102257 -409.34281 -409.34281 -0.00041778923 -0.00036264869 -0.00077896435 -0.00011175464 -409.34281 0 Loop time of 30.8607 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 = -409.336674145 -409.342814888 -409.342814888 Force two-norm initial, final = 1.37378 1.22266e-06 Force max component initial, final = 1.25957 6.62567e-07 Final line search alpha, max atom move = 1 6.62567e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.448 | 28.448 | 28.448 | 0.0 | 92.18 Neigh | 0.7363 | 0.7363 | 0.7363 | 0.0 | 2.39 Comm | 0.46873 | 0.46873 | 0.46873 | 0.0 | 1.52 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.07 Other | | 1.186 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102257 -409.1726 -409.1726 322.87153 -478.14481 -151.43711 1598.1965 -409.1726 0 1102300 -409.17927 -409.17927 59.746949 -3.3558727 65.288821 117.3079 -409.17927 0 1102400 -409.17952 -409.17952 -2.4467759 -3.9764646 -2.4187996 -0.94506333 -409.17952 0 1102500 -409.17952 -409.17952 0.18026829 -2.1043107 -0.62865863 3.2737742 -409.17952 0 1102600 -409.17953 -409.17953 0.20304111 -0.39862984 1.0676341 -0.059880974 -409.17953 0 1102700 -409.17953 -409.17953 0.082958936 0.084814882 0.088150149 0.075911777 -409.17953 0 1102797 -409.17953 -409.17953 0.0025349293 0.0019820072 -0.01350094 0.01912372 -409.17953 0 Loop time of 25.0636 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 = -409.172601643 -409.179525763 -409.179525763 Force two-norm initial, final = 1.49178 2.79795e-05 Force max component initial, final = 1.35938 1.62625e-05 Final line search alpha, max atom move = 1 1.62625e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.028 | 23.028 | 23.028 | 0.0 | 91.88 Neigh | 0.70396 | 0.70396 | 0.70396 | 0.0 | 2.81 Comm | 0.29109 | 0.29109 | 0.29109 | 0.0 | 1.16 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.01 Other | | 1.039 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102797 -409.00907 -409.00907 325.95151 -537.81481 -109.0952 1624.7646 -409.00907 0 1102800 -409.01192 -409.01192 -404.28562 314.63775 -2101.448 573.95337 -409.01192 0 1102900 -409.01602 -409.01602 0.78537594 6.2306697 0.8091294 -4.6836713 -409.01602 0 1103000 -409.01603 -409.01603 -2.2667978 -5.3600751 -5.6054059 4.1650876 -409.01603 0 1103100 -409.01603 -409.01603 0.59395976 0.59655941 1.4771048 -0.29178496 -409.01603 0 1103200 -409.01603 -409.01603 0.17684168 0.27503683 0.17942215 0.076066049 -409.01603 0 1103300 -409.01603 -409.01603 0.0017019715 -0.0022906245 0.0061195842 0.001276955 -409.01603 0 1103400 -409.01603 -409.01603 3.3206545e-05 1.2797045e-05 1.0716809e-05 7.6105779e-05 -409.01603 0 1103500 -409.01603 -409.01603 1.9625695e-06 3.6841926e-06 9.3839823e-07 1.2651176e-06 -409.01603 0 1103600 -409.01603 -409.01603 -2.8318256e-07 -6.2320822e-07 3.1158173e-07 -5.3792119e-07 -409.01603 0 1103647 -409.01603 -409.01603 1.7982311e-09 7.8271647e-10 9.2409191e-09 -4.6289422e-09 -409.01603 0 Loop time of 38.8615 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 = -409.009073707 -409.016026923 -409.016026923 Force two-norm initial, final = 1.52546 1.37852e-11 Force max component initial, final = 1.38235 7.86394e-12 Final line search alpha, max atom move = 1 7.86394e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.105 | 36.105 | 36.105 | 0.0 | 92.91 Neigh | 0.70949 | 0.70949 | 0.70949 | 0.0 | 1.83 Comm | 0.50587 | 0.50587 | 0.50587 | 0.0 | 1.30 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.06 Other | | 1.518 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1103647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103647 -409.06471 -409.06471 -94.158015 7.8138093 180.33639 -470.62424 -409.06471 0 1103700 -409.06527 -409.06527 1.7689586 19.956575 -27.644935 12.995236 -409.06527 0 1103800 -409.06531 -409.06531 17.212559 3.5607766 23.28065 24.79625 -409.06531 0 1103900 -409.06531 -409.06531 -0.54748272 -0.58512054 -0.66876631 -0.38856131 -409.06531 0 1104000 -409.06531 -409.06531 0.55849703 1.5271503 -1.1719392 1.3202799 -409.06531 0 1104100 -409.06531 -409.06531 -0.00060838356 0.00090658223 -0.0019228776 -0.00080885533 -409.06531 0 1104200 -409.06531 -409.06531 -0.0012917278 0.0015706032 -0.0031811531 -0.0022646334 -409.06531 0 1104300 -409.06531 -409.06531 -3.9988279e-05 5.4764782e-05 -0.00012667341 -4.8056211e-05 -409.06531 0 1104400 -409.06531 -409.06531 3.3723814e-08 2.6226197e-07 5.3307418e-09 -1.6642127e-07 -409.06531 0 1104500 -409.06531 -409.06531 5.66326e-09 3.2553505e-09 5.0352814e-09 8.6991482e-09 -409.06531 0 1104511 -409.06531 -409.06531 -1.1084783e-08 -2.6863973e-08 1.543744e-08 -2.1827816e-08 -409.06531 0 Loop time of 39.6309 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.064706038 -409.065314344 -409.065314344 Force two-norm initial, final = 0.447539 3.25079e-11 Force max component initial, final = 0.400521 2.28606e-11 Final line search alpha, max atom move = 1 2.28606e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.824 | 36.824 | 36.824 | 0.0 | 92.92 Neigh | 0.69565 | 0.69565 | 0.69565 | 0.0 | 1.76 Comm | 0.696 | 0.696 | 0.696 | 0.0 | 1.76 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.01 Other | | 1.413 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1104511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104511 -408.90794 -408.90794 299.87655 -567.70981 -45.431758 1512.7712 -408.90794 0 1104600 -408.91383 -408.91383 12.458853 -9.6986435 42.955469 4.1197349 -408.91383 0 1104700 -408.9139 -408.9139 0.85013751 2.396895 0.59809934 -0.44458183 -408.9139 0 1104800 -408.9139 -408.9139 -0.091053784 0.70638339 -0.071840203 -0.90770454 -408.9139 0 1104900 -408.9139 -408.9139 0.012853333 0.13489025 -0.078756108 -0.017574143 -408.9139 0 1104918 -408.9139 -408.9139 0.0037322328 0.0009796321 0.0041234711 0.0060935952 -408.9139 0 Loop time of 19.2589 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 = -408.907936116 -408.913898487 -408.913898487 Force two-norm initial, final = 1.43605 1.61326e-05 Force max component initial, final = 1.28732 5.18455e-06 Final line search alpha, max atom move = 1 5.18455e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 90.54 Neigh | 0.82263 | 0.82263 | 0.82263 | 0.0 | 4.27 Comm | 0.37287 | 0.37287 | 0.37287 | 0.0 | 1.94 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.041718 | 0.041718 | 0.041718 | 0.0 | 0.22 Other | | 0.5839 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1104918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104918 -408.76986 -408.76986 279.56412 -545.02448 -22.947923 1406.6648 -408.76986 0 1105000 -408.77486 -408.77486 21.295605 26.590479 21.008551 16.287785 -408.77486 0 1105100 -408.7749 -408.7749 -2.7209256 -11.177619 2.5775688 0.43727348 -408.7749 0 1105200 -408.7749 -408.7749 -0.48042886 0.89015702 -1.946376 -0.3850676 -408.7749 0 1105300 -408.7749 -408.7749 0.10662201 0.098485582 0.1131926 0.10818786 -408.7749 0 1105400 -408.7749 -408.7749 -0.000922835 -0.0059403082 0.0056846457 -0.0025128425 -408.7749 0 1105500 -408.7749 -408.7749 -0.0004074503 -0.00044339993 -0.00028564159 -0.00049330937 -408.7749 0 1105600 -408.7749 -408.7749 -6.1011724e-06 -6.5379773e-06 -5.3573982e-06 -6.4081418e-06 -408.7749 0 1105610 -408.7749 -408.7749 4.8792865e-07 5.7266002e-07 5.4498818e-07 3.4613776e-07 -408.7749 0 Loop time of 32.0984 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 = -408.769861914 -408.77489921 -408.77489921 Force two-norm initial, final = 1.33913 1.17659e-09 Force max component initial, final = 1.19735 4.87683e-10 Final line search alpha, max atom move = 1 4.87683e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.755 | 29.755 | 29.755 | 0.0 | 92.70 Neigh | 0.86178 | 0.86178 | 0.86178 | 0.0 | 2.68 Comm | 0.45898 | 0.45898 | 0.45898 | 0.0 | 1.43 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.01 Other | | 1.021 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 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 : 1105610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105610 -408.64938 -408.64938 244.13729 -496.84729 -10.13114 1239.3903 -408.64938 0 1105700 -408.65319 -408.65319 8.6415101 44.281195 -2.9881484 -15.368516 -408.65319 0 1105800 -408.65323 -408.65323 -2.6377764 6.7229556 0.022021835 -14.658307 -408.65323 0 1105900 -408.65324 -408.65324 -0.91078341 -0.69922041 4.8689661 -6.9020959 -408.65324 0 1106000 -408.65324 -408.65324 -0.18213737 -0.51041267 -0.024925891 -0.011073541 -408.65324 0 1106100 -408.65324 -408.65324 -0.38810925 -0.39359982 -0.38384042 -0.38688752 -408.65324 0 1106200 -408.65324 -408.65324 0.0064647956 -0.019984031 0.0015885175 0.0377899 -408.65324 0 1106300 -408.65324 -408.65324 0.0057465201 0.019600285 0.025612082 -0.027972807 -408.65324 0 1106400 -408.65324 -408.65324 -1.4979782e-06 -1.6494277e-06 -1.9241573e-07 -2.652091e-06 -408.65324 0 1106500 -408.65324 -408.65324 1.9009643e-08 5.6017938e-08 -1.6714874e-07 1.6815973e-07 -408.65324 0 1106600 -408.65324 -408.65324 -4.3642549e-09 1.5029759e-08 -1.2848537e-08 -1.5273987e-08 -408.65324 0 1106687 -408.65324 -408.65324 7.9524575e-10 1.3731208e-09 8.7675181e-10 1.3586468e-10 -408.65324 0 Loop time of 49.6941 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.64938245 -408.653238738 -408.653238738 Force two-norm initial, final = 1.18442 2.59612e-12 Force max component initial, final = 1.05523 1.16959e-12 Final line search alpha, max atom move = 1 1.16959e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.741 | 45.741 | 45.741 | 0.0 | 92.05 Neigh | 1.3012 | 1.3012 | 1.3012 | 0.0 | 2.62 Comm | 0.88176 | 0.88176 | 0.88176 | 0.0 | 1.77 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.00 Other | | 1.767 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 Neighbor list builds = 112 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 : 1106687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106687 -408.54987 -408.54987 203.76041 -419.52453 0.10104482 1030.7047 -408.54987 0 1106700 -408.55207 -408.55207 47.836693 42.804625 -29.807495 130.51295 -408.55207 0 1106800 -408.55251 -408.55251 2.1261234 15.563574 5.04342 -14.228624 -408.55251 0 1106900 -408.55252 -408.55252 0.6705919 0.4606203 0.70510504 0.84605036 -408.55252 0 1107000 -408.55252 -408.55252 -0.77010516 0.39669477 -0.37779042 -2.3292198 -408.55252 0 1107100 -408.55252 -408.55252 0.0049396632 0.051561842 -0.022094192 -0.014648661 -408.55252 0 1107200 -408.55252 -408.55252 -0.00018636059 -0.00094775002 0.0027435502 -0.002354882 -408.55252 0 1107300 -408.55252 -408.55252 1.0978482e-05 -2.5924828e-05 7.7378917e-06 5.1122382e-05 -408.55252 0 1107400 -408.55252 -408.55252 7.4272347e-08 2.5381616e-07 -3.136058e-07 2.8260668e-07 -408.55252 0 1107409 -408.55252 -408.55252 -1.1902953e-07 -5.011215e-07 -2.8239446e-07 4.2642736e-07 -408.55252 0 Loop time of 33.6203 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.549873297 -408.552518217 -408.552518217 Force two-norm initial, final = 0.986685 6.14794e-10 Force max component initial, final = 0.877758 4.2691e-10 Final line search alpha, max atom move = 1 4.2691e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.179 | 31.179 | 31.179 | 0.0 | 92.74 Neigh | 0.88093 | 0.88093 | 0.88093 | 0.0 | 2.62 Comm | 0.39752 | 0.39752 | 0.39752 | 0.0 | 1.18 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.00 Other | | 1.161 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 1107409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107409 -408.47372 -408.47372 155.11313 -328.23789 3.693747 789.88354 -408.47372 0 1107500 -408.47526 -408.47526 -0.67749147 1.6747578 -5.4784611 1.771229 -408.47526 0 1107600 -408.47528 -408.47528 -0.25758885 3.7087014 0.63978783 -5.1212558 -408.47528 0 1107700 -408.47528 -408.47528 -0.092207558 -0.30566486 -0.65278004 0.68182223 -408.47528 0 1107800 -408.47528 -408.47528 0.021986567 -0.17654043 0.075678882 0.16682125 -408.47528 0 1107900 -408.47528 -408.47528 0.0049181799 0.0034321395 0.0048905789 0.0064318212 -408.47528 0 1108000 -408.47528 -408.47528 5.1675501e-05 9.0498467e-06 -2.4186605e-07 0.00014621852 -408.47528 0 1108100 -408.47528 -408.47528 9.6236819e-08 2.5724172e-07 -1.0889398e-07 1.4036272e-07 -408.47528 0 1108200 -408.47528 -408.47528 4.0241573e-09 -4.2279042e-09 7.2004473e-09 9.0999287e-09 -408.47528 0 1108300 -408.47528 -408.47528 8.7785157e-09 1.3966026e-08 2.151605e-08 -9.1465285e-09 -408.47528 0 1108309 -408.47528 -408.47528 -1.8409086e-08 -1.2911009e-08 -3.5231901e-08 -7.0843495e-09 -408.47528 0 Loop time of 41.9843 on 1 procs for 900 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 = -408.473721628 -408.475276427 -408.475276427 Force two-norm initial, final = 0.758351 3.29782e-11 Force max component initial, final = 0.672803 3.00126e-11 Final line search alpha, max atom move = 1 3.00126e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.946 | 38.946 | 38.946 | 0.0 | 92.76 Neigh | 0.8592 | 0.8592 | 0.8592 | 0.0 | 2.05 Comm | 0.59448 | 0.59448 | 0.59448 | 0.0 | 1.42 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.05 Other | | 1.562 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 1108309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108309 -408.42248 -408.42248 107.30458 -219.22951 3.8123754 537.33087 -408.42248 0 1108400 -408.42319 -408.42319 1.128315 1.8394344 0.76003111 0.78547948 -408.42319 0 1108500 -408.4232 -408.4232 0.8100389 1.4066125 0.091073911 0.93243031 -408.4232 0 1108600 -408.4232 -408.4232 -0.00082919283 0.06418445 -0.077877134 0.011205106 -408.4232 0 1108700 -408.4232 -408.4232 -0.053819679 -0.049965005 -0.054803125 -0.056690906 -408.4232 0 1108800 -408.4232 -408.4232 -5.0456921e-05 -6.7052174e-05 -6.306257e-05 -2.1256017e-05 -408.4232 0 1108900 -408.4232 -408.4232 -9.5558409e-09 8.1282555e-10 -1.2319611e-08 -1.7160738e-08 -408.4232 0 1108987 -408.4232 -408.4232 -3.5379714e-09 4.1041462e-09 -4.7699871e-09 -9.9480733e-09 -408.4232 0 Loop time of 32.814 on 1 procs for 678 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 = -408.422479836 -408.423196197 -408.423196197 Force two-norm initial, final = 0.514417 1.24721e-11 Force max component initial, final = 0.457754 8.47445e-12 Final line search alpha, max atom move = 1 8.47445e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.821 | 30.821 | 30.821 | 0.0 | 93.93 Neigh | 0.44519 | 0.44519 | 0.44519 | 0.0 | 1.36 Comm | 0.33886 | 0.33886 | 0.33886 | 0.0 | 1.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.00 Other | | 1.207 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 1108987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108987 -408.39708 -408.39708 54.644997 -107.52914 3.8094864 267.65465 -408.39708 0 1109000 -408.39724 -408.39724 19.203518 12.799653 2.6961262 42.114775 -408.39724 0 1109100 -408.39727 -408.39727 1.979485 3.1571321 2.3698047 0.41151835 -408.39727 0 1109200 -408.39727 -408.39727 0.031337752 0.087152383 0.20422292 -0.19736204 -408.39727 0 1109300 -408.39727 -408.39727 0.031982838 0.041948559 0.0019059664 0.052093987 -408.39727 0 1109347 -408.39727 -408.39727 -8.2624907e-05 -9.5550881e-05 -8.6094527e-05 -6.6229314e-05 -408.39727 0 Loop time of 17.3013 on 1 procs for 360 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 = -408.397080195 -408.397268737 -408.397268737 Force two-norm initial, final = 0.25627 1.36262e-06 Force max component initial, final = 0.22804 3.56638e-07 Final line search alpha, max atom move = 1 3.56638e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 93.48 Neigh | 0.21293 | 0.21293 | 0.21293 | 0.0 | 1.23 Comm | 0.34004 | 0.34004 | 0.34004 | 0.0 | 1.97 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.01 Other | | 0.5747 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 1109347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109347 -408.39797 -408.39797 -0.21475053 4.2329338 0.84728614 -5.7244715 -408.39797 0 1109400 -408.39799 -408.39799 -0.51794143 0.22215179 -2.4449432 0.66896716 -408.39799 0 1109500 -408.39799 -408.39799 0.49121938 -1.447027 2.9008842 0.019801008 -408.39799 0 1109600 -408.39799 -408.39799 -0.09013004 0.042388133 -0.66795921 0.35518096 -408.39799 0 1109700 -408.39799 -408.39799 0.093346967 0.073331477 0.2902431 -0.083533675 -408.39799 0 1109745 -408.39799 -408.39799 -0.00092221725 0.0055229888 0.0073920348 -0.015681675 -408.39799 0 Loop time of 18.9076 on 1 procs for 398 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 = -408.397971721 -408.397986029 -408.397986029 Force two-norm initial, final = 0.0210942 1.60507e-05 Force max component initial, final = 0.00775542 1.33614e-05 Final line search alpha, max atom move = 1 1.33614e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.784 | 17.784 | 17.784 | 0.0 | 94.06 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 0.13 Comm | 0.24737 | 0.24737 | 0.24737 | 0.0 | 1.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.00 Other | | 0.8503 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 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 : 1109745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109745 -408.42512 -408.42512 -52.900495 117.9932 -2.8714848 -273.82319 -408.42512 0 1109800 -408.42531 -408.42531 -3.8846129 7.3215421 -28.917349 9.941968 -408.42531 0 1109900 -408.42532 -408.42532 -0.48590055 5.6646612 -2.9824654 -4.1398974 -408.42532 0 1110000 -408.42532 -408.42532 0.88718639 1.7653599 -0.066881896 0.96308121 -408.42532 0 1110100 -408.42532 -408.42532 0.60850692 0.76169341 0.44865811 0.61516924 -408.42532 0 1110200 -408.42532 -408.42532 0.082339312 0.094747631 0.058828324 0.093441982 -408.42532 0 1110300 -408.42532 -408.42532 0.025553356 0.034543522 0.061246065 -0.019129518 -408.42532 0 1110400 -408.42532 -408.42532 0.00042420051 0.00085954147 0.00011195773 0.00030110232 -408.42532 0 1110467 -408.42532 -408.42532 1.2948708e-05 0.0020325379 -0.00060776647 -0.0013859253 -408.42532 0 Loop time of 34.7584 on 1 procs for 722 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 = -408.425120746 -408.42532381 -408.42532381 Force two-norm initial, final = 0.264869 2.40686e-06 Force max component initial, final = 0.233308 1.73164e-06 Final line search alpha, max atom move = 1 1.73164e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.341 | 32.341 | 32.341 | 0.0 | 93.05 Neigh | 0.50335 | 0.50335 | 0.50335 | 0.0 | 1.45 Comm | 0.54149 | 0.54149 | 0.54149 | 0.0 | 1.56 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.038404 | 0.038404 | 0.038404 | 0.0 | 0.11 Other | | 1.333 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 42 Dangerous builds = 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 : 1110467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110467 -408.47802 -408.47802 -103.98707 224.91284 -3.6466631 -533.22739 -408.47802 0 1110500 -408.47868 -408.47868 -9.4140949 16.635129 -30.116428 -14.760986 -408.47868 0 1110600 -408.47876 -408.47876 11.120446 6.7260872 20.346785 6.2884672 -408.47876 0 1110700 -408.47876 -408.47876 -2.7788652 -0.79223168 -3.7410283 -3.8033356 -408.47876 0 1110800 -408.47876 -408.47876 -0.74064214 -0.60059247 -1.3615711 -0.25976287 -408.47876 0 1110900 -408.47876 -408.47876 -0.041212016 -0.033454696 -0.038723954 -0.051457398 -408.47876 0 1111000 -408.47876 -408.47876 0.00033194079 0.00049451719 0.00052922501 -2.7919834e-05 -408.47876 0 1111100 -408.47876 -408.47876 2.3329981e-06 3.2981111e-06 -2.3860582e-06 6.0869416e-06 -408.47876 0 1111200 -408.47876 -408.47876 1.8436044e-07 4.2467148e-07 3.4722255e-07 -2.188127e-07 -408.47876 0 1111300 -408.47876 -408.47876 4.9590954e-09 4.4132501e-09 -9.924049e-09 2.0388085e-08 -408.47876 0 1111323 -408.47876 -408.47876 -2.4322642e-10 -2.0019204e-09 -2.4191509e-09 3.6913921e-09 -408.47876 0 Loop time of 41.3277 on 1 procs for 856 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 = -408.478021287 -408.478758486 -408.478758486 Force two-norm initial, final = 0.513048 1.54894e-11 Force max component initial, final = 0.454306 3.46544e-12 Final line search alpha, max atom move = 1 3.46544e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.354 | 38.354 | 38.354 | 0.0 | 92.80 Neigh | 0.56618 | 0.56618 | 0.56618 | 0.0 | 1.37 Comm | 0.55338 | 0.55338 | 0.55338 | 0.0 | 1.34 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.00 Other | | 1.852 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111323 -408.55571 -408.55571 -153.66921 320.31282 -3.3420775 -777.97838 -408.55571 0 1111400 -408.55724 -408.55724 7.3110179 -0.95545851 0.12752054 22.760992 -408.55724 0 1111500 -408.55728 -408.55728 -1.1157811 0.85341805 -0.95330188 -3.2474594 -408.55728 0 1111600 -408.55728 -408.55728 0.20510871 0.83297088 1.0948717 -1.3125165 -408.55728 0 1111700 -408.55728 -408.55728 0.48049442 0.87327212 0.050000347 0.51821079 -408.55728 0 1111800 -408.55728 -408.55728 0.0014761205 -0.013206856 0.011676145 0.0059590724 -408.55728 0 1111900 -408.55728 -408.55728 3.9463354e-06 1.1872857e-05 -1.3752316e-05 1.3718465e-05 -408.55728 0 1111949 -408.55728 -408.55728 -2.4645611e-07 1.3962297e-06 -2.4845672e-06 3.4896916e-07 -408.55728 0 Loop time of 29.4849 on 1 procs for 626 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 = -408.555714672 -408.55728247 -408.55728247 Force two-norm initial, final = 0.74565 2.97393e-09 Force max component initial, final = 0.662762 2.1164e-09 Final line search alpha, max atom move = 1 2.1164e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.308 | 27.308 | 27.308 | 0.0 | 92.62 Neigh | 0.88623 | 0.88623 | 0.88623 | 0.0 | 3.01 Comm | 0.25987 | 0.25987 | 0.25987 | 0.0 | 0.88 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.07 Other | | 1.008 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 64 Dangerous builds = 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 : 1111949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111949 -408.65656 -408.65656 -199.65089 401.99439 0.3053139 -1001.2524 -408.65656 0 1112000 -408.659 -408.659 -35.217608 -33.294151 -106.5516 34.192929 -408.659 0 1112100 -408.65918 -408.65918 4.3218977 13.734974 4.0880059 -4.857287 -408.65918 0 1112200 -408.65918 -408.65918 0.17443034 -0.44736621 1.7646727 -0.79401543 -408.65918 0 1112300 -408.65918 -408.65918 -0.027236701 -0.0060431399 -0.0078540587 -0.067812904 -408.65918 0 1112400 -408.65918 -408.65918 0.00016775975 -0.0019790003 0.00029915791 0.0021831217 -408.65918 0 1112467 -408.65918 -408.65918 -1.02353e-05 -6.9632933e-05 3.4654695e-05 4.2723384e-06 -408.65918 0 Loop time of 24.3747 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 = -408.656560346 -408.659179539 -408.659179539 Force two-norm initial, final = 0.956228 7.12108e-08 Force max component initial, final = 0.852838 5.92902e-08 Final line search alpha, max atom move = 1 5.92902e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 90.73 Neigh | 0.94293 | 0.94293 | 0.94293 | 0.0 | 3.87 Comm | 0.43398 | 0.43398 | 0.43398 | 0.0 | 1.78 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.09 Other | | 0.8614 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112467 -408.77815 -408.77815 -236.16191 468.33403 9.4164761 -1186.2362 -408.77815 0 1112500 -408.78151 -408.78151 -156.6801 -60.031603 -226.27316 -183.73553 -408.78151 0 1112600 -408.78191 -408.78191 -2.4044302 -17.702016 14.406895 -3.9181695 -408.78191 0 1112700 -408.78192 -408.78192 -0.040873822 -0.057400843 0.11029804 -0.17551866 -408.78192 0 1112800 -408.78192 -408.78192 -0.027129227 -0.12771914 -0.067746459 0.11407791 -408.78192 0 1112900 -408.78192 -408.78192 -0.00019541945 -0.00015119376 -0.00039767571 -3.7388875e-05 -408.78192 0 1113000 -408.78192 -408.78192 -4.2665691e-06 -2.5439835e-06 -6.3902638e-06 -3.8654599e-06 -408.78192 0 1113100 -408.78192 -408.78192 -3.7023898e-08 -3.5881141e-08 -2.3211962e-08 -5.1978592e-08 -408.78192 0 1113180 -408.78192 -408.78192 -2.5199679e-09 4.1643348e-09 2.034397e-09 -1.3758636e-08 -408.78192 0 Loop time of 33.1683 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 = -408.778152367 -408.781918234 -408.781918234 Force two-norm initial, final = 1.13092 1.29193e-11 Force max component initial, final = 1.0102 1.17183e-11 Final line search alpha, max atom move = 1 1.17183e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.431 | 30.431 | 30.431 | 0.0 | 91.75 Neigh | 0.96387 | 0.96387 | 0.96387 | 0.0 | 2.91 Comm | 0.52766 | 0.52766 | 0.52766 | 0.0 | 1.59 Output | 0.020836 | 0.020836 | 0.020836 | 0.0 | 0.06 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.00 Other | | 1.224 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 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 : 1113180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113180 -408.91697 -408.91697 -264.05141 513.01671 23.086228 -1328.2572 -408.91697 0 1113200 -408.92097 -408.92097 -9.9815582 -50.952446 120.25634 -99.248572 -408.92097 0 1113300 -408.92181 -408.92181 -5.4837225 12.881891 -2.320692 -27.012366 -408.92181 0 1113400 -408.92182 -408.92182 0.86499413 -1.9365125 4.5340926 -0.0025976583 -408.92182 0 1113500 -408.92182 -408.92182 0.51725395 -0.41676793 1.6587623 0.30976744 -408.92182 0 1113600 -408.92182 -408.92182 0.18623951 0.28911723 0.32517677 -0.055575452 -408.92182 0 1113700 -408.92182 -408.92182 -0.0018452168 0.047044546 -0.0015439154 -0.051036281 -408.92182 0 1113800 -408.92182 -408.92182 -0.000536425 -0.00052510326 -0.0004186747 -0.00066549703 -408.92182 0 1113900 -408.92182 -408.92182 -1.0805708e-05 -0.00028412827 -0.0001347293 0.00038644045 -408.92182 0 1113964 -408.92182 -408.92182 -2.6130334e-10 -4.7761949e-08 3.6077118e-08 1.0900922e-08 -408.92182 0 Loop time of 36.2167 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 = -408.916965289 -408.92182 -408.92182 Force two-norm initial, final = 1.26368 9.47716e-11 Force max component initial, final = 1.13088 4.06449e-11 Final line search alpha, max atom move = 1 4.06449e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.335 | 33.335 | 33.335 | 0.0 | 92.04 Neigh | 0.99441 | 0.99441 | 0.99441 | 0.0 | 2.75 Comm | 0.44951 | 0.44951 | 0.44951 | 0.0 | 1.24 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0018122 | 0.0018122 | 0.0018122 | 0.0 | 0.01 Other | | 1.435 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113964 -409.06816 -409.06816 -283.78536 526.41742 44.012686 -1421.7862 -409.06816 0 1114000 -409.07327 -409.07327 76.773739 -43.39916 163.24894 110.47143 -409.07327 0 1114100 -409.07385 -409.07385 -13.276703 -17.30651 -1.8355102 -20.688088 -409.07385 0 1114200 -409.07386 -409.07386 0.4291657 -0.84549754 0.12186311 2.0111315 -409.07386 0 1114300 -409.07386 -409.07386 0.24647038 -1.503962 0.20316374 2.0402094 -409.07386 0 1114400 -409.07386 -409.07386 0.18115503 0.70971696 0.28410243 -0.4503543 -409.07386 0 1114500 -409.07386 -409.07386 0.0073172377 -0.067136805 -0.035622566 0.12471108 -409.07386 0 1114600 -409.07386 -409.07386 -0.014948201 -0.016803505 0.001457189 -0.029498289 -409.07386 0 1114700 -409.07386 -409.07386 -7.5378706e-05 -0.00010128693 -0.00011151521 -1.3333976e-05 -409.07386 0 1114800 -409.07386 -409.07386 6.6275648e-08 1.2432054e-07 -4.4511142e-09 7.8957518e-08 -409.07386 0 1114900 -409.07386 -409.07386 3.8277829e-09 1.5255066e-08 3.3748269e-09 -7.1465446e-09 -409.07386 0 1114963 -409.07386 -409.07386 -2.7928009e-09 -2.6200192e-09 -1.4808153e-09 -4.2775683e-09 -409.07386 0 Loop time of 46.1353 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.068162768 -409.073862732 -409.073862732 Force two-norm initial, final = 1.34695 6.15319e-12 Force max component initial, final = 1.2102 3.64164e-12 Final line search alpha, max atom move = 1 3.64164e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.628 | 42.628 | 42.628 | 0.0 | 92.40 Neigh | 0.99301 | 0.99301 | 0.99301 | 0.0 | 2.15 Comm | 0.76944 | 0.76944 | 0.76944 | 0.0 | 1.67 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.05 Other | | 1.722 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114963 -409.22531 -409.22531 -293.13047 503.53198 71.336801 -1454.2602 -409.22531 0 1115000 -409.23078 -409.23078 -20.348479 -50.331345 68.238039 -78.952132 -409.23078 0 1115100 -409.2314 -409.2314 -69.774636 -59.48677 -114.42027 -35.416866 -409.2314 0 1115200 -409.23142 -409.23142 -0.091737874 0.94662006 3.6988762 -4.9207099 -409.23142 0 1115300 -409.23142 -409.23142 1.5063981 3.9295244 -0.24722809 0.83689812 -409.23142 0 1115400 -409.23142 -409.23142 0.20350806 0.47743461 0.023710343 0.10937921 -409.23142 0 1115500 -409.23142 -409.23142 0.00050306577 0.001303571 -0.004016984 0.0042226104 -409.23142 0 1115600 -409.23142 -409.23142 -3.6119303e-05 -0.00021666423 -0.0001239389 0.00023224523 -409.23142 0 1115700 -409.23142 -409.23142 1.8285657e-07 7.3874544e-07 -5.6209081e-07 3.7191508e-07 -409.23142 0 1115735 -409.23142 -409.23142 -3.4983887e-08 1.4641996e-07 -1.6848361e-07 -8.2888006e-08 -409.23142 0 Loop time of 36.255 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 = -409.225314002 -409.231424821 -409.231424821 Force two-norm initial, final = 1.3694 2.99411e-10 Force max component initial, final = 1.23751 1.43343e-10 Final line search alpha, max atom move = 1 1.43343e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.049 | 33.049 | 33.049 | 0.0 | 91.16 Neigh | 1.2663 | 1.2663 | 1.2663 | 0.0 | 3.49 Comm | 0.68791 | 0.68791 | 0.68791 | 0.0 | 1.90 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.042575 | 0.042575 | 0.042575 | 0.0 | 0.12 Other | | 1.209 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115735 -409.38045 -409.38045 -284.83923 445.45834 108.73597 -1408.712 -409.38045 0 1115800 -409.38611 -409.38611 -1.578016 -27.64663 25.898526 -2.9859446 -409.38611 0 1115900 -409.38635 -409.38635 -6.5115436 -5.5068953 -20.787021 6.7592853 -409.38635 0 1116000 -409.38635 -409.38635 -0.89365238 0.72510836 -1.4241148 -1.9819507 -409.38635 0 1116100 -409.38635 -409.38635 -0.28860646 0.089220441 -0.89757608 -0.057463744 -409.38635 0 1116200 -409.38635 -409.38635 -0.0079393734 0.024287953 0.013111859 -0.061217932 -409.38635 0 1116300 -409.38635 -409.38635 0.0003747931 0.0010929955 0.0023451777 -0.0023137939 -409.38635 0 1116400 -409.38635 -409.38635 -2.7692719e-05 1.633538e-06 -5.6905255e-05 -2.780644e-05 -409.38635 0 1116500 -409.38635 -409.38635 -5.0369466e-08 1.0265613e-09 -1.2161659e-07 -3.0518368e-08 -409.38635 0 1116559 -409.38635 -409.38635 3.0516128e-08 7.3206357e-09 3.0073846e-08 5.4153902e-08 -409.38635 0 Loop time of 38.6844 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 = -409.38045211 -409.386354647 -409.386354647 Force two-norm initial, final = 1.31851 5.46319e-11 Force max component initial, final = 1.19843 4.608e-11 Final line search alpha, max atom move = 1 4.608e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.242 | 35.242 | 35.242 | 0.0 | 91.10 Neigh | 1.3837 | 1.3837 | 1.3837 | 0.0 | 3.58 Comm | 0.47033 | 0.47033 | 0.47033 | 0.0 | 1.22 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.062977 | 0.062977 | 0.062977 | 0.0 | 0.16 Other | | 1.525 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116559 -409.52428 -409.52428 -262.58937 344.44279 154.6345 -1286.8454 -409.52428 0 1116600 -409.52903 -409.52903 23.593353 13.743129 36.801359 20.235571 -409.52903 0 1116700 -409.5293 -409.5293 1.6647442 1.7041497 -1.6688085 4.9588913 -409.5293 0 1116800 -409.52931 -409.52931 -1.2871527 -1.2788967 -1.2996541 -1.2829072 -409.52931 0 1116900 -409.52931 -409.52931 -0.71419185 -1.1486929 -1.0162288 0.022346125 -409.52931 0 1117000 -409.52931 -409.52931 0.040264089 -0.22268469 0.32250057 0.020976383 -409.52931 0 1117100 -409.52931 -409.52931 0.0066692297 0.0073893794 0.010317955 0.0023003543 -409.52931 0 1117200 -409.52931 -409.52931 9.8175102e-05 -1.8198236e-05 0.00017471254 0.00013801101 -409.52931 0 1117300 -409.52931 -409.52931 -1.0133299e-06 -9.3888365e-07 -1.0061612e-06 -1.094945e-06 -409.52931 0 1117370 -409.52931 -409.52931 -6.7172612e-09 -5.8374645e-09 1.3683283e-08 -2.7997602e-08 -409.52931 0 Loop time of 37.7881 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 = -409.524278931 -409.529311075 -409.529311075 Force two-norm initial, final = 1.19509 3.43628e-11 Force max component initial, final = 1.09448 2.38173e-11 Final line search alpha, max atom move = 1 2.38173e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.688 | 34.688 | 34.688 | 0.0 | 91.80 Neigh | 1.0504 | 1.0504 | 1.0504 | 0.0 | 2.78 Comm | 0.63996 | 0.63996 | 0.63996 | 0.0 | 1.69 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0018601 | 0.0018601 | 0.0018601 | 0.0 | 0.00 Other | | 1.408 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1117370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117370 -409.64689 -409.64689 -222.79912 205.29528 207.91246 -1081.6051 -409.64689 0 1117400 -409.65021 -409.65021 15.722367 89.295026 -77.500016 35.372092 -409.65021 0 1117500 -409.65051 -409.65051 -4.5719554 -13.188129 -11.415201 10.887463 -409.65051 0 1117600 -409.65052 -409.65052 1.080392 1.3427562 -0.52039621 2.4188159 -409.65052 0 1117700 -409.65052 -409.65052 -0.070588938 -1.3010555 0.85893489 0.23035381 -409.65052 0 1117800 -409.65052 -409.65052 -0.0016859469 0.006845602 -0.00050882238 -0.01139462 -409.65052 0 1117900 -409.65052 -409.65052 -5.8987105e-05 0.00063633559 -0.00094092834 0.00012763144 -409.65052 0 1118000 -409.65052 -409.65052 3.0913594e-05 3.5806753e-05 0.00012816537 -7.1231338e-05 -409.65052 0 1118100 -409.65052 -409.65052 -3.6848543e-07 8.2747388e-06 1.2697614e-06 -1.0649956e-05 -409.65052 0 1118161 -409.65052 -409.65052 2.8112339e-08 1.72201e-08 4.9301788e-08 1.7815127e-08 -409.65052 0 Loop time of 37.0234 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 = -409.646893935 -409.65052471 -409.65052471 Force two-norm initial, final = 0.999638 5.02561e-11 Force max component initial, final = 0.91971 4.19128e-11 Final line search alpha, max atom move = 1 4.19128e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.722 | 33.722 | 33.722 | 0.0 | 91.08 Neigh | 1.2727 | 1.2727 | 1.2727 | 0.0 | 3.44 Comm | 0.66062 | 0.66062 | 0.66062 | 0.0 | 1.78 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.06 Other | | 1.345 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1118161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118161 -409.73921 -409.73921 -171.66316 33.553094 265.0371 -813.57968 -409.73921 0 1118200 -409.74115 -409.74115 -33.951072 -37.694754 4.9515827 -69.110044 -409.74115 0 1118300 -409.74127 -409.74127 3.1228209 4.6130985 2.6997731 2.0555912 -409.74127 0 1118400 -409.74127 -409.74127 1.5216103 -0.25176819 1.6477211 3.168878 -409.74127 0 1118500 -409.74127 -409.74127 1.6512548 3.3725972 0.051562067 1.5296051 -409.74127 0 1118600 -409.74127 -409.74127 -0.0027330613 -0.018185394 -0.015194697 0.025180907 -409.74127 0 1118700 -409.74127 -409.74127 0.0001022577 0.00019363332 -1.4881269e-05 0.00012802106 -409.74127 0 1118761 -409.74127 -409.74127 -7.8080342e-05 -0.00018824381 0.00012576021 -0.00017175743 -409.74127 0 Loop time of 28.0266 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 = -409.73920637 -409.741272069 -409.741272069 Force two-norm initial, final = 0.762847 2.42956e-07 Force max component initial, final = 0.691675 1.60008e-07 Final line search alpha, max atom move = 1 1.60008e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.017 | 26.017 | 26.017 | 0.0 | 92.83 Neigh | 0.7439 | 0.7439 | 0.7439 | 0.0 | 2.65 Comm | 0.37541 | 0.37541 | 0.37541 | 0.0 | 1.34 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.08 Other | | 0.8687 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 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 : 1118761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118761 -409.79465 -409.79465 -99.318205 -146.72975 323.30033 -474.5252 -409.79465 0 1118800 -409.79535 -409.79535 1.8930211 -28.20663 -2.7161997 36.601893 -409.79535 0 1118900 -409.79542 -409.79542 1.0785412 1.1226873 -0.43261454 2.5455509 -409.79542 0 1119000 -409.79542 -409.79542 0.50706939 5.1279053 -1.1953615 -2.4113357 -409.79542 0 1119100 -409.79542 -409.79542 -0.32020617 -0.040141562 -1.338777 0.41830003 -409.79542 0 1119200 -409.79542 -409.79542 0.01307726 0.8174338 -0.21013966 -0.56806237 -409.79542 0 1119300 -409.79542 -409.79542 -0.00040116016 0.015464845 -0.065833095 0.04916477 -409.79542 0 1119400 -409.79542 -409.79542 -0.014789751 -0.00021238236 -0.018311728 -0.025845144 -409.79542 0 1119500 -409.79542 -409.79542 -0.00010353845 -0.0064591422 0.0064505649 -0.00030203809 -409.79542 0 1119600 -409.79542 -409.79542 3.7994123e-05 5.3242802e-05 1.8481343e-05 4.2258224e-05 -409.79542 0 1119700 -409.79542 -409.79542 4.2352291e-08 -4.4521387e-08 -6.4713536e-09 1.7804961e-07 -409.79542 0 1119760 -409.79542 -409.79542 -1.5059043e-08 -2.8467974e-09 -3.935839e-08 -2.9719426e-09 -409.79542 0 Loop time of 45.9264 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.794653028 -409.795419039 -409.795419039 Force two-norm initial, final = 0.522314 3.55363e-11 Force max component initial, final = 0.403368 3.34487e-11 Final line search alpha, max atom move = 1 3.34487e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.842 | 42.842 | 42.842 | 0.0 | 93.28 Neigh | 0.7329 | 0.7329 | 0.7329 | 0.0 | 1.60 Comm | 0.64808 | 0.64808 | 0.64808 | 0.0 | 1.41 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 1.7 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119760 -409.8109 -409.8109 -33.23235 -333.40908 373.22142 -139.50939 -409.8109 0 1119800 -409.81104 -409.81104 -6.8045738 -19.822981 -9.4052437 8.8145035 -409.81104 0 1119900 -409.81104 -409.81104 1.131366 -0.90330869 2.7416797 1.5557271 -409.81104 0 1120000 -409.81104 -409.81104 0.038003467 -0.35959161 -0.58061702 1.054219 -409.81104 0 1120100 -409.81104 -409.81104 0.9444699 0.72515147 1.5620304 0.54622779 -409.81104 0 1120188 -409.81104 -409.81104 -0.20635295 -0.21520955 -0.26613426 -0.13771503 -409.81104 0 Loop time of 19.7306 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 = -409.810899715 -409.811042424 -409.811042424 Force two-norm initial, final = 0.444088 0.000348067 Force max component initial, final = 0.31723 0.000226157 Final line search alpha, max atom move = 1 0.000226157 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 94.70 Neigh | 0.16725 | 0.16725 | 0.16725 | 0.0 | 0.85 Comm | 0.24206 | 0.24206 | 0.24206 | 0.0 | 1.23 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.00 Other | | 0.6355 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1120188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120188 -409.79048 -409.79048 36.592514 -484.88862 406.98442 187.68174 -409.79048 0 1120200 -409.79068 -409.79068 -7.8501448 -17.686397 -3.9535306 -1.9105069 -409.79068 0 1120300 -409.79071 -409.79071 -2.811644 1.911754 -7.8902119 -2.4564741 -409.79071 0 1120400 -409.79071 -409.79071 -0.90654761 -2.4740151 0.47524715 -0.72087489 -409.79071 0 1120500 -409.79071 -409.79071 -0.38001879 -0.14030349 -0.81126058 -0.18849229 -409.79071 0 1120600 -409.79071 -409.79071 -0.27792523 -0.32905589 -0.14198086 -0.36273893 -409.79071 0 1120659 -409.79071 -409.79071 0.0011316511 -0.00072449143 0.0054640285 -0.0013445839 -409.79071 0 Loop time of 21.6515 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 = -409.790484363 -409.790713434 -409.790713434 Force two-norm initial, final = 0.564306 7.87974e-06 Force max component initial, final = 0.412135 4.64326e-06 Final line search alpha, max atom move = 1 4.64326e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.21 | 20.21 | 20.21 | 0.0 | 93.34 Neigh | 0.37437 | 0.37437 | 0.37437 | 0.0 | 1.73 Comm | 0.2352 | 0.2352 | 0.2352 | 0.0 | 1.09 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.00 Other | | 0.8303 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120659 -409.74015 -409.74015 93.650019 -599.93836 422.17273 458.71569 -409.74015 0 1120700 -409.7409 -409.7409 3.6196102 1.8235589 -4.7973738 13.832645 -409.7409 0 1120800 -409.74093 -409.74093 -0.64475549 -4.2206256 0.71649338 1.5698658 -409.74093 0 1120900 -409.74093 -409.74093 -1.6086677 -2.2123568 -3.2913586 0.67771222 -409.74093 0 1121000 -409.74093 -409.74093 -0.15170583 -1.1157211 0.86128793 -0.20068433 -409.74093 0 1121100 -409.74093 -409.74093 -0.012577466 0.008999851 -0.011498924 -0.035233327 -409.74093 0 1121200 -409.74093 -409.74093 0.011274544 0.018818966 0.033542677 -0.01853801 -409.74093 0 1121300 -409.74093 -409.74093 0.0029451573 -0.00063413704 0.0023728481 0.0070967608 -409.74093 0 1121400 -409.74093 -409.74093 -0.0005981282 -0.0025521846 -0.0014392944 0.0021970944 -409.74093 0 1121401 -409.74093 -409.74093 0.00045722169 0.00043400433 0.00041693517 0.00052072558 -409.74093 0 Loop time of 33.9205 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 = -409.740152558 -409.740934619 -409.740934619 Force two-norm initial, final = 0.747061 9.53871e-07 Force max component initial, final = 0.509936 4.42568e-07 Final line search alpha, max atom move = 1 4.42568e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.8 | 31.8 | 31.8 | 0.0 | 93.75 Neigh | 0.42178 | 0.42178 | 0.42178 | 0.0 | 1.24 Comm | 0.49238 | 0.49238 | 0.49238 | 0.0 | 1.45 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.01 Other | | 1.204 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 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 : 1121401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121401 -409.66913 -409.66913 135.48847 -665.47456 417.20036 654.7396 -409.66913 0 1121500 -409.67055 -409.67055 -0.96274994 -4.7169275 -7.2812992 9.109977 -409.67055 0 1121600 -409.67055 -409.67055 0.93276839 1.8172898 -0.1559455 1.1369609 -409.67055 0 1121700 -409.67055 -409.67055 -1.0344998 -0.67130001 -1.1189336 -1.3132656 -409.67055 0 1121800 -409.67055 -409.67055 0.27372612 -0.12985256 0.40127028 0.54976064 -409.67055 0 1121900 -409.67055 -409.67055 -0.0050461469 0.013025277 -0.0095473971 -0.018616321 -409.67055 0 1122000 -409.67055 -409.67055 -0.0011951739 -0.00065727899 -0.0016539392 -0.0012743034 -409.67055 0 1122100 -409.67055 -409.67055 -2.2335514e-05 -4.7730212e-05 -1.5846427e-05 -3.4299017e-06 -409.67055 0 1122200 -409.67055 -409.67055 9.9755864e-08 -9.902107e-08 2.8349008e-07 1.1479858e-07 -409.67055 0 1122300 -409.67055 -409.67055 -8.0369576e-09 -8.6719001e-11 -1.0904383e-08 -1.311977e-08 -409.67055 0 1122334 -409.67055 -409.67055 -8.4138389e-10 -1.6209133e-10 -7.6787623e-11 -2.2852727e-09 -409.67055 0 Loop time of 42.902 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669132787 -409.670552318 -409.670552318 Force two-norm initial, final = 0.888586 2.71367e-12 Force max component initial, final = 0.565682 1.94235e-12 Final line search alpha, max atom move = 1 1.94235e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.978 | 39.978 | 39.978 | 0.0 | 93.18 Neigh | 0.63218 | 0.63218 | 0.63218 | 0.0 | 1.47 Comm | 0.52179 | 0.52179 | 0.52179 | 0.0 | 1.22 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.05 Other | | 1.747 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122334 -409.58732 -409.58732 154.94592 -681.42984 390.67453 755.59306 -409.58732 0 1122400 -409.58911 -409.58911 4.5308903 -4.6639405 2.7547804 15.501831 -409.58911 0 1122500 -409.58913 -409.58913 0.10568422 7.1513672 -1.2616781 -5.5726365 -409.58913 0 1122600 -409.58914 -409.58914 0.72073781 0.41762098 0.59910629 1.1454862 -409.58914 0 1122700 -409.58914 -409.58914 0.0079400921 -0.59898511 -0.044715333 0.66752072 -409.58914 0 1122775 -409.58914 -409.58914 0.014500415 0.026936728 0.013256612 0.003307905 -409.58914 0 Loop time of 20.3985 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 = -409.58732187 -409.589136522 -409.589136522 Force two-norm initial, final = 0.950816 3.5345e-05 Force max component initial, final = 0.642354 2.29105e-05 Final line search alpha, max atom move = 1 2.29105e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 92.31 Neigh | 0.54048 | 0.54048 | 0.54048 | 0.0 | 2.65 Comm | 0.3319 | 0.3319 | 0.3319 | 0.0 | 1.63 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.01 Other | | 0.6955 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122775 -409.5038 -409.5038 160.10948 -651.88974 350.35613 781.86207 -409.5038 0 1122800 -409.50552 -409.50552 -47.619331 -68.91679 -44.664897 -29.276307 -409.50552 0 1122900 -409.50567 -409.50567 5.0779724 11.519792 1.603627 2.110498 -409.50567 0 1123000 -409.50567 -409.50567 -0.64886883 -0.70000828 -0.91079518 -0.33580304 -409.50567 0 1123100 -409.50567 -409.50567 -0.17459907 -0.75007239 -0.36675279 0.59302798 -409.50567 0 1123200 -409.50567 -409.50567 -0.13538703 -0.02610147 -0.23544662 -0.14461301 -409.50567 0 1123300 -409.50567 -409.50567 0.0010133646 0.0016433042 0.0015219983 -0.00012520879 -409.50567 0 1123400 -409.50567 -409.50567 -5.0430687e-06 -2.5207457e-05 6.5021807e-06 3.5760699e-06 -409.50567 0 1123500 -409.50567 -409.50567 1.8787321e-07 2.3015245e-07 4.7452699e-07 -1.410598e-07 -409.50567 0 1123600 -409.50567 -409.50567 4.6164964e-08 1.8177482e-08 8.9846599e-08 3.0470812e-08 -409.50567 0 1123620 -409.50567 -409.50567 7.8962537e-09 1.4937584e-08 3.575159e-09 5.176018e-09 -409.50567 0 Loop time of 38.6288 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 = -409.503804836 -409.50567174 -409.50567174 Force two-norm initial, final = 0.941144 3.15164e-11 Force max component initial, final = 0.664768 1.27061e-11 Final line search alpha, max atom move = 1 1.27061e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.225 | 36.225 | 36.225 | 0.0 | 93.78 Neigh | 0.50591 | 0.50591 | 0.50591 | 0.0 | 1.31 Comm | 0.52857 | 0.52857 | 0.52857 | 0.0 | 1.37 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.01 Other | | 1.367 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123620 -409.4262 -409.4262 150.94031 -578.2728 300.29319 730.80055 -409.4262 0 1123700 -409.42778 -409.42778 -27.501426 -19.199264 -47.326081 -15.978934 -409.42778 0 1123800 -409.4278 -409.4278 -0.76147473 -0.45236992 -0.11826702 -1.7137873 -409.4278 0 1123900 -409.4278 -409.4278 -1.3891345 -1.5560408 -1.2120268 -1.3993358 -409.4278 0 1124000 -409.4278 -409.4278 -0.26969964 -0.16438527 -0.1677088 -0.47700484 -409.4278 0 1124100 -409.4278 -409.4278 -0.00021966543 -6.8550426e-05 -0.00037082204 -0.00021962381 -409.4278 0 1124141 -409.4278 -409.4278 0.00022011091 -0.0022914407 0.0014637293 0.0014880442 -409.4278 0 Loop time of 24.2349 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 = -409.426198268 -409.427798352 -409.427798352 Force two-norm initial, final = 0.857235 2.64817e-06 Force max component initial, final = 0.621433 1.94928e-06 Final line search alpha, max atom move = 1 1.94928e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.263 | 22.263 | 22.263 | 0.0 | 91.86 Neigh | 0.76695 | 0.76695 | 0.76695 | 0.0 | 3.16 Comm | 0.35912 | 0.35912 | 0.35912 | 0.0 | 1.48 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.00 Other | | 0.8448 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1124141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124141 -409.36042 -409.36042 130.06512 -474.37505 239.94739 624.62303 -409.36042 0 1124200 -409.36154 -409.36154 22.326051 -31.471166 52.654599 45.79472 -409.36154 0 1124300 -409.36157 -409.36157 0.11221057 0.066172177 0.20500329 0.065456251 -409.36157 0 1124400 -409.36157 -409.36157 -0.55887048 -1.1115579 -1.1107193 0.54566571 -409.36157 0 1124500 -409.36157 -409.36157 0.074604861 0.046036355 0.079631731 0.098146498 -409.36157 0 1124600 -409.36157 -409.36157 0.037191808 0.043561645 0.037366139 0.030647641 -409.36157 0 1124700 -409.36157 -409.36157 -0.00048096247 -0.00058824178 -0.00047820134 -0.0003764443 -409.36157 0 1124800 -409.36157 -409.36157 -1.1355518e-06 -3.9335725e-06 -4.8994669e-06 5.4263839e-06 -409.36157 0 1124858 -409.36157 -409.36157 4.2402924e-07 7.811017e-07 1.8778019e-07 3.0320583e-07 -409.36157 0 Loop time of 32.993 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 = -409.360420616 -409.361568324 -409.361568324 Force two-norm initial, final = 0.718796 7.60336e-10 Force max component initial, final = 0.531211 6.645e-10 Final line search alpha, max atom move = 1 6.645e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.542 | 30.542 | 30.542 | 0.0 | 92.57 Neigh | 0.73255 | 0.73255 | 0.73255 | 0.0 | 2.22 Comm | 0.56589 | 0.56589 | 0.56589 | 0.0 | 1.72 Output | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.05 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.00 Other | | 1.134 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1124858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124858 -409.31082 -409.31082 97.462965 -351.73543 173.32262 470.8017 -409.31082 0 1124900 -409.31144 -409.31144 2.3033372 8.2755921 -6.7348493 5.3692686 -409.31144 0 1125000 -409.31147 -409.31147 2.7880092 1.959893 4.3575652 2.0465693 -409.31147 0 1125100 -409.31147 -409.31147 -0.12068477 -0.40194146 0.83428826 -0.79440111 -409.31147 0 1125200 -409.31147 -409.31147 0.067995779 -0.4899011 0.26382801 0.43006043 -409.31147 0 1125300 -409.31147 -409.31147 0.0019493735 0.0019038013 0.0019759047 0.0019684147 -409.31147 0 1125400 -409.31147 -409.31147 2.2261748e-06 -1.3604978e-05 3.884214e-06 1.6399288e-05 -409.31147 0 1125500 -409.31147 -409.31147 -3.8920591e-07 -4.2582639e-07 -6.937886e-07 -4.8002752e-08 -409.31147 0 1125564 -409.31147 -409.31147 9.5633666e-09 -6.037074e-09 -2.6542333e-09 3.7381407e-08 -409.31147 0 Loop time of 32.1854 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 = -409.310821043 -409.311474814 -409.311474814 Force two-norm initial, final = 0.537365 3.60343e-11 Force max component initial, final = 0.400437 3.17924e-11 Final line search alpha, max atom move = 1 3.17924e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.92 | 29.92 | 29.92 | 0.0 | 92.96 Neigh | 0.42511 | 0.42511 | 0.42511 | 0.0 | 1.32 Comm | 0.53702 | 0.53702 | 0.53702 | 0.0 | 1.67 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.00 Other | | 1.302 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125564 -409.28032 -409.28032 59.784264 -213.16699 102.82766 289.69213 -409.28032 0 1125600 -409.28056 -409.28056 1.6737107 1.7752769 5.5899793 -2.344124 -409.28056 0 1125700 -409.28057 -409.28057 2.4056822 0.85016157 0.96590515 5.4009798 -409.28057 0 1125800 -409.28057 -409.28057 -0.0030163016 -0.47152757 -0.31409073 0.7765694 -409.28057 0 1125900 -409.28057 -409.28057 0.010568956 -0.040954753 0.00132141 0.071340211 -409.28057 0 1126000 -409.28057 -409.28057 -0.00077276112 -0.0030163684 -0.0035145323 0.0042126173 -409.28057 0 1126100 -409.28057 -409.28057 -0.00032019411 -0.0013996368 0.00080939556 -0.00037034114 -409.28057 0 1126200 -409.28057 -409.28057 -8.0939522e-05 -1.0873311e-05 -0.00012192338 -0.00011002188 -409.28057 0 1126300 -409.28057 -409.28057 8.6101451e-08 8.0702246e-06 6.3016052e-06 -1.4113526e-05 -409.28057 0 1126400 -409.28057 -409.28057 -7.1847272e-09 -1.0665202e-08 2.2210722e-09 -1.3110051e-08 -409.28057 0 1126438 -409.28057 -409.28057 -3.4966103e-09 6.8795655e-09 -7.3904088e-09 -9.9789878e-09 -409.28057 0 Loop time of 39.6061 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 = -409.280317564 -409.280570232 -409.280570232 Force two-norm initial, final = 0.328464 1.64601e-11 Force max component initial, final = 0.246416 8.48792e-12 Final line search alpha, max atom move = 1 8.48792e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.458 | 37.458 | 37.458 | 0.0 | 94.58 Neigh | 0.25961 | 0.25961 | 0.25961 | 0.0 | 0.66 Comm | 0.41796 | 0.41796 | 0.41796 | 0.0 | 1.06 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.469 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1126438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126438 -409.27053 -409.27053 21.490044 -66.73131 33.609466 97.591975 -409.27053 0 1126500 -409.27056 -409.27056 -7.5990551 -7.7920914 -7.9947718 -7.0103022 -409.27056 0 1126600 -409.27056 -409.27056 -1.3972451 -1.0074568 -3.1732997 -0.010978845 -409.27056 0 1126700 -409.27056 -409.27056 -0.086932994 -0.032539088 0.0033729888 -0.23163288 -409.27056 0 1126800 -409.27056 -409.27056 -0.29418599 -0.21907128 -0.29910554 -0.36438115 -409.27056 0 1126900 -409.27056 -409.27056 0.0039025913 0.0032413483 0.0017035118 0.0067629139 -409.27056 0 1126925 -409.27056 -409.27056 -0.00014636743 0.00051710291 0.0004961937 -0.0014523989 -409.27056 0 Loop time of 21.8853 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 = -409.270527895 -409.270562506 -409.270562506 Force two-norm initial, final = 0.108803 1.58048e-06 Force max component initial, final = 0.0830172 1.23548e-06 Final line search alpha, max atom move = 1 1.23548e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.638 | 20.638 | 20.638 | 0.0 | 94.30 Neigh | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.56 Comm | 0.29118 | 0.29118 | 0.29118 | 0.0 | 1.33 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.00 Other | | 0.8329 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126925 -409.28192 -409.28192 -22.625386 78.850451 -37.86212 -108.86449 -409.28192 0 1127000 -409.28196 -409.28196 -4.9532544 -9.7299808 -5.2827197 0.15293724 -409.28196 0 1127100 -409.28196 -409.28196 -0.20743212 -0.26757744 -0.12260805 -0.23211087 -409.28196 0 1127200 -409.28196 -409.28196 0.0047427037 -0.0098748925 0.029473118 -0.0053701142 -409.28196 0 1127300 -409.28196 -409.28196 0.010294888 0.0094555727 0.0089200164 0.012509073 -409.28196 0 1127400 -409.28196 -409.28196 -1.9137234e-08 4.5517951e-07 -2.1224212e-07 -3.0034909e-07 -409.28196 0 1127444 -409.28196 -409.28196 -4.3112928e-08 -1.1124276e-07 9.478518e-08 -1.1288121e-07 -409.28196 0 Loop time of 23.4635 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 = -409.281916753 -409.281959002 -409.281959002 Force two-norm initial, final = 0.123365 1.57788e-10 Force max component initial, final = 0.0926079 9.60263e-11 Final line search alpha, max atom move = 1 9.60263e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 94.80 Neigh | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.52 Comm | 0.34329 | 0.34329 | 0.34329 | 0.0 | 1.46 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.01 Other | | 0.753 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127444 -409.3139 -409.3139 -58.943265 223.88301 -104.48457 -296.22824 -409.3139 0 1127500 -409.31416 -409.31416 -4.3736599 5.8802414 -5.0326203 -13.968601 -409.31416 0 1127600 -409.31417 -409.31417 -0.21993635 -0.016474596 -0.4353691 -0.20796535 -409.31417 0 1127700 -409.31417 -409.31417 -0.051624692 0.0023687924 -0.085432775 -0.071810094 -409.31417 0 1127800 -409.31417 -409.31417 -0.0041996433 -0.072306492 0.073352787 -0.013645225 -409.31417 0 1127900 -409.31417 -409.31417 -2.2208259e-05 -1.4136429e-05 -0.00013700679 8.4518446e-05 -409.31417 0 1127965 -409.31417 -409.31417 5.85019e-09 -4.9370869e-07 5.1478926e-07 -3.5299959e-09 -409.31417 0 Loop time of 23.8492 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 = -409.313900096 -409.314170916 -409.314170916 Force two-norm initial, final = 0.338632 6.33145e-10 Force max component initial, final = 0.251988 4.37909e-10 Final line search alpha, max atom move = 1 4.37909e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.334 | 22.334 | 22.334 | 0.0 | 93.65 Neigh | 0.36323 | 0.36323 | 0.36323 | 0.0 | 1.52 Comm | 0.34648 | 0.34648 | 0.34648 | 0.0 | 1.45 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.09 Modify | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.09 Other | | 0.7632 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 31 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 : 1127965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127965 -409.3647 -409.3647 -97.476247 352.84941 -173.06776 -472.2104 -409.3647 0 1128000 -409.36532 -409.36532 11.449421 11.844314 5.9220654 16.581883 -409.36532 0 1128100 -409.36537 -409.36537 -0.72334676 -1.3274082 -1.053471 0.21083885 -409.36537 0 1128200 -409.36537 -409.36537 0.03673799 -0.37121933 -0.99638308 1.4778164 -409.36537 0 1128300 -409.36537 -409.36537 0.10336208 0.067884594 0.1378024 0.10439925 -409.36537 0 1128400 -409.36537 -409.36537 2.4894579e-05 -0.00038626738 -0.00052555501 0.00098650613 -409.36537 0 1128437 -409.36537 -409.36537 -0.001032339 -0.0011608146 -0.0010576944 -0.00087850793 -409.36537 0 Loop time of 21.6659 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.364699312 -409.3653722 -409.3653722 Force two-norm initial, final = 0.538748 1.53461e-06 Force max component initial, final = 0.401668 9.87166e-07 Final line search alpha, max atom move = 1 9.87166e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 92.53 Neigh | 0.478 | 0.478 | 0.478 | 0.0 | 2.21 Comm | 0.44009 | 0.44009 | 0.44009 | 0.0 | 2.03 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.00 Other | | 0.6996 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1128437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128437 -409.43131 -409.43131 -125.18565 471.07074 -235.31302 -611.31467 -409.43131 0 1128500 -409.43242 -409.43242 -26.975767 -57.072733 -43.018991 19.164423 -409.43242 0 1128600 -409.43246 -409.43246 -0.61953563 -0.6603033 -0.58421924 -0.61408435 -409.43246 0 1128700 -409.43246 -409.43246 -0.00035808912 -0.24818671 0.024654885 0.22245756 -409.43246 0 1128800 -409.43246 -409.43246 0.015094899 0.11839368 -0.065005558 -0.0081034208 -409.43246 0 1128900 -409.43246 -409.43246 0.0018188076 0.00094897203 0.0020398888 0.002467562 -409.43246 0 1129000 -409.43246 -409.43246 -5.3456794e-08 2.4988682e-06 -1.2191184e-06 -1.4401202e-06 -409.43246 0 1129100 -409.43246 -409.43246 -1.2601204e-08 -1.7948431e-08 -4.1307882e-09 -1.5724393e-08 -409.43246 0 1129163 -409.43246 -409.43246 -1.8230169e-08 -8.0552095e-09 -3.0731583e-08 -1.5903715e-08 -409.43246 0 Loop time of 33.4008 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 = -409.431307122 -409.432455942 -409.432455942 Force two-norm initial, final = 0.707025 3.06247e-11 Force max component initial, final = 0.519948 2.61389e-11 Final line search alpha, max atom move = 1 2.61389e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.186 | 31.186 | 31.186 | 0.0 | 93.37 Neigh | 0.75837 | 0.75837 | 0.75837 | 0.0 | 2.27 Comm | 0.42392 | 0.42392 | 0.42392 | 0.0 | 1.27 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0016482 | 0.0016482 | 0.0016482 | 0.0 | 0.00 Other | | 1.031 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129163 -409.50926 -409.50926 -148.33369 561.34071 -294.09125 -712.25054 -409.50926 0 1129200 -409.51074 -409.51074 2.6718555 9.0910024 8.3455201 -9.4209561 -409.51074 0 1129300 -409.51084 -409.51084 -2.2252054 -6.6180167 0.5206779 -0.57827741 -409.51084 0 1129400 -409.51085 -409.51085 1.4080899 2.8755422 0.81598832 0.53273928 -409.51085 0 1129500 -409.51085 -409.51085 -0.13476925 -0.024278479 -1.1169984 0.7369691 -409.51085 0 1129600 -409.51085 -409.51085 -0.38403178 -0.2363505 -0.58456245 -0.33118239 -409.51085 0 1129700 -409.51085 -409.51085 -0.00041403045 0.0075286787 -0.0086325804 -0.00013818968 -409.51085 0 1129800 -409.51085 -409.51085 -5.2276686e-06 -0.00029898773 0.0004109781 -0.00012767338 -409.51085 0 1129900 -409.51085 -409.51085 -1.6665306e-08 1.3776583e-06 1.3915203e-06 -2.8191746e-06 -409.51085 0 1130000 -409.51085 -409.51085 1.5533209e-08 4.9337436e-08 2.9999919e-08 -3.2737728e-08 -409.51085 0 1130100 -409.51085 -409.51085 4.2782784e-10 -4.6899995e-10 -3.8568919e-10 2.1381727e-09 -409.51085 0 1130104 -409.51085 -409.51085 8.8019398e-10 1.1554679e-09 1.9814725e-09 -4.9635843e-10 -409.51085 0 Loop time of 42.9972 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.509264974 -409.510846245 -409.510846245 Force two-norm initial, final = 0.834574 2.88137e-12 Force max component initial, final = 0.605733 1.6852e-12 Final line search alpha, max atom move = 1 1.6852e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.988 | 39.988 | 39.988 | 0.0 | 93.00 Neigh | 0.78689 | 0.78689 | 0.78689 | 0.0 | 1.83 Comm | 0.52827 | 0.52827 | 0.52827 | 0.0 | 1.23 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.05 Other | | 1.671 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1130104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130104 -409.59256 -409.59256 -154.28881 631.57757 -342.08673 -752.35727 -409.59256 0 1130200 -409.59435 -409.59435 2.2989638 -5.0803362 0.2507245 11.726503 -409.59435 0 1130300 -409.59437 -409.59437 -2.7246872 -1.5578855 -3.1759045 -3.4402716 -409.59437 0 1130400 -409.59437 -409.59437 -0.72847158 0.32222024 -0.41572792 -2.091907 -409.59437 0 1130500 -409.59437 -409.59437 -0.012533149 0.029961654 0.01233514 -0.07989624 -409.59437 0 1130544 -409.59437 -409.59437 -0.035151816 -0.041594183 0.028411313 -0.092272577 -409.59437 0 Loop time of 20.5882 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 = -409.592556411 -409.594371099 -409.594371099 Force two-norm initial, final = 0.909089 0.00013543 Force max component initial, final = 0.639761 7.84733e-05 Final line search alpha, max atom move = 1 7.84733e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.73 | 18.73 | 18.73 | 0.0 | 90.97 Neigh | 0.72677 | 0.72677 | 0.72677 | 0.0 | 3.53 Comm | 0.32561 | 0.32561 | 0.32561 | 0.0 | 1.58 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.00 Other | | 0.8048 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1130544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130544 -409.67352 -409.67352 -150.11194 657.53168 -381.88876 -725.97875 -409.67352 0 1130600 -409.67517 -409.67517 -2.8476572 -22.536957 -30.714555 44.708541 -409.67517 0 1130700 -409.67526 -409.67526 2.2856174 1.1629312 1.8200915 3.8738294 -409.67526 0 1130800 -409.67526 -409.67526 -0.57695815 0.32995537 -1.0990834 -0.96174646 -409.67526 0 1130900 -409.67526 -409.67526 -0.026279304 -0.40271034 0.44238212 -0.11850969 -409.67526 0 1131000 -409.67526 -409.67526 0.00080774912 -0.0038969966 0.020519655 -0.014199412 -409.67526 0 1131100 -409.67526 -409.67526 0.0057305827 0.01482919 -0.017757096 0.020119654 -409.67526 0 1131200 -409.67526 -409.67526 0.010440726 0.013821738 0.010540329 0.0069601122 -409.67526 0 1131300 -409.67526 -409.67526 -0.00049715838 -0.00057267209 -0.00038005025 -0.0005387528 -409.67526 0 1131400 -409.67526 -409.67526 2.7027525e-08 1.1525381e-08 4.0549613e-08 2.9007581e-08 -409.67526 0 1131409 -409.67526 -409.67526 -2.3957187e-08 -2.2427817e-07 1.4214897e-07 1.0257643e-08 -409.67526 0 Loop time of 39.4596 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 = -409.673518459 -409.67526065 -409.67526065 Force two-norm initial, final = 0.916673 2.27234e-10 Force max component initial, final = 0.617251 1.90599e-10 Final line search alpha, max atom move = 1 1.90599e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.911 | 36.911 | 36.911 | 0.0 | 93.54 Neigh | 0.63523 | 0.63523 | 0.63523 | 0.0 | 1.61 Comm | 0.48173 | 0.48173 | 0.48173 | 0.0 | 1.22 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.00 Other | | 1.429 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1131409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131409 -409.74312 -409.74312 -129.18531 640.62435 -406.14916 -622.03112 -409.74312 0 1131500 -409.74443 -409.74443 -11.979244 -8.0725309 -22.98353 -4.8816721 -409.74443 0 1131600 -409.74445 -409.74445 -4.3927939 -4.4978813 -10.572524 1.8920239 -409.74445 0 1131700 -409.74445 -409.74445 -1.2232929 2.2054104 -3.7038249 -2.1714642 -409.74445 0 1131800 -409.74446 -409.74446 -0.34517042 -0.42414855 -0.21864128 -0.39272144 -409.74446 0 1131900 -409.74446 -409.74446 -0.00097630292 0.0045231103 -0.0079623686 0.00051034947 -409.74446 0 1132000 -409.74446 -409.74446 -5.8529105e-05 1.272609e-05 -9.8120886e-05 -9.0192519e-05 -409.74446 0 1132075 -409.74446 -409.74446 1.7472647e-06 1.9585165e-06 1.0077142e-06 2.2755632e-06 -409.74446 0 Loop time of 30.7633 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 = -409.743117902 -409.744455431 -409.744455431 Force two-norm initial, final = 0.852046 2.71062e-09 Force max component initial, final = 0.544613 1.93475e-09 Final line search alpha, max atom move = 1 1.93475e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.382 | 28.382 | 28.382 | 0.0 | 92.26 Neigh | 0.62808 | 0.62808 | 0.62808 | 0.0 | 2.04 Comm | 0.56742 | 0.56742 | 0.56742 | 0.0 | 1.84 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.062728 | 0.062728 | 0.062728 | 0.0 | 0.20 Other | | 1.123 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132075 -409.79164 -409.79164 -91.027738 572.97148 -412.59818 -433.45651 -409.79164 0 1132100 -409.7923 -409.7923 -9.8861977 -9.2430993 -6.3340531 -14.08144 -409.7923 0 1132200 -409.79236 -409.79236 0.61795847 0.063994035 7.021313 -5.2314316 -409.79236 0 1132300 -409.79236 -409.79236 0.054268536 0.66937824 -0.51680215 0.010229517 -409.79236 0 1132400 -409.79236 -409.79236 0.091000669 0.32235657 0.22333214 -0.2726867 -409.79236 0 1132500 -409.79236 -409.79236 -0.080726332 0.091319427 -0.25890233 -0.074596091 -409.79236 0 1132600 -409.79236 -409.79236 -0.00025858688 0.01058312 0.0058282967 -0.017187178 -409.79236 0 1132697 -409.79236 -409.79236 0.0094552379 -0.011936137 0.043889351 -0.0035875008 -409.79236 0 Loop time of 28.6572 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 = -409.791639963 -409.792358465 -409.792358465 Force two-norm initial, final = 0.714914 3.94358e-05 Force max component initial, final = 0.487049 3.7314e-05 Final line search alpha, max atom move = 1 3.7314e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.492 | 26.492 | 26.492 | 0.0 | 92.45 Neigh | 0.60084 | 0.60084 | 0.60084 | 0.0 | 2.10 Comm | 0.44442 | 0.44442 | 0.44442 | 0.0 | 1.55 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.00 Other | | 1.118 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1132697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132697 -409.81003 -409.81003 -32.095647 467.0025 -400.29603 -162.9934 -409.81003 0 1132700 -409.81013 -409.81013 21.747497 16.729304 128.94631 -80.433122 -409.81013 0 1132800 -409.81022 -409.81022 -1.058179 1.3962985 0.15315528 -4.7239909 -409.81022 0 1132900 -409.81022 -409.81022 0.19178357 -0.40119883 -0.25466071 1.2312102 -409.81022 0 1133000 -409.81023 -409.81023 -0.0082824886 -0.044432131 -0.018807105 0.03839177 -409.81023 0 1133100 -409.81023 -409.81023 0.0045075129 -0.0012980279 0.0021622568 0.01265831 -409.81023 0 1133200 -409.81023 -409.81023 5.0388201e-06 3.4036286e-05 -3.6341278e-05 1.7421453e-05 -409.81023 0 1133300 -409.81023 -409.81023 4.0657803e-08 9.538951e-08 -2.3555041e-08 5.013894e-08 -409.81023 0 1133370 -409.81023 -409.81023 1.0811296e-09 1.2868223e-09 4.6230564e-09 -2.6664899e-09 -409.81023 0 Loop time of 30.527 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810025849 -409.810225022 -409.810225022 Force two-norm initial, final = 0.543369 1.31986e-11 Force max component initial, final = 0.396943 3.9303e-12 Final line search alpha, max atom move = 1 3.9303e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.727 | 28.727 | 28.727 | 0.0 | 94.10 Neigh | 0.28448 | 0.28448 | 0.28448 | 0.0 | 0.93 Comm | 0.42609 | 0.42609 | 0.42609 | 0.0 | 1.40 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.00 Other | | 1.088 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1133370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133370 -409.79164 -409.79164 36.256187 318.70019 -372.07576 162.14412 -409.79164 0 1133400 -409.7918 -409.7918 -4.020785 -6.8607449 -0.40892939 -4.7926808 -409.7918 0 1133500 -409.79181 -409.79181 1.1262046 -1.7640572 -0.96388539 6.1065563 -409.79181 0 1133600 -409.79181 -409.79181 -2.644076 -4.6240789 -3.4790052 0.17085601 -409.79181 0 1133700 -409.79181 -409.79181 -0.51400938 -1.2742927 0.16546958 -0.43320504 -409.79181 0 1133800 -409.79181 -409.79181 0.090578251 0.17510556 0.12020809 -0.023578895 -409.79181 0 1133900 -409.79181 -409.79181 -0.027846408 -0.022338458 -0.032280861 -0.028919905 -409.79181 0 1134000 -409.79181 -409.79181 0.0034928113 0.0028344258 0.0044381971 0.003205811 -409.79181 0 1134100 -409.79181 -409.79181 -0.0035036379 -0.0044733937 -0.00096160934 -0.0050759107 -409.79181 0 1134200 -409.79181 -409.79181 -2.0822391e-07 -2.4486377e-07 -1.9557843e-07 -1.8422953e-07 -409.79181 0 1134234 -409.79181 -409.79181 6.3440061e-09 -4.8330395e-08 6.7911648e-09 6.0571249e-08 -409.79181 0 Loop time of 39.2645 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791644116 -409.791808579 -409.791808579 Force two-norm initial, final = 0.441926 7.1516e-11 Force max component initial, final = 0.316249 5.14817e-11 Final line search alpha, max atom move = 1 5.14817e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.964 | 36.964 | 36.964 | 0.0 | 94.14 Neigh | 0.23874 | 0.23874 | 0.23874 | 0.0 | 0.61 Comm | 0.49822 | 0.49822 | 0.49822 | 0.0 | 1.27 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.01 Other | | 1.561 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1134234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134234 -409.734 -409.734 109.13639 139.0194 -327.66324 516.05301 -409.734 0 1134300 -409.73485 -409.73485 -15.303826 -10.895361 -21.840192 -13.175925 -409.73485 0 1134400 -409.73487 -409.73487 0.53971385 -3.2996352 1.8676408 3.051136 -409.73487 0 1134500 -409.73487 -409.73487 0.0031861011 0.13856117 -0.09504317 -0.033959699 -409.73487 0 1134565 -409.73487 -409.73487 0.028899137 0.065630945 0.0044099139 0.016656551 -409.73487 0 Loop time of 15.6391 on 1 procs for 331 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 = -409.734004714 -409.734867402 -409.734867402 Force two-norm initial, final = 0.553417 6.59862e-05 Force max component initial, final = 0.438636 5.57867e-05 Final line search alpha, max atom move = 1 5.57867e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.378 | 14.378 | 14.378 | 0.0 | 91.94 Neigh | 0.49184 | 0.49184 | 0.49184 | 0.0 | 3.14 Comm | 0.33289 | 0.33289 | 0.33289 | 0.0 | 2.13 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Other | | 0.435 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134565 -409.63945 -409.63945 179.13378 -52.705309 -273.01436 863.12102 -409.63945 0 1134600 -409.64157 -409.64157 -181.55015 -218.3645 -143.03414 -183.25181 -409.64157 0 1134700 -409.64168 -409.64168 -7.2362914 -8.5460177 -5.1904279 -7.9724285 -409.64168 0 1134800 -409.64169 -409.64169 0.020430342 2.2988419 9.5953648 -11.832916 -409.64169 0 1134900 -409.64169 -409.64169 0.52697339 0.9280086 -0.01542199 0.66833356 -409.64169 0 1135000 -409.64169 -409.64169 0.091289406 0.075168095 0.10856428 0.090135846 -409.64169 0 1135100 -409.64169 -409.64169 0.012163359 -0.0012976294 0.03486575 0.0029219555 -409.64169 0 1135200 -409.64169 -409.64169 0.010004251 0.0089963244 0.0035275526 0.017488876 -409.64169 0 1135300 -409.64169 -409.64169 -7.5310157e-05 -0.00012187254 1.8799136e-06 -0.00010593784 -409.64169 0 1135400 -409.64169 -409.64169 7.1936718e-08 5.3928687e-07 1.5291725e-07 -4.7639396e-07 -409.64169 0 1135474 -409.64169 -409.64169 -1.9613924e-08 -3.7538959e-08 -1.4814715e-08 -6.4880994e-09 -409.64169 0 Loop time of 43.6572 on 1 procs for 909 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 = -409.639446158 -409.64169497 -409.64169497 Force two-norm initial, final = 0.808844 3.70644e-11 Force max component initial, final = 0.733699 3.19165e-11 Final line search alpha, max atom move = 1 3.19165e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.678 | 40.678 | 40.678 | 0.0 | 93.18 Neigh | 0.71472 | 0.71472 | 0.71472 | 0.0 | 1.64 Comm | 0.60925 | 0.60925 | 0.60925 | 0.0 | 1.40 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.038869 | 0.038869 | 0.038869 | 0.0 | 0.09 Other | | 1.616 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1135474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135474 -409.51476 -409.51476 236.92402 -228.75744 -214.3167 1153.8462 -409.51476 0 1135500 -409.51821 -409.51821 -3.7231666 -12.107423 0.077427428 0.86049632 -409.51821 0 1135600 -409.51866 -409.51866 0.13439818 7.7233093 6.0356766 -13.355791 -409.51866 0 1135700 -409.51866 -409.51866 -0.42866871 0.82083381 -1.7390397 -0.36780026 -409.51866 0 1135800 -409.51866 -409.51866 0.20150146 -0.95196054 0.69119689 0.86526804 -409.51866 0 1135900 -409.51866 -409.51866 -0.6701933 -0.035269005 -0.48138099 -1.4939299 -409.51866 0 1136000 -409.51866 -409.51866 0.0086812917 0.014188896 0.0077716379 0.0040833417 -409.51866 0 1136100 -409.51866 -409.51866 0.00036202157 0.00055470311 0.00029449471 0.00023686689 -409.51866 0 1136200 -409.51866 -409.51866 1.9176951e-07 7.6121384e-06 -1.4534675e-05 7.4978449e-06 -409.51866 0 1136262 -409.51866 -409.51866 2.4710114e-08 2.3320929e-08 3.7454065e-08 1.3355349e-08 -409.51866 0 Loop time of 38.4086 on 1 procs for 788 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 = -409.514759512 -409.518663528 -409.518663528 Force two-norm initial, final = 1.06771 4.64108e-11 Force max component initial, final = 0.980969 3.18497e-11 Final line search alpha, max atom move = 1 3.18497e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.685 | 35.685 | 35.685 | 0.0 | 92.91 Neigh | 0.84908 | 0.84908 | 0.84908 | 0.0 | 2.21 Comm | 0.54525 | 0.54525 | 0.54525 | 0.0 | 1.42 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 0.01 Other | | 1.327 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1136262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136262 -409.36923 -409.36923 282.49507 -375.23815 -158.35844 1381.0818 -409.36923 0 1136300 -409.37429 -409.37429 -16.789705 -53.363274 10.534486 -7.540327 -409.37429 0 1136400 -409.37461 -409.37461 -3.1143583 0.96013924 -0.98688853 -9.3163256 -409.37461 0 1136500 -409.37461 -409.37461 -0.56261695 -0.70774787 -1.174811 0.19470805 -409.37461 0 1136600 -409.37461 -409.37461 -0.2954951 -0.137256 -0.20956679 -0.5396625 -409.37461 0 1136700 -409.37461 -409.37461 0.012599873 0.018452916 0.0083573299 0.010989372 -409.37461 0 1136800 -409.37461 -409.37461 3.9819996e-06 -7.2497044e-05 6.744447e-05 1.6998573e-05 -409.37461 0 Loop time of 26.5814 on 1 procs for 538 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 = -409.369230258 -409.37461214 -409.37461214 Force two-norm initial, final = 1.28381 9.45617e-08 Force max component initial, final = 1.17438 6.16745e-08 Final line search alpha, max atom move = 1 6.16745e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.129 | 24.129 | 24.129 | 0.0 | 90.78 Neigh | 0.90692 | 0.90692 | 0.90692 | 0.0 | 3.41 Comm | 0.52948 | 0.52948 | 0.52948 | 0.0 | 1.99 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.00 Other | | 1.014 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136800 -409.21305 -409.21305 305.41063 -483.68321 -112.25549 1512.1706 -409.21305 0 1136900 -409.21927 -409.21927 -7.0675489 -12.64167 -4.8862067 -3.6747696 -409.21927 0 1137000 -409.21931 -409.21931 -0.073831749 -1.2596781 -1.6779804 2.7161632 -409.21931 0 1137100 -409.21931 -409.21931 2.6951137 2.3839441 3.5535573 2.1478397 -409.21931 0 1137200 -409.21931 -409.21931 0.017727996 0.016061877 0.012424121 0.024697989 -409.21931 0 1137300 -409.21931 -409.21931 -6.7327495e-05 -5.8216429e-05 -6.9405688e-05 -7.4360369e-05 -409.21931 0 1137303 -409.21931 -409.21931 -3.1384721e-05 2.6765718e-05 -7.9328706e-05 -4.1591176e-05 -409.21931 0 Loop time of 24.3398 on 1 procs for 503 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 = -409.213046675 -409.219312567 -409.219312567 Force two-norm initial, final = 1.41718 8.03464e-08 Force max component initial, final = 1.28614 6.74854e-08 Final line search alpha, max atom move = 1 6.74854e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.753 | 21.753 | 21.753 | 0.0 | 89.37 Neigh | 1.4433 | 1.4433 | 1.4433 | 0.0 | 5.93 Comm | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.83 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 0.9393 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 119 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 : 1137303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137303 -409.0556 -409.0556 311.88587 -544.83571 -73.151024 1553.6443 -409.0556 0 1137400 -409.06203 -409.06203 -7.1705465 -15.885969 2.9305968 -8.5562675 -409.06203 0 1137500 -409.06204 -409.06204 -0.88930789 -2.3801817 -1.4177735 1.1300315 -409.06204 0 1137600 -409.06204 -409.06204 -0.71769936 0.0007543442 0.32861831 -2.4824707 -409.06204 0 1137700 -409.06204 -409.06204 -0.015718711 -0.010524281 -0.032102715 -0.0045291368 -409.06204 0 1137800 -409.06204 -409.06204 0.004202846 0.0049587464 0.0031534781 0.0044963133 -409.06204 0 1137900 -409.06204 -409.06204 1.9000396e-05 -0.00044945483 0.00079808416 -0.00029162814 -409.06204 0 1137921 -409.06204 -409.06204 -0.00013284129 -0.00016421122 -0.00018874674 -4.5565907e-05 -409.06204 0 Loop time of 28.6818 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.055601079 -409.0620364 -409.0620364 Force two-norm initial, final = 1.46565 3.26491e-07 Force max component initial, final = 1.32176 1.60608e-07 Final line search alpha, max atom move = 1 1.60608e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 91.36 Neigh | 0.82197 | 0.82197 | 0.82197 | 0.0 | 2.87 Comm | 0.43486 | 0.43486 | 0.43486 | 0.0 | 1.52 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.00 Other | | 1.22 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1137921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137921 -409.11647 -409.11647 -103.98799 8.4161609 200.33297 -520.71309 -409.11647 0 1138000 -409.1172 -409.1172 -2.3707016 13.603708 3.6435318 -24.359345 -409.1172 0 1138100 -409.11723 -409.11723 1.0576746 0.42048517 3.1083439 -0.35580519 -409.11723 0 1138200 -409.11723 -409.11723 0.52280034 0.30057563 1.3972442 -0.12941877 -409.11723 0 1138300 -409.11723 -409.11723 0.65506244 0.36971259 -0.44845639 2.0439311 -409.11723 0 1138400 -409.11723 -409.11723 0.073848517 0.07309963 -0.07000804 0.21845396 -409.11723 0 1138500 -409.11723 -409.11723 0.023414277 0.015172128 0.010366687 0.044704017 -409.11723 0 1138600 -409.11723 -409.11723 0.00044241787 -0.0004002438 0.0012274252 0.00050007223 -409.11723 0 1138700 -409.11723 -409.11723 6.9325057e-09 7.2354905e-08 -2.7371777e-08 -2.4185611e-08 -409.11723 0 1138800 -409.11723 -409.11723 6.9172151e-09 6.4830819e-08 -2.4852513e-08 -1.9226661e-08 -409.11723 0 1138900 -409.11723 -409.11723 -5.53259e-09 -1.2321093e-08 -7.7108278e-09 3.4341506e-09 -409.11723 0 1138922 -409.11723 -409.11723 -9.4692371e-09 -1.2217083e-08 -9.6948584e-10 -1.5221142e-08 -409.11723 0 Loop time of 45.8819 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.116467645 -409.117227773 -409.117227773 Force two-norm initial, final = 0.495725 1.83264e-11 Force max component initial, final = 0.443113 1.29537e-11 Final line search alpha, max atom move = 1 1.29537e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.467 | 42.467 | 42.467 | 0.0 | 92.56 Neigh | 1.0287 | 1.0287 | 1.0287 | 0.0 | 2.24 Comm | 0.54893 | 0.54893 | 0.54893 | 0.0 | 1.20 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.018658 | 0.018658 | 0.018658 | 0.0 | 0.04 Other | | 1.818 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1138922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138922 -408.96569 -408.96569 289.18279 -574.39201 -9.5050175 1451.4454 -408.96569 0 1139000 -408.97117 -408.97117 13.152084 40.185747 -18.748812 18.019317 -408.97117 0 1139100 -408.97124 -408.97124 -0.47093771 -1.4360467 -0.42545431 0.44868787 -408.97124 0 1139200 -408.97125 -408.97125 0.22569062 0.30220742 -0.050635134 0.42549958 -408.97125 0 1139300 -408.97125 -408.97125 0.073087931 0.050298947 0.14670543 0.022259415 -408.97125 0 1139400 -408.97125 -408.97125 -0.0001129016 -0.00029308902 0.0012367948 -0.0012824106 -408.97125 0 1139500 -408.97125 -408.97125 1.3810187e-06 -1.4778764e-05 1.0656073e-05 8.2657463e-06 -408.97125 0 1139600 -408.97125 -408.97125 4.0617194e-07 -2.4604256e-06 2.7916799e-06 8.8726155e-07 -408.97125 0 1139700 -408.97125 -408.97125 2.3094987e-08 4.0957026e-08 3.0771463e-08 -2.4435289e-09 -408.97125 0 1139760 -408.97125 -408.97125 6.7466039e-09 5.5982504e-09 -2.1893361e-09 1.6830897e-08 -408.97125 0 Loop time of 38.4796 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 = -408.965694033 -408.971246573 -408.971246573 Force two-norm initial, final = 1.38621 1.94422e-11 Force max component initial, final = 1.23502 1.43188e-11 Final line search alpha, max atom move = 1 1.43188e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.639 | 35.639 | 35.639 | 0.0 | 92.62 Neigh | 0.80143 | 0.80143 | 0.80143 | 0.0 | 2.08 Comm | 0.43174 | 0.43174 | 0.43174 | 0.0 | 1.12 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0018396 | 0.0018396 | 0.0018396 | 0.0 | 0.00 Other | | 1.605 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139760 -408.8316 -408.8316 266.79949 -555.98988 4.0108342 1352.3775 -408.8316 0 1139800 -408.83607 -408.83607 80.689748 118.51365 92.330856 31.224736 -408.83607 0 1139900 -408.83633 -408.83633 -3.9770314 -6.7570097 1.5311669 -6.7052513 -408.83633 0 1140000 -408.83634 -408.83634 0.74992245 1.2847689 0.52999805 0.43500042 -408.83634 0 1140100 -408.83634 -408.83634 -0.27055129 -1.2842562 0.027428039 0.44517426 -408.83634 0 1140200 -408.83634 -408.83634 0.016583563 0.0069119344 0.039750524 0.0030882293 -408.83634 0 1140300 -408.83634 -408.83634 -0.00012118237 -8.0662004e-05 -0.0010503651 0.00076747999 -408.83634 0 1140400 -408.83634 -408.83634 -3.4779281e-06 0.0001115873 -6.6384661e-05 -5.5636426e-05 -408.83634 0 1140500 -408.83634 -408.83634 -1.4941153e-08 1.1564157e-07 1.0195185e-07 -2.6241688e-07 -408.83634 0 1140600 -408.83634 -408.83634 -2.5125516e-09 -3.0112563e-09 -3.2790995e-09 -1.2472991e-09 -408.83634 0 1140603 -408.83634 -408.83634 2.7846149e-09 2.6372859e-10 5.2539385e-09 2.8361776e-09 -408.83634 0 Loop time of 38.7094 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 = -408.831600735 -408.836337004 -408.836337004 Force two-norm initial, final = 1.29752 6.04252e-12 Force max component initial, final = 1.15102 4.47238e-12 Final line search alpha, max atom move = 1 4.47238e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.876 | 35.876 | 35.876 | 0.0 | 92.68 Neigh | 0.96554 | 0.96554 | 0.96554 | 0.0 | 2.49 Comm | 0.61029 | 0.61029 | 0.61029 | 0.0 | 1.58 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.06 Other | | 1.234 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140603 -408.71406 -408.71406 238.83071 -501.72565 15.650171 1202.5676 -408.71406 0 1140700 -408.7177 -408.7177 -0.98483674 -1.3587084 7.3684118 -8.9642136 -408.7177 0 1140800 -408.71772 -408.71772 0.72262483 -1.4877895 -1.0440838 4.6997478 -408.71772 0 1140900 -408.71772 -408.71772 1.7475652 1.233741 2.2343855 1.774569 -408.71772 0 1141000 -408.71772 -408.71772 -0.25570883 -0.44674052 -0.11808567 -0.20230029 -408.71772 0 1141100 -408.71772 -408.71772 -0.20473287 -0.45773453 -0.0078042807 -0.1486598 -408.71772 0 1141200 -408.71772 -408.71772 -0.035541869 -0.088419072 0.0017039914 -0.019910525 -408.71772 0 1141300 -408.71772 -408.71772 -0.0036543216 -0.011175492 -1.9285588e-05 0.0002318126 -408.71772 0 1141304 -408.71772 -408.71772 -0.003161318 -0.0066463337 -0.0020299594 -0.00080766096 -408.71772 0 Loop time of 32.6175 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.714059825 -408.717724508 -408.717724508 Force two-norm initial, final = 1.15544 9.80977e-06 Force max component initial, final = 1.02377 5.66053e-06 Final line search alpha, max atom move = 1 5.66053e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.809 | 29.809 | 29.809 | 0.0 | 91.39 Neigh | 1.1331 | 1.1331 | 1.1331 | 0.0 | 3.47 Comm | 0.31621 | 0.31621 | 0.31621 | 0.0 | 0.97 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.00 Other | | 1.357 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 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 : 1141304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141304 -408.61673 -408.61673 197.66394 -426.80789 17.867402 1001.9323 -408.61673 0 1141400 -408.61925 -408.61925 -6.708588 -3.2529008 -7.7344005 -9.1384626 -408.61925 0 1141500 -408.61926 -408.61926 0.87227182 5.1920135 4.9860056 -7.5612036 -408.61926 0 1141600 -408.61926 -408.61926 0.014545134 -0.11853933 0.13208103 0.030093711 -408.61926 0 1141700 -408.61926 -408.61926 -0.024609191 -0.021116105 -0.026279072 -0.026432395 -408.61926 0 1141800 -408.61926 -408.61926 -0.00019878325 -9.6970596e-05 -0.00032657408 -0.00017280508 -408.61926 0 1141900 -408.61926 -408.61926 -6.981274e-07 -5.5115987e-07 -6.4945538e-07 -8.9376695e-07 -408.61926 0 1142000 -408.61926 -408.61926 -5.7353402e-08 -7.6824796e-08 -3.9336274e-08 -5.5899136e-08 -408.61926 0 1142100 -408.61926 -408.61926 -1.2329365e-09 -2.7959018e-09 -1.9695257e-09 1.066618e-09 -408.61926 0 1142177 -408.61926 -408.61926 -2.9394248e-09 -2.3130395e-09 -4.1529084e-09 -2.3523264e-09 -408.61926 0 Loop time of 39.9565 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 = -408.61673438 -408.619256666 -408.619256666 Force two-norm initial, final = 0.965344 4.93792e-12 Force max component initial, final = 0.85315 3.53664e-12 Final line search alpha, max atom move = 1 3.53664e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.371 | 37.371 | 37.371 | 0.0 | 93.53 Neigh | 0.62441 | 0.62441 | 0.62441 | 0.0 | 1.56 Comm | 0.46702 | 0.46702 | 0.46702 | 0.0 | 1.17 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0020235 | 0.0020235 | 0.0020235 | 0.0 | 0.01 Other | | 1.492 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 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 : 1142177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142177 -408.54218 -408.54218 151.59648 -331.40204 17.887617 768.30387 -408.54218 0 1142200 -408.54354 -408.54354 -2.2537076 2.6964661 16.567538 -26.025127 -408.54354 0 1142300 -408.54367 -408.54367 1.6098866 2.9873987 5.5446004 -3.7023391 -408.54367 0 1142400 -408.54367 -408.54367 -0.025559877 2.1343552 -1.2500942 -0.96094061 -408.54367 0 1142500 -408.54367 -408.54367 -0.32657137 -0.067304697 -0.4258113 -0.4865981 -408.54367 0 1142600 -408.54367 -408.54367 0.00014187965 0.00014128583 0.00010880828 0.00017554484 -408.54367 0 1142697 -408.54367 -408.54367 -3.5574502e-08 -4.457922e-08 -1.8105861e-08 -4.4038423e-08 -408.54367 0 Loop time of 23.9656 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 = -408.542182645 -408.543669341 -408.543669341 Force two-norm initial, final = 0.741748 2.24312e-10 Force max component initial, final = 0.654337 5.32743e-11 Final line search alpha, max atom move = 1 5.32743e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.017 | 22.017 | 22.017 | 0.0 | 91.87 Neigh | 0.65754 | 0.65754 | 0.65754 | 0.0 | 2.74 Comm | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.34 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.017414 | 0.017414 | 0.017414 | 0.0 | 0.07 Other | | 0.9534 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142697 -408.49212 -408.49212 105.27916 -221.3734 15.438948 521.77193 -408.49212 0 1142700 -408.49232 -408.49232 -111.92089 101.42568 -617.92734 180.73899 -408.49232 0 1142800 -408.4928 -408.4928 -8.38266 -0.65904105 -12.601578 -11.887361 -408.4928 0 1142900 -408.4928 -408.4928 -1.0216253 -2.7373505 -1.3983395 1.0708139 -408.4928 0 1143000 -408.4928 -408.4928 -0.055174897 -0.24099571 0.3320222 -0.25655118 -408.4928 0 1143100 -408.4928 -408.4928 0.004993156 -0.0022810943 0.014578934 0.0026816282 -408.4928 0 1143200 -408.4928 -408.4928 -0.00015075209 -0.00014460021 -8.1976877e-05 -0.00022567918 -408.4928 0 1143300 -408.4928 -408.4928 -3.768902e-07 -4.5341963e-06 2.7197625e-06 6.8376328e-07 -408.4928 0 1143363 -408.4928 -408.4928 -2.1163333e-08 -4.2183049e-09 -1.2480558e-08 -4.6791136e-08 -408.4928 0 Loop time of 30.29 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 = -408.492116375 -408.492799542 -408.492799542 Force two-norm initial, final = 0.502429 9.24626e-11 Force max component initial, final = 0.444439 3.98545e-11 Final line search alpha, max atom move = 1 3.98545e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.477 | 28.477 | 28.477 | 0.0 | 94.01 Neigh | 0.35153 | 0.35153 | 0.35153 | 0.0 | 1.16 Comm | 0.28393 | 0.28393 | 0.28393 | 0.0 | 0.94 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 1.176 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143363 -408.46755 -408.46755 52.047204 -105.76707 6.526406 255.38227 -408.46755 0 1143400 -408.46772 -408.46772 -5.3490276 14.114634 -18.680405 -11.481312 -408.46772 0 1143500 -408.46773 -408.46773 -1.0584895 -2.2941383 -0.66872452 -0.2126058 -408.46773 0 1143600 -408.46773 -408.46773 -0.56181067 -0.10857684 -1.1381052 -0.43874992 -408.46773 0 1143700 -408.46773 -408.46773 -0.0798714 -0.13620092 -0.22652222 0.12310894 -408.46773 0 1143800 -408.46773 -408.46773 0.018861284 0.041670927 -0.021498781 0.036411705 -408.46773 0 1143900 -408.46773 -408.46773 -0.0052541363 -0.017311009 0.014143638 -0.012595038 -408.46773 0 1144000 -408.46773 -408.46773 0.0052409709 0.015767185 0.0017669115 -0.0018111835 -408.46773 0 1144100 -408.46773 -408.46773 8.2090245e-05 7.2912503e-05 9.1147359e-05 8.2210872e-05 -408.46773 0 1144200 -408.46773 -408.46773 4.2236845e-07 8.3689485e-08 2.1432437e-07 9.690915e-07 -408.46773 0 1144300 -408.46773 -408.46773 -3.0083968e-08 -2.5344586e-08 -2.5223398e-08 -3.9683921e-08 -408.46773 0 1144378 -408.46773 -408.46773 1.3633906e-09 -1.8923022e-10 1.016296e-08 -5.8835576e-09 -408.46773 0 Loop time of 45.9392 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.467554342 -408.467729448 -408.467729448 Force two-norm initial, final = 0.245724 1.18798e-11 Force max component initial, final = 0.217554 8.65786e-12 Final line search alpha, max atom move = 1 8.65786e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.249 | 43.249 | 43.249 | 0.0 | 94.14 Neigh | 0.28419 | 0.28419 | 0.28419 | 0.0 | 0.62 Comm | 0.64941 | 0.64941 | 0.64941 | 0.0 | 1.41 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.022697 | 0.022697 | 0.022697 | 0.0 | 0.05 Other | | 1.734 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 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 : 1144378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144378 -408.46897 -408.46897 -0.11057386 6.6945132 1.606094 -8.6323288 -408.46897 0 1144400 -408.46898 -408.46898 0.10607597 -1.1470882 1.5826712 -0.11735505 -408.46898 0 1144500 -408.46899 -408.46899 0.12324678 -0.045787161 0.21693761 0.1985899 -408.46899 0 1144600 -408.46899 -408.46899 0.024251823 0.0055082023 0.031513445 0.035733821 -408.46899 0 1144700 -408.46899 -408.46899 0.001522114 0.0014872099 0.0025582469 0.00052088526 -408.46899 0 1144800 -408.46899 -408.46899 7.9004001e-07 -2.3895009e-06 -2.7186106e-06 7.4782315e-06 -408.46899 0 1144900 -408.46899 -408.46899 1.5908282e-08 2.462785e-08 1.6896498e-08 6.200497e-09 -408.46899 0 1145000 -408.46899 -408.46899 -3.4968716e-10 6.9357465e-09 7.1586162e-09 -1.5143424e-08 -408.46899 0 1145095 -408.46899 -408.46899 -2.7102529e-09 1.4150371e-09 -7.5252175e-09 -2.0205784e-09 -408.46899 0 Loop time of 32.1601 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 = -408.468971793 -408.468985671 -408.468985671 Force two-norm initial, final = 0.0221119 6.99241e-12 Force max component initial, final = 0.0081215 6.41087e-12 Final line search alpha, max atom move = 1 6.41087e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.369 | 30.369 | 30.369 | 0.0 | 94.43 Neigh | 0.077279 | 0.077279 | 0.077279 | 0.0 | 0.24 Comm | 0.25324 | 0.25324 | 0.25324 | 0.0 | 0.79 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.02204 | 0.02204 | 0.02204 | 0.0 | 0.07 Other | | 1.438 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 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 : 1145095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145095 -408.49633 -408.49633 -53.808548 121.55209 -7.6391948 -275.33854 -408.49633 0 1145100 -408.49647 -408.49647 -21.038329 30.213771 -63.785452 -29.543308 -408.49647 0 1145200 -408.49654 -408.49654 -3.5110054 -0.22767462 -5.1344741 -5.1708674 -408.49654 0 1145300 -408.49654 -408.49654 -0.15190263 -0.24743108 0.1167401 -0.32501692 -408.49654 0 1145400 -408.49654 -408.49654 0.0044375673 -0.071932161 0.10637246 -0.021127595 -408.49654 0 1145477 -408.49654 -408.49654 0.016662798 0.017416671 0.016501608 0.016070113 -408.49654 0 Loop time of 17.4384 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.496330297 -408.496536245 -408.496536245 Force two-norm initial, final = 0.267311 2.51094e-05 Force max component initial, final = 0.234566 1.48361e-05 Final line search alpha, max atom move = 1 1.48361e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.259 | 16.259 | 16.259 | 0.0 | 93.23 Neigh | 0.28395 | 0.28395 | 0.28395 | 0.0 | 1.63 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 1.27 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.6729 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 1145477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145477 -408.54907 -408.54907 -102.83602 230.95694 -11.433574 -528.03144 -408.54907 0 1145500 -408.5497 -408.5497 -101.11688 -112.85989 -83.519885 -106.97086 -408.5497 0 1145600 -408.54979 -408.54979 -1.5161394 0.73602224 -5.3805019 0.096061467 -408.54979 0 1145700 -408.54979 -408.54979 0.0017396755 0.85411197 -0.36147183 -0.48742112 -408.54979 0 1145800 -408.54979 -408.54979 0.23715839 -0.25146385 0.81779402 0.14514501 -408.54979 0 1145900 -408.54979 -408.54979 -0.033558652 0.12432313 -0.12021746 -0.10478162 -408.54979 0 1146000 -408.54979 -408.54979 -0.00050680738 -0.0029134456 0.00056326474 0.00082975866 -408.54979 0 1146056 -408.54979 -408.54979 -0.0011671308 -0.00072896871 -0.0021209134 -0.00065151014 -408.54979 0 Loop time of 26.6886 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 = -408.549065108 -408.549794307 -408.549794307 Force two-norm initial, final = 0.510881 2.00856e-06 Force max component initial, final = 0.449815 1.80663e-06 Final line search alpha, max atom move = 1 1.80663e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 92.58 Neigh | 0.58493 | 0.58493 | 0.58493 | 0.0 | 2.19 Comm | 0.37585 | 0.37585 | 0.37585 | 0.0 | 1.41 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.01 Other | | 1.017 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 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 : 1146056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146056 -408.62609 -408.62609 -152.09699 328.88984 -17.639025 -767.54178 -408.62609 0 1146100 -408.62754 -408.62754 12.828218 25.210606 -2.6179314 15.89198 -408.62754 0 1146200 -408.62763 -408.62763 -2.2034467 -3.7821551 -6.465606 3.6374209 -408.62763 0 1146300 -408.62763 -408.62763 2.4480801 3.47483 4.0459903 -0.17658009 -408.62763 0 1146400 -408.62763 -408.62763 -0.27380297 -1.2913876 -0.36375447 0.83373318 -408.62763 0 1146500 -408.62763 -408.62763 0.014587152 0.024556013 0.026829062 -0.0076236199 -408.62763 0 1146509 -408.62763 -408.62763 -0.0066038203 -0.016832426 -0.021741681 0.018762646 -408.62763 0 Loop time of 21.0348 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 = -408.626087271 -408.627626259 -408.627626259 Force two-norm initial, final = 0.739924 3.11414e-05 Force max component initial, final = 0.65378 1.85175e-05 Final line search alpha, max atom move = 1 1.85175e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 91.55 Neigh | 0.62917 | 0.62917 | 0.62917 | 0.0 | 2.99 Comm | 0.24477 | 0.24477 | 0.24477 | 0.0 | 1.16 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.9022 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 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 : 1146509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146509 -408.7256 -408.7256 -195.16125 412.58222 -17.449202 -980.61677 -408.7256 0 1146600 -408.72807 -408.72807 39.02364 4.3093403 85.31555 27.44603 -408.72807 0 1146700 -408.72814 -408.72814 1.2673419 1.4707829 0.013059518 2.3181832 -408.72814 0 1146800 -408.72814 -408.72814 0.032806104 -0.083743414 0.12710939 0.055052332 -408.72814 0 1146900 -408.72814 -408.72814 0.18404759 0.24210344 0.16042664 0.14961269 -408.72814 0 1147000 -408.72814 -408.72814 -0.0080761571 -0.0068660398 -0.0054475666 -0.011914865 -408.72814 0 1147100 -408.72814 -408.72814 0.00062402679 0.001154701 -0.00025845044 0.00097582976 -408.72814 0 1147200 -408.72814 -408.72814 -1.5486737e-05 1.2109218e-05 -2.1389424e-05 -3.7180006e-05 -408.72814 0 1147300 -408.72814 -408.72814 -3.4186323e-08 -7.7807429e-08 5.4280753e-09 -3.0179615e-08 -408.72814 0 1147337 -408.72814 -408.72814 8.7298951e-09 1.745175e-08 5.9257872e-09 2.812148e-09 -408.72814 0 Loop time of 38.1859 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.725595797 -408.728139563 -408.728139563 Force two-norm initial, final = 0.942765 2.27413e-11 Force max component initial, final = 0.835148 1.48576e-11 Final line search alpha, max atom move = 1 1.48576e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.279 | 35.279 | 35.279 | 0.0 | 92.39 Neigh | 0.96686 | 0.96686 | 0.96686 | 0.0 | 2.53 Comm | 0.46604 | 0.46604 | 0.46604 | 0.0 | 1.22 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.06 Other | | 1.451 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147337 -408.84493 -408.84493 -230.55416 479.97484 -14.071845 -1157.5655 -408.84493 0 1147400 -408.84845 -408.84845 -3.6463836 -11.661033 -12.441207 13.163089 -408.84845 0 1147500 -408.84855 -408.84855 0.97813627 -1.8498226 3.0025578 1.7816736 -408.84855 0 1147600 -408.84856 -408.84856 2.3711529 2.0856807 3.3564161 1.6713617 -408.84856 0 1147700 -408.84856 -408.84856 1.1678158 1.2592292 2.1068207 0.13739763 -408.84856 0 1147800 -408.84856 -408.84856 0.1595516 0.25616531 0.0090200342 0.21346946 -408.84856 0 1147900 -408.84856 -408.84856 0.0010522355 -0.0060684601 0.0026131052 0.0066120613 -408.84856 0 1148000 -408.84856 -408.84856 0.00018098477 0.00031989098 8.443325e-05 0.00013863007 -408.84856 0 1148100 -408.84856 -408.84856 2.88531e-05 2.4954096e-05 2.4144641e-05 3.7460563e-05 -408.84856 0 1148195 -408.84856 -408.84856 1.3919777e-08 1.0438471e-08 1.6405357e-08 1.4915503e-08 -408.84856 0 Loop time of 39.19 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 = -408.844934118 -408.848556744 -408.848556744 Force two-norm initial, final = 1.11086 2.30337e-11 Force max component initial, final = 0.985658 1.3967e-11 Final line search alpha, max atom move = 1 1.3967e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.642 | 36.642 | 36.642 | 0.0 | 93.50 Neigh | 0.65826 | 0.65826 | 0.65826 | 0.0 | 1.68 Comm | 0.46894 | 0.46894 | 0.46894 | 0.0 | 1.20 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.038626 | 0.038626 | 0.038626 | 0.0 | 0.10 Other | | 1.382 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 1148195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148195 -408.98027 -408.98027 -256.84083 524.20048 -3.8750053 -1290.848 -408.98027 0 1148200 -408.98328 -408.98328 -83.665932 144.60848 -241.10935 -154.49693 -408.98328 0 1148300 -408.98479 -408.98479 11.461836 -21.674559 36.002934 20.057133 -408.98479 0 1148400 -408.98488 -408.98488 1.3318722 3.6997589 -4.4312423 4.7271 -408.98488 0 1148500 -408.98488 -408.98488 1.1362708 -3.40496 0.74420134 6.069571 -408.98488 0 1148600 -408.98488 -408.98488 -0.037934574 -0.49506474 1.0557558 -0.67449475 -408.98488 0 1148700 -408.98488 -408.98488 -0.072312434 -0.020510395 -0.056097666 -0.14032924 -408.98488 0 1148800 -408.98488 -408.98488 0.00066787515 0.0022766795 0.0016580692 -0.0019311232 -408.98488 0 1148900 -408.98488 -408.98488 3.8927322e-07 -1.8926881e-06 3.9430823e-06 -8.825745e-07 -408.98488 0 1149000 -408.98488 -408.98488 -6.2697253e-09 -1.0761197e-07 4.7950916e-08 4.0851876e-08 -408.98488 0 1149100 -408.98488 -408.98488 5.2261364e-09 2.9554303e-09 -6.7419993e-10 1.3397179e-08 -408.98488 0 1149169 -408.98488 -408.98488 1.2785841e-08 7.4902669e-09 1.1824489e-08 1.9042768e-08 -408.98488 0 Loop time of 45.2473 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.980269115 -408.984883024 -408.984883024 Force two-norm initial, final = 1.23568 2.12699e-11 Force max component initial, final = 1.0989 1.62136e-11 Final line search alpha, max atom move = 1 1.62136e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.549 | 41.549 | 41.549 | 0.0 | 91.83 Neigh | 1.4198 | 1.4198 | 1.4198 | 0.0 | 3.14 Comm | 0.53447 | 0.53447 | 0.53447 | 0.0 | 1.18 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.00 Other | | 1.742 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1149169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149169 -409.12639 -409.12639 -274.40243 533.184 11.049013 -1367.4403 -409.12639 0 1149200 -409.13107 -409.13107 40.210252 -17.802478 53.939597 84.493636 -409.13107 0 1149300 -409.13172 -409.13172 7.5053434 11.050414 2.6023542 8.8632625 -409.13172 0 1149400 -409.13172 -409.13172 1.8619003 0.12207837 2.3511962 3.1124263 -409.13172 0 1149500 -409.13172 -409.13172 0.11103716 0.46840083 0.12647681 -0.26176615 -409.13172 0 1149600 -409.13172 -409.13172 -0.022440512 0.04220221 -0.023172653 -0.086351095 -409.13172 0 1149700 -409.13172 -409.13172 -0.00046311704 -0.0033116559 0.0021566761 -0.00023437125 -409.13172 0 1149800 -409.13172 -409.13172 -6.2969465e-05 -5.8333571e-05 -0.00011455402 -1.6020798e-05 -409.13172 0 1149900 -409.13172 -409.13172 -4.5691394e-07 -7.9981905e-07 -7.2983685e-07 1.5891408e-07 -409.13172 0 1149909 -409.13172 -409.13172 2.0274952e-06 2.2884337e-06 2.0290152e-06 1.7650368e-06 -409.13172 0 Loop time of 34.3056 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 = -409.12639087 -409.131723122 -409.131723122 Force two-norm initial, final = 1.30305 3.43582e-09 Force max component initial, final = 1.16382 1.94665e-09 Final line search alpha, max atom move = 1 1.94665e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.666 | 31.666 | 31.666 | 0.0 | 92.31 Neigh | 0.94295 | 0.94295 | 0.94295 | 0.0 | 2.75 Comm | 0.55816 | 0.55816 | 0.55816 | 0.0 | 1.63 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.00 Other | | 1.136 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1149909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149909 -409.27649 -409.27649 -276.93323 511.31438 36.549446 -1378.6635 -409.27649 0 1150000 -409.28192 -409.28192 -135.87975 -145.04237 -158.30988 -104.28701 -409.28192 0 1150100 -409.28206 -409.28206 -0.086115887 -4.4418092 4.4478999 -0.26443835 -409.28206 0 1150200 -409.28206 -409.28206 2.6649463 3.0326002 -1.0796267 6.0418654 -409.28206 0 1150300 -409.28206 -409.28206 0.014036431 0.0079626498 0.084840668 -0.050694026 -409.28206 0 1150400 -409.28206 -409.28206 -0.031944513 -0.039125031 -0.21405598 0.15734747 -409.28206 0 1150500 -409.28206 -409.28206 -0.00046326766 -0.00028228106 0.00056143085 -0.0016689528 -409.28206 0 1150600 -409.28206 -409.28206 -0.00012919866 -0.00020917276 0.00012314178 -0.00030156501 -409.28206 0 1150700 -409.28206 -409.28206 -1.5321154e-08 1.5482688e-07 -2.0502695e-07 4.2366074e-09 -409.28206 0 1150757 -409.28206 -409.28206 -8.0675117e-09 -3.7114087e-08 1.5528617e-08 -2.6170654e-09 -409.28206 0 Loop time of 39.2053 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 = -409.276489129 -409.282064971 -409.282064971 Force two-norm initial, final = 1.30725 3.70119e-11 Force max component initial, final = 1.17307 3.15627e-11 Final line search alpha, max atom move = 1 3.15627e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.098 | 36.098 | 36.098 | 0.0 | 92.07 Neigh | 1.0937 | 1.0937 | 1.0937 | 0.0 | 2.79 Comm | 0.53825 | 0.53825 | 0.53825 | 0.0 | 1.37 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.473 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1150757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150757 -409.42218 -409.42218 -268.28686 448.25451 68.171044 -1321.2861 -409.42218 0 1150800 -409.42692 -409.42692 20.167354 -9.9688665 -51.312487 121.78341 -409.42692 0 1150900 -409.42737 -409.42737 4.7193841 34.744436 -5.7215146 -14.864769 -409.42737 0 1151000 -409.4274 -409.4274 -0.30428208 5.1261265 -1.5846557 -4.4543171 -409.4274 0 1151100 -409.4274 -409.4274 -0.03575711 0.18183852 -0.24336628 -0.045743571 -409.4274 0 1151200 -409.4274 -409.4274 -0.055335932 -0.096647526 -0.032736619 -0.036623651 -409.4274 0 1151234 -409.4274 -409.4274 -0.0095116003 -0.031358082 -0.0092175308 0.012040812 -409.4274 0 Loop time of 23.2841 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 = -409.422177836 -409.427397995 -409.427397995 Force two-norm initial, final = 1.24276 2.99621e-05 Force max component initial, final = 1.12396 2.66617e-05 Final line search alpha, max atom move = 1 2.66617e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 88.45 Neigh | 1.6182 | 1.6182 | 1.6182 | 0.0 | 6.95 Comm | 0.44125 | 0.44125 | 0.44125 | 0.0 | 1.90 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.00 Other | | 0.6282 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 141 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 : 1151234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151234 -409.55396 -409.55396 -239.88142 345.78531 110.7157 -1176.1453 -409.55396 0 1151300 -409.55805 -409.55805 7.6962667 18.184432 13.107855 -8.2034866 -409.55805 0 1151400 -409.55819 -409.55819 6.5883586 3.7771457 0.35022337 15.637707 -409.55819 0 1151500 -409.55819 -409.55819 0.28776102 2.1871869 -1.6703626 0.34645871 -409.55819 0 1151600 -409.55819 -409.55819 0.014009231 -0.092137345 -0.026991819 0.16115686 -409.55819 0 1151700 -409.55819 -409.55819 0.04427252 -0.53171427 0.085482784 0.57904904 -409.55819 0 1151800 -409.55819 -409.55819 -0.1257149 -0.26786109 -0.022412648 -0.086870964 -409.55819 0 1151900 -409.55819 -409.55819 -0.0061184855 -0.015712608 0.014503017 -0.017145865 -409.55819 0 1152000 -409.55819 -409.55819 -0.00010135087 -0.00029443336 0.00024504926 -0.0002546685 -409.55819 0 1152100 -409.55819 -409.55819 -8.3968904e-07 -8.3828877e-07 -7.8660387e-07 -8.9417447e-07 -409.55819 0 1152110 -409.55819 -409.55819 5.3297492e-08 6.2224045e-08 2.3269556e-08 7.4398875e-08 -409.55819 0 Loop time of 40.8142 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 = -409.553956987 -409.558193143 -409.558193143 Force two-norm initial, final = 1.09677 9.36825e-11 Force max component initial, final = 1.00026 6.32854e-11 Final line search alpha, max atom move = 1 6.32854e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.47 | 37.47 | 37.47 | 0.0 | 91.81 Neigh | 1.2511 | 1.2511 | 1.2511 | 0.0 | 3.07 Comm | 0.48606 | 0.48606 | 0.48606 | 0.0 | 1.19 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.01 Other | | 1.605 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1152110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152110 -409.66198 -409.66198 -195.54651 205.98654 159.74446 -952.37052 -409.66198 0 1152200 -409.66476 -409.66476 -45.167516 -56.799425 -37.86389 -40.839234 -409.66476 0 1152300 -409.6648 -409.6648 0.96511541 -0.37335232 -0.57296121 3.8416598 -409.6648 0 1152400 -409.6648 -409.6648 0.09486806 -0.18853427 0.36694052 0.10619792 -409.6648 0 1152500 -409.6648 -409.6648 0.13231898 -0.2591647 -0.084232271 0.74035389 -409.6648 0 1152600 -409.6648 -409.6648 -0.046644535 -0.042587419 -0.035396962 -0.061949225 -409.6648 0 1152700 -409.6648 -409.6648 0.0013473417 0.00070352674 0.0012950878 0.0020434107 -409.6648 0 1152800 -409.6648 -409.6648 -0.00051032681 -0.00033810994 -0.00068022711 -0.00051264337 -409.6648 0 1152900 -409.6648 -409.6648 -1.1452486e-07 -1.1708127e-06 6.4480429e-07 1.8243386e-07 -409.6648 0 1153000 -409.6648 -409.6648 -4.125883e-08 -4.2017644e-08 -2.8093977e-08 -5.3664869e-08 -409.6648 0 1153026 -409.6648 -409.6648 2.0093156e-08 3.7902918e-08 -2.9598535e-08 5.1975084e-08 -409.6648 0 Loop time of 42.48 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 = -409.661975692 -409.664802949 -409.664802949 Force two-norm initial, final = 0.881114 6.10448e-11 Force max component initial, final = 0.809782 4.42009e-11 Final line search alpha, max atom move = 1 4.42009e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.156 | 39.156 | 39.156 | 0.0 | 92.17 Neigh | 1.0744 | 1.0744 | 1.0744 | 0.0 | 2.53 Comm | 0.63976 | 0.63976 | 0.63976 | 0.0 | 1.51 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.05 Other | | 1.587 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1153026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153026 -409.73763 -409.73763 -138.00717 34.246365 216.99383 -665.2617 -409.73763 0 1153100 -409.73901 -409.73901 4.9869236 2.6917298 8.0206423 4.2483987 -409.73901 0 1153200 -409.73902 -409.73902 0.60591201 6.9249709 0.17209726 -5.2793321 -409.73902 0 1153300 -409.73903 -409.73903 1.3822217 2.4883751 1.3590214 0.29926858 -409.73903 0 1153400 -409.73903 -409.73903 -0.27303501 -0.25074934 -0.22690392 -0.34145178 -409.73903 0 1153500 -409.73903 -409.73903 -0.1161459 -0.15905508 0.012302995 -0.20168562 -409.73903 0 1153600 -409.73903 -409.73903 0.012193215 0.012128928 0.013654557 0.010796159 -409.73903 0 1153700 -409.73903 -409.73903 -0.0016157985 0.0014212581 0.00033684375 -0.0066054973 -409.73903 0 1153800 -409.73903 -409.73903 0.00063009015 -7.6722865e-05 0.00049091859 0.0014760747 -409.73903 0 1153900 -409.73903 -409.73903 -0.00038967883 -0.0005391276 -0.00036404287 -0.00026586601 -409.73903 0 1154000 -409.73903 -409.73903 1.3891502e-05 3.29015e-05 3.3074746e-06 5.4655304e-06 -409.73903 0 1154057 -409.73903 -409.73903 -4.7099464e-06 -2.1105584e-06 -5.735164e-07 -1.1445765e-05 -409.73903 0 Loop time of 47.2818 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737632478 -409.739025798 -409.739025798 Force two-norm initial, final = 0.624465 1.03845e-08 Force max component initial, final = 0.565568 9.73175e-09 Final line search alpha, max atom move = 1 9.73175e-09 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.284 | 44.284 | 44.284 | 0.0 | 93.66 Neigh | 0.56479 | 0.56479 | 0.56479 | 0.0 | 1.19 Comm | 0.77191 | 0.77191 | 0.77191 | 0.0 | 1.63 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.01 Other | | 1.658 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1154057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154057 -409.77533 -409.77533 -68.921685 -150.51517 267.92302 -324.1729 -409.77533 0 1154100 -409.77567 -409.77567 -10.636448 -0.96545221 -38.981585 8.0376931 -409.77567 0 1154200 -409.7757 -409.7757 0.6510618 -7.5556716 15.020024 -5.5111666 -409.7757 0 1154300 -409.77571 -409.77571 1.0364708 3.7214232 -2.4879238 1.8759131 -409.77571 0 1154400 -409.77571 -409.77571 -0.072973675 -0.030920448 -0.18136171 -0.0066388646 -409.77571 0 1154500 -409.77571 -409.77571 -0.009004478 -0.018280931 -0.0031674764 -0.0055650261 -409.77571 0 1154600 -409.77571 -409.77571 -0.00068692867 -0.0015394748 0.00034083743 -0.00086214869 -409.77571 0 1154700 -409.77571 -409.77571 -1.0310857e-06 -1.0016641e-05 1.074399e-05 -3.8206061e-06 -409.77571 0 1154800 -409.77571 -409.77571 -2.4929091e-06 -2.3228663e-06 -2.1907693e-06 -2.9650918e-06 -409.77571 0 1154900 -409.77571 -409.77571 -5.3437629e-09 7.0516515e-09 -1.1872217e-08 -1.1210723e-08 -409.77571 0 1155000 -409.77571 -409.77571 2.0460592e-09 4.2252795e-09 7.04056e-11 1.8424927e-09 -409.77571 0 1155017 -409.77571 -409.77571 -7.602995e-10 -2.3587668e-09 7.2677931e-10 -6.4891097e-10 -409.77571 0 Loop time of 44.1321 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77532971 -409.775705674 -409.775705674 Force two-norm initial, final = 0.391612 3.47502e-12 Force max component initial, final = 0.275563 2.0051e-12 Final line search alpha, max atom move = 1 2.0051e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.323 | 41.323 | 41.323 | 0.0 | 93.63 Neigh | 0.8038 | 0.8038 | 0.8038 | 0.0 | 1.82 Comm | 0.55026 | 0.55026 | 0.55026 | 0.0 | 1.25 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0022378 | 0.0022378 | 0.0022378 | 0.0 | 0.01 Other | | 1.453 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1155017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155017 -409.77399 -409.77399 -1.193282 -333.02054 314.72374 14.716961 -409.77399 0 1155100 -409.77407 -409.77407 -2.5596141 -2.4196878 -8.4997169 3.2405626 -409.77407 0 1155200 -409.77407 -409.77407 2.4377072 2.907362 4.0275875 0.37817222 -409.77407 0 1155300 -409.77407 -409.77407 1.6114672 1.9248347 0.82895916 2.0806078 -409.77407 0 1155400 -409.77407 -409.77407 0.14590289 -0.29269499 0.8039603 -0.073556635 -409.77407 0 1155500 -409.77407 -409.77407 -0.022798508 -0.021841824 -0.027391637 -0.019162062 -409.77407 0 1155600 -409.77407 -409.77407 0.0019298557 0.003241326 0.0022188286 0.00032941258 -409.77407 0 1155700 -409.77407 -409.77407 -0.00012233668 -0.00086401822 -0.00014940414 0.00064641231 -409.77407 0 1155800 -409.77407 -409.77407 5.9600151e-08 5.8188807e-09 1.0629529e-07 6.6686281e-08 -409.77407 0 1155900 -409.77407 -409.77407 -4.7653513e-09 -1.2207283e-08 -1.9802088e-09 -1.0856241e-10 -409.77407 0 1155927 -409.77407 -409.77407 -6.0449757e-09 3.3332133e-10 -1.3750262e-08 -4.717986e-09 -409.77407 0 Loop time of 41.6835 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773990136 -409.774068589 -409.774068589 Force two-norm initial, final = 0.390653 1.25996e-11 Force max component initial, final = 0.283069 1.16857e-11 Final line search alpha, max atom move = 1 1.16857e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.001 | 39.001 | 39.001 | 0.0 | 93.57 Neigh | 0.45809 | 0.45809 | 0.45809 | 0.0 | 1.10 Comm | 0.66873 | 0.66873 | 0.66873 | 0.0 | 1.60 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.01 Other | | 1.553 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1155927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155927 -409.73741 -409.73741 67.52654 -480.37743 349.65029 333.30676 -409.73741 0 1156000 -409.73786 -409.73786 -9.1831938 -20.51903 -14.939333 7.9087817 -409.73786 0 1156100 -409.73786 -409.73786 0.68966557 0.93340522 0.72340366 0.41218784 -409.73786 0 1156200 -409.73786 -409.73786 0.0032023591 0.018173768 0.026743717 -0.035310408 -409.73786 0 1156300 -409.73786 -409.73786 2.5067173e-05 -0.0013171923 0.0013827104 9.6833833e-06 -409.73786 0 1156400 -409.73786 -409.73786 4.0619322e-07 1.5141434e-06 -6.3261007e-07 3.3704639e-07 -409.73786 0 1156500 -409.73786 -409.73786 1.1813003e-08 -1.4904571e-09 1.1188974e-08 2.5740493e-08 -409.73786 0 1156552 -409.73786 -409.73786 -1.4695234e-09 -3.1486209e-10 -3.3736995e-09 -7.2000875e-10 -409.73786 0 Loop time of 28.491 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737412886 -409.737863475 -409.737863475 Force two-norm initial, final = 0.587261 4.94155e-12 Force max component initial, final = 0.408322 2.86722e-12 Final line search alpha, max atom move = 1 2.86722e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.789 | 26.789 | 26.789 | 0.0 | 94.03 Neigh | 0.30359 | 0.30359 | 0.30359 | 0.0 | 1.07 Comm | 0.34425 | 0.34425 | 0.34425 | 0.0 | 1.21 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.00 Other | | 1.053 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156552 -409.67323 -409.67323 118.14773 -593.16392 359.73016 587.87694 -409.67323 0 1156600 -409.67436 -409.67436 -1.6087478 -0.59403619 -9.9800999 5.7478927 -409.67436 0 1156700 -409.67438 -409.67438 -2.222918 2.2177225 -12.467509 3.5810323 -409.67438 0 1156800 -409.67439 -409.67439 4.2259705 9.3161891 0.97474692 2.3869756 -409.67439 0 1156900 -409.67439 -409.67439 -0.44963305 2.1230616 0.40252763 -3.8744884 -409.67439 0 1157000 -409.6744 -409.6744 -0.52695645 -0.021910563 -0.44633515 -1.1126236 -409.6744 0 1157100 -409.6744 -409.6744 0.031327995 -0.026621568 0.20107859 -0.080473034 -409.6744 0 1157200 -409.6744 -409.6744 0.002310022 -0.0011699453 0.0041167449 0.0039832664 -409.6744 0 1157300 -409.6744 -409.6744 -2.3731209e-05 -4.7528315e-05 -3.7596e-05 1.3930689e-05 -409.6744 0 1157400 -409.6744 -409.6744 1.8486258e-07 6.4617426e-08 2.8155717e-07 2.0841315e-07 -409.6744 0 1157468 -409.6744 -409.6744 1.1710784e-08 1.4972027e-08 7.7190219e-09 1.2441303e-08 -409.6744 0 Loop time of 42.3054 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 = -409.673229559 -409.674395125 -409.674395125 Force two-norm initial, final = 0.79085 2.40558e-11 Force max component initial, final = 0.504218 1.27322e-11 Final line search alpha, max atom move = 1 1.27322e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.199 | 39.199 | 39.199 | 0.0 | 92.66 Neigh | 0.83997 | 0.83997 | 0.83997 | 0.0 | 1.99 Comm | 0.58898 | 0.58898 | 0.58898 | 0.0 | 1.39 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.04 Other | | 1.658 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 74 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157468 -409.59106 -409.59106 156.49464 -653.19675 359.5277 763.15297 -409.59106 0 1157500 -409.59276 -409.59276 -5.5784124 4.9074982 -2.3726274 -19.270108 -409.59276 0 1157600 -409.59289 -409.59289 -6.3875238 -5.1139406 -10.119955 -3.9286755 -409.59289 0 1157700 -409.59289 -409.59289 -0.32598579 -0.90443774 0.11571366 -0.1892333 -409.59289 0 1157800 -409.59289 -409.59289 -0.026319992 0.080536398 0.034090576 -0.19358695 -409.59289 0 1157900 -409.59289 -409.59289 -0.00030550563 -0.00049430607 -0.00098365746 0.00056144665 -409.59289 0 1158000 -409.59289 -409.59289 -4.502855e-06 -2.5063569e-06 -7.4516791e-06 -3.550529e-06 -409.59289 0 1158035 -409.59289 -409.59289 1.6031878e-08 3.3974252e-08 5.7576128e-09 8.3637699e-09 -409.59289 0 Loop time of 26.3002 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 = -409.591058684 -409.592893508 -409.592893508 Force two-norm initial, final = 0.932087 3.52629e-11 Force max component initial, final = 0.648777 2.88959e-11 Final line search alpha, max atom move = 1 2.88959e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 92.84 Neigh | 0.65457 | 0.65457 | 0.65457 | 0.0 | 2.49 Comm | 0.29748 | 0.29748 | 0.29748 | 0.0 | 1.13 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.00 Other | | 0.9282 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1158035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158035 -409.50068 -409.50068 173.30124 -664.72939 338.98629 845.64683 -409.50068 0 1158100 -409.50283 -409.50283 8.8149976 12.715582 -1.4807052 15.210116 -409.50283 0 1158200 -409.50287 -409.50287 3.3744758 1.3707722 0.29570874 8.4569463 -409.50287 0 1158300 -409.50287 -409.50287 -0.69788315 -0.71080392 -0.18063718 -1.2022084 -409.50287 0 1158400 -409.50287 -409.50287 0.019831537 0.021191788 0.014535356 0.023767467 -409.50287 0 1158500 -409.50287 -409.50287 -0.00097018036 -0.0086924932 0.0044827275 0.0012992246 -409.50287 0 1158600 -409.50287 -409.50287 -5.3518721e-06 -0.00010402534 5.7038248e-05 3.0931474e-05 -409.50287 0 1158700 -409.50287 -409.50287 -3.408813e-06 -3.1703224e-06 -1.3247961e-06 -5.7313204e-06 -409.50287 0 1158800 -409.50287 -409.50287 -2.4903239e-08 -2.5261573e-08 -2.4238031e-08 -2.5210114e-08 -409.50287 0 1158900 -409.50287 -409.50287 1.1245255e-09 1.9958151e-09 1.2445959e-09 1.3316547e-10 -409.50287 0 1159000 -409.50287 -409.50287 1.5580853e-09 2.0323811e-09 -1.756733e-10 2.817548e-09 -409.50287 0 1159021 -409.50287 -409.50287 -2.6180211e-09 2.2411083e-09 -6.4035418e-09 -3.6916297e-09 -409.50287 0 Loop time of 45.5513 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 = -409.500682054 -409.502865814 -409.502865814 Force two-norm initial, final = 0.987809 7.03021e-12 Force max component initial, final = 0.718995 5.4442e-12 Final line search alpha, max atom move = 1 5.4442e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.267 | 42.267 | 42.267 | 0.0 | 92.79 Neigh | 0.93615 | 0.93615 | 0.93615 | 0.0 | 2.06 Comm | 0.56415 | 0.56415 | 0.56415 | 0.0 | 1.24 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.063383 | 0.063383 | 0.063383 | 0.0 | 0.14 Other | | 1.72 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1159021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159021 -409.41091 -409.41091 173.05355 -633.79665 304.78333 848.17397 -409.41091 0 1159100 -409.41303 -409.41303 5.9428745 11.121684 17.531336 -10.824396 -409.41303 0 1159200 -409.41305 -409.41305 -0.74749339 -0.15882308 -0.74943412 -1.334223 -409.41305 0 1159300 -409.41305 -409.41305 -0.44075926 -1.1895284 0.70396485 -0.83671426 -409.41305 0 1159400 -409.41305 -409.41305 0.023429288 -0.014888155 -0.037521091 0.12269711 -409.41305 0 1159500 -409.41305 -409.41305 0.018086431 0.018783451 0.010037689 0.025438154 -409.41305 0 1159531 -409.41305 -409.41305 -0.023919092 0.0193208 -0.027488345 -0.063589732 -409.41305 0 Loop time of 23.7954 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 = -409.410910106 -409.413047743 -409.413047743 Force two-norm initial, final = 0.96641 6.3356e-05 Force max component initial, final = 0.721245 5.40665e-05 Final line search alpha, max atom move = 1 5.40665e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.907 | 21.907 | 21.907 | 0.0 | 92.06 Neigh | 0.72952 | 0.72952 | 0.72952 | 0.0 | 3.07 Comm | 0.36561 | 0.36561 | 0.36561 | 0.0 | 1.54 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.00 Other | | 0.7923 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159531 -409.32894 -409.32894 160.57403 -560.52544 260.85008 781.39745 -409.32894 0 1159600 -409.33069 -409.33069 2.8056485 -20.166599 24.723528 3.8600169 -409.33069 0 1159700 -409.33071 -409.33071 -1.8013009 0.58393114 -2.9533107 -3.0345232 -409.33071 0 1159800 -409.33072 -409.33072 1.0843562 0.33138812 0.33161594 2.5900646 -409.33072 0 1159900 -409.33072 -409.33072 -1.3422231 -1.9449435 -0.51816606 -1.5635598 -409.33072 0 1160000 -409.33072 -409.33072 0.24969043 0.18141833 0.22528948 0.34236348 -409.33072 0 1160100 -409.33072 -409.33072 -0.0024063421 -0.011650163 -0.0055733589 0.010004496 -409.33072 0 1160200 -409.33072 -409.33072 -0.00038329598 0.0008346185 -0.00097884005 -0.0010056664 -409.33072 0 1160300 -409.33072 -409.33072 7.7496425e-06 7.8035017e-06 7.8695821e-06 7.5758437e-06 -409.33072 0 1160400 -409.33072 -409.33072 -9.2280161e-08 -1.7637809e-07 -1.5738299e-08 -8.4724089e-08 -409.33072 0 1160406 -409.33072 -409.33072 -2.4605973e-08 -8.8966426e-08 -3.6127896e-08 5.1276403e-08 -409.33072 0 Loop time of 40.1044 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.328938225 -409.330715623 -409.330715623 Force two-norm initial, final = 0.874773 9.64988e-11 Force max component initial, final = 0.664556 7.56926e-11 Final line search alpha, max atom move = 1 7.56926e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.462 | 37.462 | 37.462 | 0.0 | 93.41 Neigh | 0.6742 | 0.6742 | 0.6742 | 0.0 | 1.68 Comm | 0.56508 | 0.56508 | 0.56508 | 0.0 | 1.41 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.01 Other | | 1.401 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1160406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160406 -409.26032 -409.26032 136.24273 -458.34194 207.49509 659.57505 -409.26032 0 1160500 -409.26156 -409.26156 0.97532755 -1.1097522 7.9770549 -3.9413201 -409.26156 0 1160600 -409.26157 -409.26157 0.0062881497 -1.3946302 -0.77316601 2.1866606 -409.26157 0 1160700 -409.26157 -409.26157 0.90409982 1.826099 -0.10404139 0.99024186 -409.26157 0 1160800 -409.26157 -409.26157 -0.0050796976 -0.0094357082 -0.017985632 0.012182248 -409.26157 0 1160896 -409.26157 -409.26157 0.00083794398 -0.0046439344 -0.018551735 0.025709501 -409.26157 0 Loop time of 22.9072 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 = -409.260319805 -409.261565921 -409.261565921 Force two-norm initial, final = 0.72874 2.73653e-05 Force max component initial, final = 0.561024 2.18661e-05 Final line search alpha, max atom move = 1 2.18661e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 91.72 Neigh | 0.69867 | 0.69867 | 0.69867 | 0.0 | 3.05 Comm | 0.31847 | 0.31847 | 0.31847 | 0.0 | 1.39 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.08 Other | | 0.8609 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160896 -409.20908 -409.20908 101.09641 -338.22924 149.13567 492.3828 -409.20908 0 1160900 -409.20953 -409.20953 62.293147 70.305025 -130.95642 247.53084 -409.20953 0 1161000 -409.20977 -409.20977 -0.049273156 -3.4094874 9.9360321 -6.6743642 -409.20977 0 1161100 -409.20978 -409.20978 -0.04916322 0.89969844 -1.69173 0.6445419 -409.20978 0 1161200 -409.20978 -409.20978 0.23292379 -0.23992627 0.46521793 0.47347971 -409.20978 0 1161300 -409.20978 -409.20978 0.00016160838 0.012484705 0.010838711 -0.02283859 -409.20978 0 1161400 -409.20978 -409.20978 -0.0015243969 0.0088976217 -0.0086602924 -0.00481052 -409.20978 0 1161500 -409.20978 -409.20978 1.8875925e-05 -0.00011813044 7.6996441e-05 9.7761777e-05 -409.20978 0 1161600 -409.20978 -409.20978 2.1857878e-08 -1.1146528e-06 9.7487407e-07 2.0535233e-07 -409.20978 0 1161700 -409.20978 -409.20978 -7.4554591e-09 -3.7135182e-08 2.2048074e-08 -7.2792694e-09 -409.20978 0 1161733 -409.20978 -409.20978 1.7960586e-09 2.9774268e-09 1.9495106e-12 2.4087995e-09 -409.20978 0 Loop time of 38.4215 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 = -409.209080281 -409.209776553 -409.209776553 Force two-norm initial, final = 0.541205 6.45766e-12 Force max component initial, final = 0.418861 2.53343e-12 Final line search alpha, max atom move = 1 2.53343e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.913 | 35.913 | 35.913 | 0.0 | 93.47 Neigh | 0.55664 | 0.55664 | 0.55664 | 0.0 | 1.45 Comm | 0.56471 | 0.56471 | 0.56471 | 0.0 | 1.47 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.00 Other | | 1.385 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1161733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161733 -409.17789 -409.17789 62.09778 -203.66206 88.663545 301.29186 -409.17789 0 1161800 -409.17815 -409.17815 -6.605022 -8.2096603 -5.9221744 -5.6832312 -409.17815 0 1161900 -409.17816 -409.17816 -0.72582722 -0.77160435 -1.1846381 -0.2212392 -409.17816 0 1162000 -409.17816 -409.17816 0.088491234 0.15375336 0.10969156 0.0020287922 -409.17816 0 1162097 -409.17816 -409.17816 -0.00019373037 0.0053290442 -0.0028169728 -0.0030932624 -409.17816 0 Loop time of 16.8513 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 = -409.177892161 -409.178157085 -409.178157085 Force two-norm initial, final = 0.329328 1.60649e-05 Force max component initial, final = 0.256326 4.53434e-06 Final line search alpha, max atom move = 1 4.53434e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.615 | 15.615 | 15.615 | 0.0 | 92.66 Neigh | 0.3653 | 0.3653 | 0.3653 | 0.0 | 2.17 Comm | 0.18811 | 0.18811 | 0.18811 | 0.0 | 1.12 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 Other | | 0.6818 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162097 -409.16823 -409.16823 21.279151 -61.614529 28.000159 97.451823 -409.16823 0 1162100 -409.16824 -409.16824 -22.661347 0.30510848 -114.64712 46.357974 -409.16824 0 1162200 -409.16827 -409.16827 2.4335263 0.7581784 3.0946604 3.4477402 -409.16827 0 1162300 -409.16827 -409.16827 0.026716019 0.027702678 0.0070549938 0.045390385 -409.16827 0 1162400 -409.16827 -409.16827 0.00014381167 0.00079249759 0.0010067599 -0.0013678225 -409.16827 0 1162500 -409.16827 -409.16827 8.9270174e-05 -1.3652117e-05 1.9709468e-05 0.00026175317 -409.16827 0 1162516 -409.16827 -409.16827 1.0564562e-06 1.2661263e-06 8.2639989e-07 1.0768424e-06 -409.16827 0 Loop time of 18.9527 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 = -409.168233267 -409.168267915 -409.168267915 Force two-norm initial, final = 0.105398 2.66526e-09 Force max component initial, final = 0.0829122 1.07727e-09 Final line search alpha, max atom move = 1 1.07727e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.946 | 17.946 | 17.946 | 0.0 | 94.69 Neigh | 0.093616 | 0.093616 | 0.093616 | 0.0 | 0.49 Comm | 0.23942 | 0.23942 | 0.23942 | 0.0 | 1.26 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.01 Other | | 0.6723 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1162516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162516 -409.18051 -409.18051 -24.472541 79.428446 -34.255789 -118.59028 -409.18051 0 1162600 -409.18055 -409.18055 4.3201584 4.1020495 7.0653111 1.7931147 -409.18055 0 1162700 -409.18055 -409.18055 0.21801715 0.24131238 -0.084893836 0.49763291 -409.18055 0 1162800 -409.18055 -409.18055 0.05057688 0.078232874 0.022911758 0.050586007 -409.18055 0 1162900 -409.18055 -409.18055 1.1470659e-05 -0.0004799556 0.00043973646 7.4631114e-05 -409.18055 0 1163000 -409.18055 -409.18055 -6.8830528e-08 -6.6024153e-08 -1.0372649e-07 -3.6740944e-08 -409.18055 0 1163053 -409.18055 -409.18055 -3.7344495e-08 -6.2043015e-08 -7.8940953e-09 -4.2096374e-08 -409.18055 0 Loop time of 24.3755 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 = -409.180505975 -409.18055426 -409.18055426 Force two-norm initial, final = 0.129895 6.65165e-11 Force max component initial, final = 0.100899 5.27844e-11 Final line search alpha, max atom move = 1 5.27844e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.012 | 23.012 | 23.012 | 0.0 | 94.41 Neigh | 0.13346 | 0.13346 | 0.13346 | 0.0 | 0.55 Comm | 0.28951 | 0.28951 | 0.28951 | 0.0 | 1.19 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.01 Other | | 0.9393 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163053 -409.21414 -409.21414 -62.759001 219.46551 -92.358925 -315.38359 -409.21414 0 1163100 -409.21443 -409.21443 -15.290898 12.564763 -18.883741 -39.553717 -409.21443 0 1163200 -409.21444 -409.21444 -0.92649628 -1.1686414 -1.0182127 -0.5926347 -409.21444 0 1163300 -409.21444 -409.21444 -1.3652851 -1.2726079 -1.6526323 -1.1706151 -409.21444 0 1163400 -409.21444 -409.21444 0.0026602697 0.0056138197 0.20306888 -0.20070189 -409.21444 0 1163500 -409.21444 -409.21444 -0.0097608974 0.036495151 0.065770695 -0.13154854 -409.21444 0 1163553 -409.21444 -409.21444 0.011938437 0.016324228 0.001900964 0.01759012 -409.21444 0 Loop time of 23.0993 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 = -409.214143106 -409.214442224 -409.214442224 Force two-norm initial, final = 0.347652 2.15609e-05 Force max component initial, final = 0.268328 1.49663e-05 Final line search alpha, max atom move = 1 1.49663e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 92.91 Neigh | 0.44725 | 0.44725 | 0.44725 | 0.0 | 1.94 Comm | 0.33338 | 0.33338 | 0.33338 | 0.0 | 1.44 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.08 Other | | 0.8389 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163553 -409.26748 -409.26748 -101.96783 345.61406 -150.71461 -500.80294 -409.26748 0 1163600 -409.26819 -409.26819 -22.868731 41.504332 -95.583854 -14.526671 -409.26819 0 1163700 -409.26822 -409.26822 0.011859174 -0.24311993 -0.1504073 0.42910475 -409.26822 0 1163800 -409.26822 -409.26822 -0.0088054475 -0.070147825 0.0056185083 0.038112974 -409.26822 0 1163900 -409.26822 -409.26822 -0.0061277345 -0.020467059 -0.011779475 0.013863331 -409.26822 0 1164000 -409.26822 -409.26822 5.7031905e-06 1.4482142e-05 2.8102058e-06 -1.82776e-07 -409.26822 0 1164037 -409.26822 -409.26822 -4.536854e-08 -2.6136542e-07 -2.9641005e-07 4.2166985e-07 -409.26822 0 Loop time of 22.3552 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 = -409.267484762 -409.268224658 -409.268224658 Force two-norm initial, final = 0.550923 6.57237e-10 Force max component initial, final = 0.426059 3.58761e-10 Final line search alpha, max atom move = 1 3.58761e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.649 | 20.649 | 20.649 | 0.0 | 92.37 Neigh | 0.49847 | 0.49847 | 0.49847 | 0.0 | 2.23 Comm | 0.2342 | 0.2342 | 0.2342 | 0.0 | 1.05 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.01737 | 0.01737 | 0.01737 | 0.0 | 0.08 Other | | 0.9564 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1164037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164037 -409.33772 -409.33772 -133.6912 458.66053 -206.94227 -652.79185 -409.33772 0 1164100 -409.33895 -409.33895 -21.793737 -4.9311425 -35.632355 -24.817714 -409.33895 0 1164200 -409.339 -409.339 -0.76153845 -1.1834848 -0.20271201 -0.89841855 -409.339 0 1164300 -409.339 -409.339 -0.14261247 0.12387143 -0.67783452 0.12612568 -409.339 0 1164400 -409.339 -409.339 -0.11524119 -0.10540602 -0.13440051 -0.10591705 -409.339 0 1164500 -409.339 -409.339 0.0015452509 0.0066380122 -0.0091105348 0.0071082752 -409.339 0 1164600 -409.339 -409.339 0.0020370986 -0.0018758576 0.010855649 -0.0028684953 -409.339 0 1164700 -409.339 -409.339 -0.00016190652 0.0016008632 -0.00067967127 -0.0014069115 -409.339 0 1164800 -409.339 -409.339 -5.4158886e-07 -5.280381e-07 -4.686313e-07 -6.2809718e-07 -409.339 0 1164900 -409.339 -409.339 4.247711e-08 1.2445477e-09 3.172241e-08 9.4464371e-08 -409.339 0 1164991 -409.339 -409.339 6.786654e-09 -3.65971e-09 6.4840942e-09 1.7535578e-08 -409.339 0 Loop time of 43.8146 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 = -409.337724447 -409.338998677 -409.338998677 Force two-norm initial, final = 0.723934 1.63107e-11 Force max component initial, final = 0.555314 1.49185e-11 Final line search alpha, max atom move = 1 1.49185e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.876 | 40.876 | 40.876 | 0.0 | 93.29 Neigh | 0.87334 | 0.87334 | 0.87334 | 0.0 | 1.99 Comm | 0.70906 | 0.70906 | 0.70906 | 0.0 | 1.62 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.00 Other | | 1.353 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1164991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164991 -409.42066 -409.42066 -154.52497 551.15061 -254.51053 -760.21498 -409.42066 0 1165000 -409.42189 -409.42189 -181.6029 83.847911 -354.16835 -274.48826 -409.42189 0 1165100 -409.42243 -409.42243 -1.1212905 -3.8111076 5.471785 -5.0245488 -409.42243 0 1165200 -409.42243 -409.42243 0.083149439 0.47038 -0.74894399 0.52801231 -409.42243 0 1165300 -409.42243 -409.42243 -0.14137592 -0.50004524 0.75126693 -0.67534945 -409.42243 0 1165400 -409.42243 -409.42243 0.02920952 0.034190061 0.052367001 0.0010714978 -409.42243 0 1165500 -409.42243 -409.42243 -0.04127657 -0.045354456 -0.14432199 0.065846741 -409.42243 0 1165600 -409.42243 -409.42243 -0.0041473604 -0.0013769965 -0.010624062 -0.00044102238 -409.42243 0 1165684 -409.42243 -409.42243 0.00072650841 0.0020773071 -0.0035056344 0.0036078525 -409.42243 0 Loop time of 32.114 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 = -409.420659109 -409.422429592 -409.422429592 Force two-norm initial, final = 0.854001 6.00315e-06 Force max component initial, final = 0.646621 3.06911e-06 Final line search alpha, max atom move = 1 3.06911e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.683 | 29.683 | 29.683 | 0.0 | 92.43 Neigh | 0.73377 | 0.73377 | 0.73377 | 0.0 | 2.28 Comm | 0.55136 | 0.55136 | 0.55136 | 0.0 | 1.72 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 1.144 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165684 -409.51056 -409.51056 -168.23543 612.05542 -297.5697 -819.19201 -409.51056 0 1165700 -409.51232 -409.51232 -138.79395 -72.9553 -216.88257 -126.544 -409.51232 0 1165800 -409.51265 -409.51265 -0.1592897 -3.7779882 -5.7720795 9.0721986 -409.51265 0 1165900 -409.51265 -409.51265 -1.468445 -0.035226112 -3.030015 -1.3400938 -409.51265 0 1166000 -409.51265 -409.51265 0.12536813 0.69865933 -0.43541533 0.11286039 -409.51265 0 1166100 -409.51265 -409.51265 -0.05005249 0.082752587 -0.36526195 0.13235189 -409.51265 0 1166200 -409.51265 -409.51265 -0.00057342288 0.0012366673 -0.00057652276 -0.0023804132 -409.51265 0 1166300 -409.51265 -409.51265 2.6584236e-06 2.6629095e-07 -9.895852e-06 1.7604832e-05 -409.51265 0 1166400 -409.51265 -409.51265 2.5995286e-05 2.4718438e-05 1.8009625e-05 3.5257796e-05 -409.51265 0 1166500 -409.51265 -409.51265 2.4175163e-08 2.9213906e-08 1.5008715e-08 2.8302869e-08 -409.51265 0 1166567 -409.51265 -409.51265 8.6396378e-10 -5.3923163e-09 3.857752e-09 4.1264557e-09 -409.51265 0 Loop time of 40.334 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.510557994 -409.512649071 -409.512649071 Force two-norm initial, final = 0.933852 9.23043e-12 Force max component initial, final = 0.696691 4.58391e-12 Final line search alpha, max atom move = 1 4.58391e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.766 | 37.766 | 37.766 | 0.0 | 93.63 Neigh | 0.60687 | 0.60687 | 0.60687 | 0.0 | 1.50 Comm | 0.54918 | 0.54918 | 0.54918 | 0.0 | 1.36 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.41 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166567 -409.60008 -409.60008 -163.30186 641.81232 -326.97612 -804.74179 -409.60008 0 1166600 -409.60201 -409.60201 43.483104 21.188479 62.525844 46.734989 -409.60201 0 1166700 -409.60215 -409.60215 2.9862387 13.554334 -8.6523018 4.0566836 -409.60215 0 1166800 -409.60216 -409.60216 -0.88463019 1.2762796 -0.70827102 -3.2218992 -409.60216 0 1166900 -409.60216 -409.60216 -0.24479306 0.77935099 -1.4800596 -0.033670548 -409.60216 0 1167000 -409.60216 -409.60216 0.0098300191 0.020053251 0.069317622 -0.059880815 -409.60216 0 1167055 -409.60216 -409.60216 0.014055921 0.013083054 0.018879578 0.010205131 -409.60216 0 Loop time of 23.1204 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60007552 -409.602158873 -409.602158873 Force two-norm initial, final = 0.945594 2.24248e-05 Force max component initial, final = 0.684304 1.6055e-05 Final line search alpha, max atom move = 1 1.6055e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.912 | 20.912 | 20.912 | 0.0 | 90.45 Neigh | 0.94061 | 0.94061 | 0.94061 | 0.0 | 4.07 Comm | 0.37429 | 0.37429 | 0.37429 | 0.0 | 1.62 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.09 Other | | 0.8717 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1167055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167055 -409.68038 -409.68038 -148.3113 623.49347 -348.08878 -720.33858 -409.68038 0 1167100 -409.682 -409.682 4.8286197 -25.008185 12.786607 26.707437 -409.682 0 1167200 -409.6821 -409.6821 -1.4559061 -3.1556856 -3.9510168 2.7389842 -409.6821 0 1167300 -409.6821 -409.6821 -0.87790884 -1.1518716 -3.5245719 2.042717 -409.6821 0 1167400 -409.6821 -409.6821 -0.0054720279 0.11608393 0.0098513785 -0.14235139 -409.6821 0 1167500 -409.6821 -409.6821 0.00081115748 0.0065035976 -0.001220722 -0.0028494031 -409.6821 0 1167600 -409.6821 -409.6821 0.00021956794 0.00054987345 2.2693901e-05 8.6136473e-05 -409.6821 0 1167605 -409.6821 -409.6821 -1.9058875e-07 1.4697038e-05 1.4558883e-05 -2.9827688e-05 -409.6821 0 Loop time of 25.7512 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 = -409.680382761 -409.682101137 -409.682101137 Force two-norm initial, final = 0.88566 4.8989e-08 Force max component initial, final = 0.612449 2.53635e-08 Final line search alpha, max atom move = 1 2.53635e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.546 | 23.546 | 23.546 | 0.0 | 91.44 Neigh | 0.9879 | 0.9879 | 0.9879 | 0.0 | 3.84 Comm | 0.42083 | 0.42083 | 0.42083 | 0.0 | 1.63 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.00 Other | | 0.7948 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1167605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167605 -409.74181 -409.74181 -114.68206 558.62396 -352.53916 -550.13096 -409.74181 0 1167700 -409.74286 -409.74286 13.705502 29.145996 4.5926378 7.3778709 -409.74286 0 1167800 -409.74287 -409.74287 0.091582253 -0.9567392 0.75676403 0.47472193 -409.74287 0 1167900 -409.74287 -409.74287 0.0421858 0.2770232 -0.64845925 0.49799345 -409.74287 0 1168000 -409.74287 -409.74287 -0.058119319 -0.13086743 0.016798128 -0.060288656 -409.74287 0 1168100 -409.74287 -409.74287 -0.0085002175 0.022600797 -0.0066865816 -0.041414867 -409.74287 0 1168177 -409.74287 -409.74287 0.00088967947 -0.0012184247 0.0026360698 0.0012513933 -409.74287 0 Loop time of 26.2861 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 = -409.741813348 -409.742866532 -409.742866532 Force two-norm initial, final = 0.747042 4.71138e-06 Force max component initial, final = 0.474898 2.24125e-06 Final line search alpha, max atom move = 1 2.24125e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.479 | 24.479 | 24.479 | 0.0 | 93.12 Neigh | 0.60299 | 0.60299 | 0.60299 | 0.0 | 2.29 Comm | 0.37825 | 0.37825 | 0.37825 | 0.0 | 1.44 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.037869 | 0.037869 | 0.037869 | 0.0 | 0.14 Other | | 0.7879 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1168177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168177 -409.77501 -409.77501 -60.681252 454.32938 -340.61709 -295.75605 -409.77501 0 1168200 -409.77534 -409.77534 -25.590935 -39.654048 -58.364388 21.245632 -409.77534 0 1168300 -409.77538 -409.77538 -1.9587135 -0.35486198 -1.239732 -4.2815464 -409.77538 0 1168400 -409.77538 -409.77538 3.2219128 1.1968706 4.6734418 3.7954259 -409.77538 0 1168500 -409.77538 -409.77538 -0.017165095 0.074388805 -0.015114757 -0.11076933 -409.77538 0 1168600 -409.77538 -409.77538 0.0030137112 0.0026670614 0.0035849205 0.0027891517 -409.77538 0 1168700 -409.77538 -409.77538 3.8285382e-06 -3.7682008e-06 1.2110737e-05 3.143078e-06 -409.77538 0 1168770 -409.77538 -409.77538 -9.9829905e-09 -4.1880218e-08 -4.0256329e-08 5.2187576e-08 -409.77538 0 Loop time of 27.3877 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 = -409.775009561 -409.775384242 -409.775384242 Force two-norm initial, final = 0.551053 1.77952e-10 Force max component initial, final = 0.386199 4.43643e-11 Final line search alpha, max atom move = 1 4.43643e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.459 | 25.459 | 25.459 | 0.0 | 92.96 Neigh | 0.54815 | 0.54815 | 0.54815 | 0.0 | 2.00 Comm | 0.38411 | 0.38411 | 0.38411 | 0.0 | 1.40 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.00 Other | | 0.9953 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1168770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168770 -409.77261 -409.77261 8.6982761 312.20866 -309.91323 23.799406 -409.77261 0 1168800 -409.77268 -409.77268 1.1529194 6.655076 2.8109617 -6.0072795 -409.77268 0 1168900 -409.77268 -409.77268 -0.88330094 -1.7458894 -0.85281022 -0.051203184 -409.77268 0 1169000 -409.77268 -409.77268 0.16504387 0.812657 -1.1213901 0.80386475 -409.77268 0 1169100 -409.77268 -409.77268 0.20022114 -0.11992092 0.21648612 0.50409824 -409.77268 0 1169200 -409.77268 -409.77268 -0.36115759 -0.3310299 -0.63706284 -0.11538003 -409.77268 0 1169300 -409.77268 -409.77268 -0.044539168 -0.092789565 -0.021411649 -0.01941629 -409.77268 0 1169400 -409.77268 -409.77268 -0.0066263142 -0.020145451 -0.0076323101 0.0078988184 -409.77268 0 1169500 -409.77268 -409.77268 -0.0032072434 -0.0016593133 -0.0053684605 -0.0025939564 -409.77268 0 1169600 -409.77268 -409.77268 -4.2932231e-05 -9.4925011e-05 -5.7837551e-05 2.3965868e-05 -409.77268 0 1169685 -409.77268 -409.77268 2.8047878e-08 6.7625354e-08 5.7621704e-08 -4.1103422e-08 -409.77268 0 Loop time of 41.4805 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 = -409.772607586 -409.772682704 -409.772682704 Force two-norm initial, final = 0.375512 1.4211e-10 Force max component initial, final = 0.265378 5.74722e-11 Final line search alpha, max atom move = 1 5.74722e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.307 | 39.307 | 39.307 | 0.0 | 94.76 Neigh | 0.093149 | 0.093149 | 0.093149 | 0.0 | 0.22 Comm | 0.53497 | 0.53497 | 0.53497 | 0.0 | 1.29 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.05 Other | | 1.523 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1169685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169685 -409.73106 -409.73106 78.757784 132.74224 -268.37304 371.90415 -409.73106 0 1169700 -409.73145 -409.73145 30.986781 53.184081 16.197818 23.578444 -409.73145 0 1169800 -409.73152 -409.73152 0.62557362 3.0933631 1.8313302 -3.0479724 -409.73152 0 1169900 -409.73152 -409.73152 1.2418579 1.3447585 2.808656 -0.42784087 -409.73152 0 1170000 -409.73152 -409.73152 1.603701 1.9134023 2.209593 0.68810776 -409.73152 0 1170100 -409.73153 -409.73153 0.12092697 0.98575413 0.076575954 -0.69954917 -409.73153 0 1170200 -409.73153 -409.73153 0.22733886 0.3053208 0.10030725 0.27638854 -409.73153 0 1170290 -409.73153 -409.73153 0.015052996 0.012192838 -0.00086344969 0.033829598 -409.73153 0 Loop time of 27.6152 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 = -409.731057491 -409.731525901 -409.731525901 Force two-norm initial, final = 0.420312 5.10745e-05 Force max component initial, final = 0.316121 2.87534e-05 Final line search alpha, max atom move = 1 2.87534e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.985 | 25.985 | 25.985 | 0.0 | 94.10 Neigh | 0.23876 | 0.23876 | 0.23876 | 0.0 | 0.86 Comm | 0.46007 | 0.46007 | 0.46007 | 0.0 | 1.67 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.00 Other | | 0.93 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1170290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170290 -409.65167 -409.65167 152.27264 -54.162806 -215.49222 726.47295 -409.65167 0 1170300 -409.65288 -409.65288 61.662749 44.614371 82.607725 57.766149 -409.65288 0 1170400 -409.65326 -409.65326 2.1811759 -1.5864728 1.501947 6.6280534 -409.65326 0 1170500 -409.65326 -409.65326 -0.0867512 -0.51219475 -1.0413905 1.2933316 -409.65326 0 1170600 -409.65326 -409.65326 0.1853743 -0.33382048 -0.225546 1.1154894 -409.65326 0 1170700 -409.65326 -409.65326 0.25713031 0.15300169 1.2414781 -0.62308888 -409.65326 0 1170800 -409.65326 -409.65326 0.0068277092 0.012564284 0.0064906409 0.0014282028 -409.65326 0 1170900 -409.65326 -409.65326 -0.00019343069 -0.00033078245 0.0036920367 -0.0039415464 -409.65326 0 1171000 -409.65326 -409.65326 3.5991346e-06 -0.00048058914 -0.00021663738 0.00070802393 -409.65326 0 1171100 -409.65326 -409.65326 8.6229015e-07 1.0683316e-06 7.012642e-07 8.172746e-07 -409.65326 0 1171194 -409.65326 -409.65326 -1.2754427e-08 -1.5042342e-08 -7.4578982e-09 -1.576304e-08 -409.65326 0 Loop time of 41.6423 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 = -409.651666293 -409.653260657 -409.653260657 Force two-norm initial, final = 0.677799 2.24399e-11 Force max component initial, final = 0.617544 1.33978e-11 Final line search alpha, max atom move = 1 1.33978e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.495 | 38.495 | 38.495 | 0.0 | 92.44 Neigh | 0.89482 | 0.89482 | 0.89482 | 0.0 | 2.15 Comm | 0.69757 | 0.69757 | 0.69757 | 0.0 | 1.68 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.00 Other | | 1.552 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171194 -409.54035 -409.54035 212.67713 -232.50485 -159.23537 1029.7716 -409.54035 0 1171200 -409.54239 -409.54239 17.716969 -0.90830769 95.255742 -41.196528 -409.54239 0 1171300 -409.54346 -409.54346 5.2421979 2.8581332 15.368085 -2.4996251 -409.54346 0 1171400 -409.54347 -409.54347 -0.74469729 1.1899371 -0.78593465 -2.6380943 -409.54347 0 1171500 -409.54347 -409.54347 -0.11601427 -0.2814438 0.16534636 -0.23194537 -409.54347 0 1171600 -409.54347 -409.54347 -0.0038518771 -0.0044652168 -0.0041533973 -0.0029370171 -409.54347 0 1171700 -409.54347 -409.54347 -1.369464e-05 -6.891046e-05 4.2743325e-05 -1.4916786e-05 -409.54347 0 1171800 -409.54347 -409.54347 -2.3410676e-07 -2.904811e-06 2.7532954e-06 -5.508047e-07 -409.54347 0 1171860 -409.54347 -409.54347 -2.566616e-08 6.6306558e-08 -7.3874275e-08 -6.9430764e-08 -409.54347 0 Loop time of 30.6345 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 = -409.540346336 -409.54346768 -409.54346768 Force two-norm initial, final = 0.953126 1.14644e-10 Force max component initial, final = 0.875469 6.28166e-11 Final line search alpha, max atom move = 1 6.28166e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.579 | 28.579 | 28.579 | 0.0 | 93.29 Neigh | 0.55505 | 0.55505 | 0.55505 | 0.0 | 1.81 Comm | 0.4409 | 0.4409 | 0.4409 | 0.0 | 1.44 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.00 Other | | 1.058 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171860 -409.406 -409.406 258.74023 -381.40671 -111.07675 1268.7042 -409.406 0 1171900 -409.41035 -409.41035 19.993633 22.201673 27.749314 10.029911 -409.41035 0 1172000 -409.41058 -409.41058 -9.3695845 -9.1448165 -14.439929 -4.5240078 -409.41058 0 1172100 -409.41059 -409.41059 -0.87512471 -0.011128054 -4.6615244 2.0472784 -409.41059 0 1172200 -409.41059 -409.41059 -0.91807889 -1.0459069 -0.5968519 -1.1114778 -409.41059 0 1172300 -409.41059 -409.41059 -0.01152627 -0.025135235 -0.0020361385 -0.0074074382 -409.41059 0 1172386 -409.41059 -409.41059 -4.342974e-05 0.00021359059 -0.00033063882 -1.3240994e-05 -409.41059 0 Loop time of 24.5372 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 = -409.405997217 -409.410587099 -409.410587099 Force two-norm initial, final = 1.1849 6.92296e-07 Force max component initial, final = 1.07878 2.81194e-07 Final line search alpha, max atom move = 1 2.81194e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.321 | 22.321 | 22.321 | 0.0 | 90.97 Neigh | 0.83898 | 0.83898 | 0.83898 | 0.0 | 3.42 Comm | 0.36144 | 0.36144 | 0.36144 | 0.0 | 1.47 Output | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.07 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.00 Other | | 0.9978 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1172386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172386 -409.25875 -409.25875 286.26334 -490.54444 -67.467028 1416.8015 -409.25875 0 1172400 -409.26334 -409.26334 -63.606063 -22.916576 -115.71218 -52.189435 -409.26334 0 1172500 -409.2643 -409.2643 -2.2328764 19.317813 -7.0652656 -18.951176 -409.2643 0 1172600 -409.26432 -409.26432 0.15602017 0.7064571 -0.30504493 0.066648327 -409.26432 0 1172700 -409.26432 -409.26432 -0.042476851 0.37994538 -0.45005148 -0.057324453 -409.26432 0 1172800 -409.26432 -409.26432 0.00063390406 -0.0044641668 -0.015993346 0.022359225 -409.26432 0 1172900 -409.26432 -409.26432 7.2792135e-06 6.5570071e-06 8.7937651e-06 6.4868684e-06 -409.26432 0 1173000 -409.26432 -409.26432 -9.3045633e-09 -2.5519547e-08 1.7196338e-08 -1.9590481e-08 -409.26432 0 1173100 -409.26432 -409.26432 7.8428735e-10 7.0997688e-09 -2.5087342e-08 2.0340435e-08 -409.26432 0 1173109 -409.26432 -409.26432 1.1392707e-08 2.4873593e-09 5.3956535e-09 2.6295109e-08 -409.26432 0 Loop time of 33.5461 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 = -409.258750986 -409.264317047 -409.264317047 Force two-norm initial, final = 1.33581 2.31521e-11 Force max component initial, final = 1.20496 2.23589e-11 Final line search alpha, max atom move = 1 2.23589e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.701 | 30.701 | 30.701 | 0.0 | 91.52 Neigh | 0.96215 | 0.96215 | 0.96215 | 0.0 | 2.87 Comm | 0.60716 | 0.60716 | 0.60716 | 0.0 | 1.81 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.00 Other | | 1.273 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1173109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173109 -409.10823 -409.10823 295.7202 -553.41669 -33.293847 1473.8711 -409.10823 0 1173200 -409.11405 -409.11405 14.021087 27.596908 15.120265 -0.65391214 -409.11405 0 1173300 -409.11409 -409.11409 -2.0733362 -5.2927477 -4.066605 3.139344 -409.11409 0 1173400 -409.1141 -409.1141 -1.5446462 -2.0692284 -0.66206611 -1.902644 -409.1141 0 1173500 -409.1141 -409.1141 -0.12319176 0.10104417 -0.62176304 0.15114358 -409.1141 0 1173600 -409.1141 -409.1141 0.041793851 0.074611032 0.024577579 0.026192943 -409.1141 0 1173700 -409.1141 -409.1141 0.006742499 0.0029379134 0.014212137 0.0030774461 -409.1141 0 1173730 -409.1141 -409.1141 -0.0033294198 -0.011297515 -0.0052928488 0.0066021048 -409.1141 0 Loop time of 28.8219 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 = -409.108230258 -409.114100215 -409.114100215 Force two-norm initial, final = 1.39994 1.32645e-05 Force max component initial, final = 1.25379 9.61564e-06 Final line search alpha, max atom move = 1 9.61564e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.49 | 26.49 | 26.49 | 0.0 | 91.91 Neigh | 0.90678 | 0.90678 | 0.90678 | 0.0 | 3.15 Comm | 0.34621 | 0.34621 | 0.34621 | 0.0 | 1.20 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.00 Other | | 1.078 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1173730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173730 -409.17378 -409.17378 -112.82647 9.6880286 218.43681 -566.60425 -409.17378 0 1173800 -409.17466 -409.17466 -2.9403978 11.142346 -21.423966 1.4604273 -409.17466 0 1173900 -409.17469 -409.17469 0.8760691 5.66569 1.6145843 -4.652067 -409.17469 0 1174000 -409.17469 -409.17469 0.94643714 1.0945375 1.8492807 -0.10450672 -409.17469 0 1174100 -409.17469 -409.17469 0.1118836 0.46750127 0.036296417 -0.1681469 -409.17469 0 1174200 -409.17469 -409.17469 -0.0041178782 0.012300187 -0.034070867 0.0094170457 -409.17469 0 1174300 -409.17469 -409.17469 0.0001956305 0.00048812511 0.00023022721 -0.00013146082 -409.17469 0 1174339 -409.17469 -409.17469 -1.6877375e-05 -1.6741655e-05 -6.5074079e-06 -2.7383063e-05 -409.17469 0 Loop time of 28.5241 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 = -409.173780964 -409.174691989 -409.174691989 Force two-norm initial, final = 0.539704 3.39185e-08 Force max component initial, final = 0.482122 2.33019e-08 Final line search alpha, max atom move = 1 2.33019e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.213 | 26.213 | 26.213 | 0.0 | 91.90 Neigh | 1.039 | 1.039 | 1.039 | 0.0 | 3.64 Comm | 0.34194 | 0.34194 | 0.34194 | 0.0 | 1.20 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.00 Other | | 0.9282 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1174339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174339 -409.02969 -409.02969 275.69067 -584.04173 29.032746 1382.081 -409.02969 0 1174400 -409.03466 -409.03466 66.394101 110.40162 46.774081 42.006602 -409.03466 0 1174500 -409.03478 -409.03478 -11.743816 -4.3192717 -24.894178 -6.0179977 -409.03478 0 1174600 -409.03479 -409.03479 -1.4598371 -0.6609741 -4.6970915 0.97855427 -409.03479 0 1174700 -409.03479 -409.03479 0.094001028 0.12655138 0.050526782 0.10492492 -409.03479 0 1174800 -409.03479 -409.03479 -0.0014228226 -0.018013998 0.0058939913 0.0078515388 -409.03479 0 1174900 -409.03479 -409.03479 -6.9915625e-05 -6.2158312e-05 -8.960478e-05 -5.7983782e-05 -409.03479 0 1175000 -409.03479 -409.03479 -3.9727325e-07 -5.4831153e-07 1.2998182e-07 -7.7349003e-07 -409.03479 0 1175100 -409.03479 -409.03479 9.1385194e-08 7.935699e-08 8.4356536e-08 1.1044205e-07 -409.03479 0 1175171 -409.03479 -409.03479 -7.2335735e-09 -2.3414549e-09 -8.4745205e-09 -1.0884745e-08 -409.03479 0 Loop time of 38.8655 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.029688301 -409.034786969 -409.034786969 Force two-norm initial, final = 1.33185 1.36073e-11 Force max component initial, final = 1.17589 9.25925e-12 Final line search alpha, max atom move = 1 9.25925e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.459 | 35.459 | 35.459 | 0.0 | 91.23 Neigh | 1.4105 | 1.4105 | 1.4105 | 0.0 | 3.63 Comm | 0.51241 | 0.51241 | 0.51241 | 0.0 | 1.32 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.00 Other | | 1.481 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175171 -408.90002 -408.90002 257.9 -566.18436 38.459511 1301.4249 -408.90002 0 1175200 -408.90409 -408.90409 27.71987 49.177345 25.443271 8.5389939 -408.90409 0 1175300 -408.90443 -408.90443 -3.86588 -3.4801493 -10.872831 2.7553398 -408.90443 0 1175400 -408.90444 -408.90444 2.3418192 -0.62569695 5.1197217 2.5314328 -408.90444 0 1175500 -408.90444 -408.90444 0.61894775 0.0059457686 0.37421707 1.4766804 -408.90444 0 1175600 -408.90444 -408.90444 -0.016933055 -0.018281987 -0.014520132 -0.017997046 -408.90444 0 1175700 -408.90444 -408.90444 -0.00021749558 -4.224189e-07 0.00052709148 -0.0011791558 -408.90444 0 1175800 -408.90444 -408.90444 -5.5168744e-05 -0.00015989465 6.7316368e-05 -7.2927951e-05 -408.90444 0 1175900 -408.90444 -408.90444 -3.9341581e-06 -2.1776496e-05 1.2205317e-05 -2.2312957e-06 -408.90444 0 1175948 -408.90444 -408.90444 4.2091762e-08 -1.1279331e-08 -3.0549207e-08 1.6810382e-07 -408.90444 0 Loop time of 36.0148 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 = -408.900019015 -408.904442549 -408.904442549 Force two-norm initial, final = 1.25896 1.90299e-10 Force max component initial, final = 1.10753 1.43037e-10 Final line search alpha, max atom move = 1 1.43037e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.469 | 33.469 | 33.469 | 0.0 | 92.93 Neigh | 0.8412 | 0.8412 | 0.8412 | 0.0 | 2.34 Comm | 0.57894 | 0.57894 | 0.57894 | 0.0 | 1.61 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0017979 | 0.0017979 | 0.0017979 | 0.0 | 0.00 Other | | 1.123 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175948 -408.78576 -408.78576 229.84579 -511.65065 42.473597 1158.7144 -408.78576 0 1176000 -408.7891 -408.7891 -8.6990896 35.602426 -21.579786 -40.11991 -408.7891 0 1176100 -408.78922 -408.78922 -5.7906972 -8.8972321 2.9091986 -11.384058 -408.78922 0 1176200 -408.78922 -408.78922 -0.39462631 -0.4761804 -0.54751012 -0.1601884 -408.78922 0 1176300 -408.78922 -408.78922 0.027969805 0.0027353151 0.00054636611 0.080627734 -408.78922 0 1176400 -408.78922 -408.78922 0.0035111769 0.0038712649 0.0034426196 0.0032196462 -408.78922 0 1176500 -408.78922 -408.78922 1.40286e-05 1.7533727e-05 2.9236622e-06 2.162841e-05 -408.78922 0 1176600 -408.78922 -408.78922 2.6417471e-07 -2.9374792e-08 8.0887504e-08 7.4101142e-07 -408.78922 0 1176700 -408.78922 -408.78922 -9.5094644e-08 -4.4819429e-08 -5.0651989e-08 -1.8981251e-07 -408.78922 0 1176770 -408.78922 -408.78922 -7.236003e-10 5.3460455e-09 1.0131296e-08 -1.7648143e-08 -408.78922 0 Loop time of 37.6937 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 = -408.785764548 -408.789217503 -408.789217503 Force two-norm initial, final = 1.12322 1.83299e-11 Force max component initial, final = 0.98631 1.50205e-11 Final line search alpha, max atom move = 1 1.50205e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.218 | 35.218 | 35.218 | 0.0 | 93.43 Neigh | 0.62656 | 0.62656 | 0.62656 | 0.0 | 1.66 Comm | 0.60918 | 0.60918 | 0.60918 | 0.0 | 1.62 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 1.238 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176770 -408.69086 -408.69086 192.49681 -432.99049 40.078201 970.40271 -408.69086 0 1176800 -408.69307 -408.69307 74.079929 57.604045 102.30354 62.332207 -408.69307 0 1176900 -408.69325 -408.69325 2.4224599 -1.0539119 8.0351943 0.28609734 -408.69325 0 1177000 -408.69326 -408.69326 -1.6982299 -4.8726892 2.1100443 -2.3320449 -408.69326 0 1177100 -408.69326 -408.69326 1.4292128 -0.062090674 3.0444105 1.3053184 -408.69326 0 1177200 -408.69326 -408.69326 0.0026168783 0.0014533952 0.021907052 -0.015509812 -408.69326 0 1177248 -408.69326 -408.69326 0.00016132949 -0.00075995276 0.0008322016 0.00041173962 -408.69326 0 Loop time of 22.5234 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 = -408.690861342 -408.693255751 -408.693255751 Force two-norm initial, final = 0.94201 1.15415e-06 Force max component initial, final = 0.826192 7.08604e-07 Final line search alpha, max atom move = 1 7.08604e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.488 | 20.488 | 20.488 | 0.0 | 90.97 Neigh | 0.77996 | 0.77996 | 0.77996 | 0.0 | 3.46 Comm | 0.37192 | 0.37192 | 0.37192 | 0.0 | 1.65 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.00 Other | | 0.8817 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 70 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 : 1177248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177248 -408.61807 -408.61807 147.341 -336.21498 32.959483 745.2785 -408.61807 0 1177300 -408.61944 -408.61944 -62.654716 -10.274558 -121.20578 -56.483812 -408.61944 0 1177400 -408.61949 -408.61949 1.6469031 3.240711 0.25439943 1.445599 -408.61949 0 1177500 -408.61949 -408.61949 1.3491397 1.0016721 2.3519045 0.69384247 -408.61949 0 1177600 -408.61949 -408.61949 0.30752793 0.056894953 0.37543288 0.49025595 -408.61949 0 1177700 -408.61949 -408.61949 -0.013944773 -0.034378308 0.015996024 -0.023452037 -408.61949 0 1177785 -408.61949 -408.61949 -5.1735825e-06 -1.2222216e-05 9.6789137e-07 -4.2664227e-06 -408.61949 0 Loop time of 24.8137 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 = -408.618074321 -408.619488495 -408.619488495 Force two-norm initial, final = 0.724846 1.79763e-08 Force max component initial, final = 0.634637 1.04105e-08 Final line search alpha, max atom move = 1 1.04105e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.941 | 22.941 | 22.941 | 0.0 | 92.45 Neigh | 0.5156 | 0.5156 | 0.5156 | 0.0 | 2.08 Comm | 0.3789 | 0.3789 | 0.3789 | 0.0 | 1.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.00 Other | | 0.9766 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177785 -408.56927 -408.56927 99.35105 -225.70441 22.809286 500.94827 -408.56927 0 1177800 -408.56981 -408.56981 1.1421728 15.880812 4.9537977 -17.408091 -408.56981 0 1177900 -408.56992 -408.56992 -8.0755914 -4.0852692 -12.648963 -7.4925415 -408.56992 0 1178000 -408.56992 -408.56992 -0.79669441 -0.40862371 -0.20067109 -1.7807884 -408.56992 0 1178100 -408.56992 -408.56992 -0.26232614 -0.3488257 -0.27569379 -0.16245891 -408.56992 0 1178200 -408.56992 -408.56992 0.0066905427 0.019804944 6.7123512e-05 0.00019956079 -408.56992 0 1178232 -408.56992 -408.56992 0.00011070818 -0.00081577605 -0.0009810555 0.0021289561 -408.56992 0 Loop time of 20.6286 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.569273813 -408.569918022 -408.569918022 Force two-norm initial, final = 0.487264 5.31621e-06 Force max component initial, final = 0.426639 1.81307e-06 Final line search alpha, max atom move = 1 1.81307e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 91.90 Neigh | 0.54702 | 0.54702 | 0.54702 | 0.0 | 2.65 Comm | 0.23473 | 0.23473 | 0.23473 | 0.0 | 1.14 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.017285 | 0.017285 | 0.017285 | 0.0 | 0.08 Other | | 0.8718 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 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 : 1178232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178232 -408.54557 -408.54557 52.74538 -103.9078 14.271817 247.87212 -408.54557 0 1178300 -408.54573 -408.54573 -6.2709338 -7.4700103 -12.49114 1.1483492 -408.54573 0 1178400 -408.54574 -408.54574 0.26943649 0.096507779 -0.024287139 0.73608883 -408.54574 0 1178500 -408.54574 -408.54574 -0.2795207 -0.71071717 -0.2767698 0.14892486 -408.54574 0 1178600 -408.54574 -408.54574 -0.32183616 -0.30025199 -0.3332735 -0.33198301 -408.54574 0 1178700 -408.54574 -408.54574 0.00041074978 0.002249727 0.0033052677 -0.0043227453 -408.54574 0 1178718 -408.54574 -408.54574 -4.9429774e-05 0.0011630156 -0.00047672276 -0.00083458214 -408.54574 0 Loop time of 22.2688 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 = -408.545570472 -408.54573536 -408.54573536 Force two-norm initial, final = 0.238998 1.58844e-06 Force max component initial, final = 0.211124 9.9068e-07 Final line search alpha, max atom move = 1 9.9068e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 94.20 Neigh | 0.33337 | 0.33337 | 0.33337 | 0.0 | 1.50 Comm | 0.24897 | 0.24897 | 0.24897 | 0.0 | 1.12 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.01 Other | | 0.7076 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 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 : 1178718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178718 -408.5475 -408.5475 -4.0202517 8.1979862 -1.6193778 -18.639364 -408.5475 0 1178800 -408.54751 -408.54751 1.6940466 2.1329187 2.8808688 0.068352261 -408.54751 0 1178900 -408.54751 -408.54751 0.63770699 0.34852447 1.1051281 0.45946843 -408.54751 0 1179000 -408.54751 -408.54751 -0.24996769 -0.19458248 -0.29309654 -0.26222405 -408.54751 0 1179100 -408.54751 -408.54751 0.12593703 0.22984877 0.26958503 -0.12162271 -408.54751 0 1179200 -408.54751 -408.54751 0.00446151 0.0025924895 0.00028190977 0.010510131 -408.54751 0 1179219 -408.54751 -408.54751 -1.3307547e-05 5.308709e-05 -0.00017864193 8.5632201e-05 -408.54751 0 Loop time of 22.6708 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 = -408.547495631 -408.547509434 -408.547509434 Force two-norm initial, final = 0.0264838 3.26907e-07 Force max component initial, final = 0.0158768 1.52165e-07 Final line search alpha, max atom move = 1 1.52165e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.449 | 21.449 | 21.449 | 0.0 | 94.61 Neigh | 0.093315 | 0.093315 | 0.093315 | 0.0 | 0.41 Comm | 0.27597 | 0.27597 | 0.27597 | 0.0 | 1.22 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.00 Other | | 0.8513 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1179219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179219 -408.57498 -408.57498 -52.292148 128.14701 -11.779329 -273.24413 -408.57498 0 1179300 -408.57519 -408.57519 -0.79805676 2.6168651 -6.2486289 1.2375936 -408.57519 0 1179400 -408.57519 -408.57519 -1.2029892 1.9081306 -3.2166588 -2.3004396 -408.57519 0 1179500 -408.57519 -408.57519 0.19615665 0.5451701 -0.0056690993 0.04896896 -408.57519 0 1179600 -408.57519 -408.57519 -0.011912015 -0.0084548867 0.0061430157 -0.033424173 -408.57519 0 1179700 -408.57519 -408.57519 -0.0027758431 -0.0033086144 -0.0035347573 -0.0014841577 -408.57519 0 1179800 -408.57519 -408.57519 -0.00059155369 -0.0013021587 -0.0006722413 0.00019973897 -408.57519 0 1179900 -408.57519 -408.57519 -8.4006542e-05 -0.00019663955 -4.3586845e-05 -1.1793227e-05 -408.57519 0 1180000 -408.57519 -408.57519 3.6759523e-07 3.6764187e-07 3.3356167e-07 4.0158215e-07 -408.57519 0 1180100 -408.57519 -408.57519 6.8537531e-08 7.7943922e-08 7.7265558e-08 5.0403113e-08 -408.57519 0 1180153 -408.57519 -408.57519 7.6041792e-09 1.461058e-09 1.0379211e-08 1.0972268e-08 -408.57519 0 Loop time of 42.2129 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 = -408.574983932 -408.575190167 -408.575190167 Force two-norm initial, final = 0.268068 1.526e-11 Force max component initial, final = 0.232745 9.34625e-12 Final line search alpha, max atom move = 1 9.34625e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.68 | 39.68 | 39.68 | 0.0 | 94.00 Neigh | 0.40954 | 0.40954 | 0.40954 | 0.0 | 0.97 Comm | 0.5598 | 0.5598 | 0.5598 | 0.0 | 1.33 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.00 Other | | 1.561 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 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 : 1180153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180153 -408.62741 -408.62741 -103.23856 235.95459 -23.192158 -522.4781 -408.62741 0 1180200 -408.62808 -408.62808 -11.345292 20.424582 -4.9816034 -49.478855 -408.62808 0 1180300 -408.62812 -408.62812 -9.1886263 -15.076329 -15.055513 2.5659626 -408.62812 0 1180400 -408.62813 -408.62813 2.6002817 2.1303888 3.9819232 1.6885332 -408.62813 0 1180500 -408.62813 -408.62813 -0.81310628 -0.69039977 -3.0402028 1.2912837 -408.62813 0 1180600 -408.62813 -408.62813 -0.011338036 -0.0075775189 -0.0079431948 -0.018493394 -408.62813 0 1180700 -408.62813 -408.62813 -0.00046351356 -0.0013183099 -0.00066900125 0.00059677047 -408.62813 0 1180800 -408.62813 -408.62813 -1.6385012e-06 3.1869937e-06 -1.0090877e-05 1.9883802e-06 -408.62813 0 1180900 -408.62813 -408.62813 -1.3818753e-09 -3.7586636e-08 1.8895111e-08 1.45459e-08 -408.62813 0 1180981 -408.62813 -408.62813 -4.8423906e-10 4.3155878e-08 3.5910572e-08 -8.0519168e-08 -408.62813 0 Loop time of 40.2645 on 1 procs for 828 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 = -408.627408201 -408.628128462 -408.628128462 Force two-norm initial, final = 0.508287 8.46261e-11 Force max component initial, final = 0.445016 6.85847e-11 Final line search alpha, max atom move = 1 6.85847e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.366 | 36.366 | 36.366 | 0.0 | 90.32 Neigh | 1.8116 | 1.8116 | 1.8116 | 0.0 | 4.50 Comm | 0.56414 | 0.56414 | 0.56414 | 0.0 | 1.40 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 0.00 Other | | 1.52 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71374 ave 71374 max 71374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71374 Ave neighs/atom = 615.293 Neighbor list builds = 160 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 : 1180981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180981 -408.70354 -408.70354 -147.79445 340.69017 -32.970107 -751.10341 -408.70354 0 1181000 -408.70479 -408.70479 -34.014854 -34.996674 -0.18032312 -66.867564 -408.70479 0 1181100 -408.70502 -408.70502 15.96489 3.0377777 16.274873 28.58202 -408.70502 0 1181200 -408.70504 -408.70504 -2.7164746 -2.5994091 -6.5654696 1.015455 -408.70504 0 1181300 -408.70504 -408.70504 1.5206616 0.68059601 0.37035424 3.5110346 -408.70504 0 1181400 -408.70504 -408.70504 -0.12337178 -0.36838136 0.053075336 -0.054809315 -408.70504 0 1181500 -408.70504 -408.70504 -0.018570344 0.09091113 0.20935371 -0.35597587 -408.70504 0 1181600 -408.70504 -408.70504 -0.00053284685 -0.01761509 -0.0047146086 0.020731158 -408.70504 0 1181700 -408.70504 -408.70504 -4.2895657e-05 -0.00018293159 9.3337787e-05 -3.9093168e-05 -408.70504 0 1181800 -408.70504 -408.70504 1.562239e-06 1.407493e-06 1.7398698e-06 1.5393542e-06 -408.70504 0 1181900 -408.70504 -408.70504 1.0931445e-08 8.865304e-09 1.8168539e-08 5.7604909e-09 -408.70504 0 1181916 -408.70504 -408.70504 -8.5608727e-10 -3.6860391e-09 -5.2354483e-09 6.3532256e-09 -408.70504 0 Loop time of 46.5529 on 1 procs for 935 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 = -408.703539855 -408.705037499 -408.705037499 Force two-norm initial, final = 0.730993 8.80676e-12 Force max component initial, final = 0.63968 5.41114e-12 Final line search alpha, max atom move = 1 5.41114e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.805 | 41.805 | 41.805 | 0.0 | 89.80 Neigh | 2.2938 | 2.2938 | 2.2938 | 0.0 | 4.93 Comm | 0.7033 | 0.7033 | 0.7033 | 0.0 | 1.51 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.00 Other | | 1.748 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181916 -408.80139 -408.80139 -190.0141 423.67083 -37.21866 -956.49448 -408.80139 0 1182000 -408.80377 -408.80377 -23.910527 -22.18605 -8.8964781 -40.649051 -408.80377 0 1182100 -408.80384 -408.80384 -2.6295129 -3.0054747 -7.1409548 2.2578909 -408.80384 0 1182200 -408.80385 -408.80385 0.16701583 0.80285303 -1.125981 0.82417548 -408.80385 0 1182300 -408.80385 -408.80385 -0.0044465681 0.035967541 -0.022924751 -0.026382494 -408.80385 0 1182400 -408.80385 -408.80385 0.00085453368 -0.0078400736 -0.011540997 0.021944672 -408.80385 0 1182439 -408.80385 -408.80385 0.0053604229 0.0059700845 -0.0030854779 0.013196662 -408.80385 0 Loop time of 27.0062 on 1 procs for 523 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 = -408.80139259 -408.8038465 -408.8038465 Force two-norm initial, final = 0.927161 1.64111e-05 Force max component initial, final = 0.814483 1.12385e-05 Final line search alpha, max atom move = 1 1.12385e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.111 | 23.111 | 23.111 | 0.0 | 85.58 Neigh | 2.4029 | 2.4029 | 2.4029 | 0.0 | 8.90 Comm | 0.58591 | 0.58591 | 0.58591 | 0.0 | 2.17 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.00 Other | | 0.9045 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 177 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 : 1182439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182439 -408.91803 -408.91803 -225.51884 489.7665 -40.988685 -1125.3343 -408.91803 0 1182500 -408.92138 -408.92138 130.38215 43.00164 155.54918 192.59564 -408.92138 0 1182600 -408.92149 -408.92149 1.2024204 0.55819861 1.7563229 1.2927398 -408.92149 0 1182700 -408.92149 -408.92149 0.11314223 2.4004175 -0.599776 -1.4612148 -408.92149 0 1182800 -408.92149 -408.92149 -0.048726875 0.17252644 0.15045514 -0.4691622 -408.92149 0 1182890 -408.92149 -408.92149 -0.066679397 -0.010850495 -0.037045619 -0.15214208 -408.92149 0 Loop time of 22.412 on 1 procs for 451 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 = -408.918026474 -408.921486877 -408.921486877 Force two-norm initial, final = 1.08798 0.000154087 Force max component initial, final = 0.958078 0.000129546 Final line search alpha, max atom move = 1 0.000129546 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.691 | 20.691 | 20.691 | 0.0 | 92.32 Neigh | 0.73792 | 0.73792 | 0.73792 | 0.0 | 3.29 Comm | 0.2125 | 0.2125 | 0.2125 | 0.0 | 0.95 Output | 0.02049 | 0.02049 | 0.02049 | 0.0 | 0.09 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.00 Other | | 0.7492 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182890 -409.04929 -409.04929 -247.8253 536.50603 -35.688155 -1244.2938 -409.04929 0 1182900 -409.05243 -409.05243 173.71976 195.35546 -279.88926 605.69309 -409.05243 0 1183000 -409.05362 -409.05362 -2.2410663 -3.9648902 1.6378016 -4.3961103 -409.05362 0 1183100 -409.05363 -409.05363 -2.4922437 0.0030178202 -5.787004 -1.692745 -409.05363 0 1183200 -409.05363 -409.05363 -0.23736186 0.2411806 1.0661496 -2.0194158 -409.05363 0 1183272 -409.05363 -409.05363 0.067993327 0.11771894 0.034214844 0.052046196 -409.05363 0 Loop time of 18.8828 on 1 procs for 382 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 = -409.049290417 -409.053631033 -409.053631033 Force two-norm initial, final = 1.20161 0.000153409 Force max component initial, final = 1.05913 0.000100153 Final line search alpha, max atom move = 1 0.000100153 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.398 | 17.398 | 17.398 | 0.0 | 92.14 Neigh | 0.74326 | 0.74326 | 0.74326 | 0.0 | 3.94 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.68 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.00 Other | | 0.612 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1183272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183272 -409.18954 -409.18954 -263.42243 542.48219 -25.756297 -1306.9932 -409.18954 0 1183300 -409.19389 -409.19389 36.717846 47.610487 137.33627 -74.793219 -409.19389 0 1183400 -409.19444 -409.19444 7.8945006 -9.4484789 16.473473 16.658508 -409.19444 0 1183500 -409.19445 -409.19445 0.29076472 -0.81449219 -0.10121948 1.7880058 -409.19445 0 1183600 -409.19445 -409.19445 0.038811406 0.15507703 0.18045378 -0.21909659 -409.19445 0 1183700 -409.19445 -409.19445 -0.0032597522 0.0025503545 0.0022846603 -0.014614272 -409.19445 0 1183800 -409.19445 -409.19445 -0.00023089142 -0.00017999926 -0.00024079668 -0.0002718783 -409.19445 0 1183900 -409.19445 -409.19445 -9.5099548e-06 -6.4602925e-05 1.6539305e-06 3.441913e-05 -409.19445 0 1184000 -409.19445 -409.19445 -8.3454983e-07 8.5341868e-07 -2.5613646e-06 -7.9570355e-07 -409.19445 0 1184029 -409.19445 -409.19445 2.6164918e-08 -6.9370022e-08 -1.0548179e-07 2.5334657e-07 -409.19445 0 Loop time of 36.6437 on 1 procs for 757 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 = -409.189539574 -409.194454976 -409.194454976 Force two-norm initial, final = 1.2558 3.39724e-10 Force max component initial, final = 1.11224 2.15633e-10 Final line search alpha, max atom move = 1 2.15633e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.764 | 33.764 | 33.764 | 0.0 | 92.14 Neigh | 0.78093 | 0.78093 | 0.78093 | 0.0 | 2.13 Comm | 0.61164 | 0.61164 | 0.61164 | 0.0 | 1.67 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.018086 | 0.018086 | 0.018086 | 0.0 | 0.05 Other | | 1.468 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1184029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184029 -409.33154 -409.33154 -261.80637 520.0183 -5.4850931 -1299.9523 -409.33154 0 1184100 -409.3364 -409.3364 14.573932 49.497538 36.442367 -42.21811 -409.3364 0 1184200 -409.33654 -409.33654 3.3965718 0.98620886 2.9343899 6.2691168 -409.33654 0 1184300 -409.33654 -409.33654 -2.8263295 -4.9746947 -3.7108832 0.20658921 -409.33654 0 1184400 -409.33654 -409.33654 1.0547887 4.8101931 0.13709387 -1.7829207 -409.33654 0 1184500 -409.33654 -409.33654 -0.11912948 -0.66309076 -0.95294366 1.258646 -409.33654 0 1184600 -409.33654 -409.33654 0.039415925 0.148255 0.075910395 -0.10591762 -409.33654 0 1184690 -409.33654 -409.33654 -0.012519303 -0.0066080763 -0.0017354321 -0.0292144 -409.33654 0 Loop time of 32.6105 on 1 procs for 661 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 = -409.331544726 -409.336544054 -409.336544054 Force two-norm initial, final = 1.24354 2.57516e-05 Force max component initial, final = 1.10598 2.48598e-05 Final line search alpha, max atom move = 1 2.48598e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.558 | 29.558 | 29.558 | 0.0 | 90.64 Neigh | 1.2392 | 1.2392 | 1.2392 | 0.0 | 3.80 Comm | 0.57997 | 0.57997 | 0.57997 | 0.0 | 1.78 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.06 Modify | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.06 Other | | 1.195 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1184690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184690 -409.46657 -409.46657 -247.73345 452.81957 23.693437 -1219.7134 -409.46657 0 1184700 -409.46979 -409.46979 153.18604 375.97845 -294.40905 377.98872 -409.46979 0 1184800 -409.47101 -409.47101 42.084796 -15.207339 66.983629 74.478097 -409.47101 0 1184900 -409.47107 -409.47107 5.5381874 4.3549827 6.1535979 6.1059817 -409.47107 0 1185000 -409.47107 -409.47107 0.77684569 -1.1781839 2.1928192 1.3159018 -409.47107 0 1185100 -409.47107 -409.47107 0.17613519 0.29809802 0.1198467 0.11046083 -409.47107 0 1185200 -409.47107 -409.47107 -0.0095954467 -0.013575705 -0.0014036297 -0.013807005 -409.47107 0 1185221 -409.47107 -409.47107 0.0049733913 -0.00014084567 0.01262834 0.0024326797 -409.47107 0 Loop time of 26.4677 on 1 procs for 531 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 = -409.46656719 -409.471069201 -409.471069201 Force two-norm initial, final = 1.15709 1.4205e-05 Force max component initial, final = 1.03747 1.07398e-05 Final line search alpha, max atom move = 1 1.07398e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.183 | 24.183 | 24.183 | 0.0 | 91.37 Neigh | 1.0213 | 1.0213 | 1.0213 | 0.0 | 3.86 Comm | 0.34643 | 0.34643 | 0.34643 | 0.0 | 1.31 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.00 Other | | 0.9158 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1185221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185221 -409.58493 -409.58493 -214.70163 346.4598 63.970235 -1054.5349 -409.58493 0 1185300 -409.58825 -409.58825 24.33153 42.081346 19.228192 11.685052 -409.58825 0 1185400 -409.58836 -409.58836 -3.3967342 -4.5791124 -10.945479 5.334389 -409.58836 0 1185500 -409.58836 -409.58836 0.55083137 0.07817405 4.5834879 -3.0091679 -409.58836 0 1185600 -409.58836 -409.58836 0.7739019 0.11559908 -0.50886903 2.7149756 -409.58836 0 1185700 -409.58836 -409.58836 -0.12664099 0.064061594 0.016948467 -0.46093303 -409.58836 0 1185800 -409.58836 -409.58836 -0.0027824801 -0.0081195889 0.0059337079 -0.0061615595 -409.58836 0 1185900 -409.58836 -409.58836 -0.00068338886 -0.0028777246 -0.00089325297 0.001720811 -409.58836 0 1186000 -409.58836 -409.58836 6.3680686e-08 -6.0193891e-07 2.9826062e-06 -2.1896253e-06 -409.58836 0 1186088 -409.58836 -409.58836 1.312626e-08 2.3919444e-08 1.5889857e-08 -4.3052175e-10 -409.58836 0 Loop time of 42.5876 on 1 procs for 867 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 = -409.584927432 -409.588363609 -409.588363609 Force two-norm initial, final = 0.990238 4.15212e-11 Force max component initial, final = 0.896773 2.03329e-11 Final line search alpha, max atom move = 1 2.03329e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.317 | 39.317 | 39.317 | 0.0 | 92.32 Neigh | 1.2822 | 1.2822 | 1.2822 | 0.0 | 3.01 Comm | 0.595 | 0.595 | 0.595 | 0.0 | 1.40 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.00 Other | | 1.391 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186088 -409.67695 -409.67695 -165.4072 203.50324 108.92273 -808.64756 -409.67695 0 1186100 -409.67851 -409.67851 -68.089344 -96.728178 -14.763448 -92.776404 -409.67851 0 1186200 -409.679 -409.679 -0.72180619 -5.5172673 5.6854058 -2.333557 -409.679 0 1186300 -409.67901 -409.67901 -0.82638033 -0.5613078 1.1773327 -3.0951659 -409.67901 0 1186400 -409.67901 -409.67901 -0.074605521 -0.33969828 0.11742596 -0.0015442414 -409.67901 0 1186500 -409.67901 -409.67901 0.030024026 -0.058922962 0.03752931 0.11146573 -409.67901 0 1186600 -409.67901 -409.67901 0.039532568 -0.040441655 0.078021874 0.081017487 -409.67901 0 1186698 -409.67901 -409.67901 -0.0043726301 -0.040140712 0.0072751784 0.019747643 -409.67901 0 Loop time of 29.6234 on 1 procs for 610 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 = -409.676953238 -409.679012784 -409.679012784 Force two-norm initial, final = 0.750631 3.87287e-05 Force max component initial, final = 0.687546 3.41199e-05 Final line search alpha, max atom move = 1 3.41199e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.756 | 27.756 | 27.756 | 0.0 | 93.70 Neigh | 0.60013 | 0.60013 | 0.60013 | 0.0 | 2.03 Comm | 0.41677 | 0.41677 | 0.41677 | 0.0 | 1.41 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.00 Other | | 0.8487 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186698 -409.73467 -409.73467 -108.23399 29.092308 158.62829 -512.42258 -409.73467 0 1186700 -409.73474 -409.73474 -132.01553 -163.7194 -203.43135 -28.895841 -409.73474 0 1186800 -409.73548 -409.73548 -13.515174 -10.540262 -17.050603 -12.954657 -409.73548 0 1186900 -409.73549 -409.73549 0.2923949 0.81731497 0.56505139 -0.50518167 -409.73549 0 1187000 -409.73549 -409.73549 -0.49405448 -0.079133077 -0.49687919 -0.90615116 -409.73549 0 1187100 -409.73549 -409.73549 0.025093292 -0.033263658 -0.26523627 0.3737798 -409.73549 0 1187200 -409.73549 -409.73549 -0.024232554 -0.019605091 -0.01924214 -0.033850432 -409.73549 0 1187300 -409.73549 -409.73549 0.0011587679 -0.014186187 0.0067851227 0.010877368 -409.73549 0 1187400 -409.73549 -409.73549 -0.00036021697 0.00073998713 0.00083125763 -0.0026518957 -409.73549 0 1187416 -409.73549 -409.73549 -1.4387299e-05 -0.0010154338 0.0065119064 -0.0055396345 -409.73549 0 Loop time of 35.0007 on 1 procs for 718 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 = -409.734665396 -409.735492093 -409.735492093 Force two-norm initial, final = 0.479023 8.94363e-06 Force max component initial, final = 0.435624 5.53515e-06 Final line search alpha, max atom move = 1 5.53515e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.327 | 32.327 | 32.327 | 0.0 | 92.36 Neigh | 0.8205 | 0.8205 | 0.8205 | 0.0 | 2.34 Comm | 0.55596 | 0.55596 | 0.55596 | 0.0 | 1.59 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.00 Other | | 1.296 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1187416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187416 -409.75363 -409.75363 -31.632919 -152.09094 212.03631 -154.84413 -409.75363 0 1187500 -409.75375 -409.75375 -0.70630666 -2.5321376 -0.93440539 1.347623 -409.75375 0 1187600 -409.75375 -409.75375 -0.22235369 -0.77587206 0.60281281 -0.49400182 -409.75375 0 1187700 -409.75375 -409.75375 -0.29931527 -0.90724749 0.27084747 -0.2615458 -409.75375 0 1187800 -409.75375 -409.75375 -0.0026344755 -0.028034169 -0.098494826 0.11862557 -409.75375 0 1187900 -409.75375 -409.75375 0.0081200627 -0.0039452827 0.0073316274 0.020973843 -409.75375 0 1188000 -409.75375 -409.75375 0.00075115242 0.00092554971 0.00059489959 0.00073300795 -409.75375 0 1188100 -409.75375 -409.75375 4.4926049e-05 0.00038983801 -8.7013713e-05 -0.00016804615 -409.75375 0 1188200 -409.75375 -409.75375 5.4853606e-10 1.6265929e-08 -3.1688382e-08 1.7068061e-08 -409.75375 0 1188245 -409.75375 -409.75375 2.060485e-10 -3.2743561e-09 5.8556549e-09 -1.9631532e-09 -409.75375 0 Loop time of 39.7131 on 1 procs for 829 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 = -409.753626232 -409.753749432 -409.753749432 Force two-norm initial, final = 0.263375 7.72483e-12 Force max component initial, final = 0.180242 4.97696e-12 Final line search alpha, max atom move = 1 4.97696e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.244 | 37.244 | 37.244 | 0.0 | 93.78 Neigh | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.70 Comm | 0.60583 | 0.60583 | 0.60583 | 0.0 | 1.53 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.06 Other | | 1.564 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1188245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188245 -409.73411 -409.73411 32.980141 -332.51339 254.59806 176.85575 -409.73411 0 1188300 -409.73427 -409.73427 -3.1811531 2.5464733 3.5674589 -15.657391 -409.73427 0 1188400 -409.73428 -409.73428 -0.03637419 -0.60234668 0.90444597 -0.41122187 -409.73428 0 1188500 -409.73428 -409.73428 -0.1583341 -0.21093576 0.036007038 -0.30007357 -409.73428 0 1188600 -409.73428 -409.73428 -0.036594524 -0.038422166 -0.031120504 -0.040240903 -409.73428 0 1188700 -409.73428 -409.73428 -0.00065090284 0.00079838511 -0.0013788339 -0.0013722597 -409.73428 0 1188800 -409.73428 -409.73428 -1.8288294e-06 3.8886872e-07 -9.0470397e-07 -4.9706529e-06 -409.73428 0 1188900 -409.73428 -409.73428 -5.046897e-08 -2.1268948e-07 6.055467e-08 7.2789742e-10 -409.73428 0 1189000 -409.73428 -409.73428 -6.9974417e-09 -9.1231314e-09 -8.0332983e-10 -1.1065864e-08 -409.73428 0 1189011 -409.73428 -409.73428 -3.3614472e-10 9.7679705e-10 -9.8194598e-10 -1.0032852e-09 -409.73428 0 Loop time of 36.6008 on 1 procs for 766 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 = -409.73410686 -409.734276691 -409.734276691 Force two-norm initial, final = 0.390711 2.90868e-12 Force max component initial, final = 0.282647 8.52793e-13 Final line search alpha, max atom move = 1 8.52793e-13 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.263 | 34.263 | 34.263 | 0.0 | 93.61 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 0.81 Comm | 0.68628 | 0.68628 | 0.68628 | 0.0 | 1.88 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.01 Other | | 1.351 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189011 -409.68114 -409.68114 97.238478 -478.35678 284.13604 485.93618 -409.68114 0 1189100 -409.68195 -409.68195 -2.5444472 -2.4311485 -0.85804246 -4.3441507 -409.68195 0 1189200 -409.68195 -409.68195 1.896334 4.3148884 0.059225902 1.3148878 -409.68195 0 1189300 -409.68195 -409.68195 1.0423533 1.1958098 1.3350205 0.59622972 -409.68195 0 1189400 -409.68195 -409.68195 -0.17038078 -0.37528121 -0.03150734 -0.10435379 -409.68195 0 1189500 -409.68195 -409.68195 -5.1717611e-05 4.4928706e-05 -5.2501305e-05 -0.00014758023 -409.68195 0 1189600 -409.68195 -409.68195 -1.4285827e-05 -1.7126723e-05 -1.5745683e-05 -9.9850741e-06 -409.68195 0 1189700 -409.68195 -409.68195 -3.0530537e-07 -3.5522951e-07 -3.2979812e-07 -2.3088849e-07 -409.68195 0 1189781 -409.68195 -409.68195 1.2805567e-08 -5.3370371e-08 6.0665375e-10 9.1180419e-08 -409.68195 0 Loop time of 36.1755 on 1 procs for 770 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 = -409.68114402 -409.681950574 -409.681950574 Force two-norm initial, final = 0.643115 9.04675e-11 Force max component initial, final = 0.413072 7.75011e-11 Final line search alpha, max atom move = 1 7.75011e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.712 | 33.712 | 33.712 | 0.0 | 93.19 Neigh | 0.46036 | 0.46036 | 0.46036 | 0.0 | 1.27 Comm | 0.49958 | 0.49958 | 0.49958 | 0.0 | 1.38 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.01 Other | | 1.502 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1189781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189781 -409.60317 -409.60317 145.89899 -584.19009 301.14512 720.74193 -409.60317 0 1189800 -409.6046 -409.6046 5.0955152 -11.963496 -15.692422 42.942463 -409.6046 0 1189900 -409.60482 -409.60482 1.4418186 3.0421058 1.2354459 0.047903956 -409.60482 0 1190000 -409.60482 -409.60482 1.9217347 0.72370366 2.4066101 2.6348904 -409.60482 0 1190100 -409.60482 -409.60482 0.4422377 0.039061095 0.53321313 0.75443889 -409.60482 0 1190200 -409.60482 -409.60482 0.00094093947 -0.042218176 0.021916389 0.023124605 -409.60482 0 1190300 -409.60482 -409.60482 0.00017134998 -0.00012652816 0.00054528821 9.5289903e-05 -409.60482 0 1190400 -409.60482 -409.60482 1.0708936e-05 1.252473e-05 1.2416909e-05 7.1851684e-06 -409.60482 0 1190457 -409.60482 -409.60482 -1.1542556e-06 -6.2536177e-07 -5.8764986e-07 -2.2497551e-06 -409.60482 0 Loop time of 31.0453 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 = -409.603169432 -409.604816999 -409.604816999 Force two-norm initial, final = 0.853878 2.0584e-09 Force max component initial, final = 0.612717 1.91231e-09 Final line search alpha, max atom move = 1 1.91231e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.159 | 29.159 | 29.159 | 0.0 | 93.92 Neigh | 0.39056 | 0.39056 | 0.39056 | 0.0 | 1.26 Comm | 0.44004 | 0.44004 | 0.44004 | 0.0 | 1.42 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 1.054 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1190457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190457 -409.51002 -409.51002 176.55333 -640.8537 301.49305 869.02065 -409.51002 0 1190500 -409.51223 -409.51223 -19.401472 -80.209333 -9.5149303 31.519848 -409.51223 0 1190600 -409.51232 -409.51232 -2.6645581 -2.68652 -6.0122272 0.70507293 -409.51232 0 1190700 -409.51233 -409.51233 0.022596946 0.14010107 -0.047099119 -0.025211112 -409.51233 0 1190800 -409.51233 -409.51233 0.020435574 0.023674172 0.03012774 0.0075048086 -409.51233 0 1190900 -409.51233 -409.51233 0.00015960393 0.00022393941 0.00020240261 5.2469769e-05 -409.51233 0 1191000 -409.51233 -409.51233 -9.595324e-08 7.5467999e-07 -7.3274514e-07 -3.0979456e-07 -409.51233 0 1191009 -409.51233 -409.51233 -6.3810143e-09 -1.9279336e-07 1.2526675e-07 4.8383567e-08 -409.51233 0 Loop time of 25.5913 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 = -409.510018763 -409.51232546 -409.51232546 Force two-norm initial, final = 0.984048 2.37624e-10 Force max component initial, final = 0.738856 1.63994e-10 Final line search alpha, max atom move = 1 1.63994e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.752 | 23.752 | 23.752 | 0.0 | 92.81 Neigh | 0.59823 | 0.59823 | 0.59823 | 0.0 | 2.34 Comm | 0.31185 | 0.31185 | 0.31185 | 0.0 | 1.22 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.041962 | 0.041962 | 0.041962 | 0.0 | 0.16 Other | | 0.8867 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1191009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191009 -409.41133 -409.41133 192.22053 -648.28849 287.62622 937.32387 -409.41133 0 1191100 -409.4139 -409.4139 -18.95415 -17.725925 -1.790418 -37.346107 -409.4139 0 1191200 -409.41391 -409.41391 -0.51768868 0.41969264 -0.10621178 -1.8665469 -409.41391 0 1191300 -409.41391 -409.41391 -0.12069403 -0.131155 0.42220308 -0.65313016 -409.41391 0 1191400 -409.41391 -409.41391 0.13093194 0.17584983 -0.1650725 0.38201848 -409.41391 0 1191500 -409.41391 -409.41391 -0.00024977631 0.0041038614 0.0043923556 -0.0092455459 -409.41391 0 1191600 -409.41391 -409.41391 -0.0029012987 -0.00074351163 -0.0045250189 -0.0034353656 -409.41391 0 1191700 -409.41391 -409.41391 2.0035926e-07 -5.8048092e-06 -2.01547e-06 8.4213569e-06 -409.41391 0 1191800 -409.41391 -409.41391 -6.8144788e-09 1.081951e-07 -4.4552506e-08 -8.408603e-08 -409.41391 0 1191819 -409.41391 -409.41391 6.7769421e-08 -1.7268098e-07 5.7372634e-08 3.1861661e-07 -409.41391 0 Loop time of 37.3148 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 = -409.411330502 -409.413912781 -409.413912781 Force two-norm initial, final = 1.03299 3.14545e-10 Force max component initial, final = 0.797041 2.70892e-10 Final line search alpha, max atom move = 1 2.70892e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.682 | 34.682 | 34.682 | 0.0 | 92.94 Neigh | 0.84521 | 0.84521 | 0.84521 | 0.0 | 2.27 Comm | 0.50326 | 0.50326 | 0.50326 | 0.0 | 1.35 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019066 | 0.0019066 | 0.0019066 | 0.0 | 0.01 Other | | 1.282 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1191819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191819 -409.31554 -409.31554 186.20561 -615.27003 257.89097 915.99588 -409.31554 0 1191900 -409.31795 -409.31795 -12.89698 -40.343987 -49.028687 50.681733 -409.31795 0 1192000 -409.31796 -409.31796 -0.86961378 -3.6130762 -1.3896137 2.3938485 -409.31796 0 1192100 -409.31796 -409.31796 0.014293379 0.045701061 -0.008962587 0.006141663 -409.31796 0 1192200 -409.31796 -409.31796 -0.0075941438 0.015712202 0.0091589906 -0.047653624 -409.31796 0 1192300 -409.31796 -409.31796 6.534757e-06 7.0015775e-06 5.6563402e-06 6.9463532e-06 -409.31796 0 1192351 -409.31796 -409.31796 7.3499614e-07 1.8537276e-06 1.6706393e-06 -1.3193786e-06 -409.31796 0 Loop time of 24.6044 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 = -409.31554134 -409.317963343 -409.317963343 Force two-norm initial, final = 0.99677 2.45348e-09 Force max component initial, final = 0.779027 1.57723e-09 Final line search alpha, max atom move = 1 1.57723e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.741 | 22.741 | 22.741 | 0.0 | 92.43 Neigh | 0.676 | 0.676 | 0.676 | 0.0 | 2.75 Comm | 0.27344 | 0.27344 | 0.27344 | 0.0 | 1.11 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.017506 | 0.017506 | 0.017506 | 0.0 | 0.07 Other | | 0.8961 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1192351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192351 -409.22942 -409.22942 169.27798 -543.22023 220.137 830.91716 -409.22942 0 1192400 -409.23131 -409.23131 18.616911 51.749585 10.034606 -5.9334569 -409.23131 0 1192500 -409.23138 -409.23138 3.0363452 -8.6553067 6.5748389 11.189503 -409.23138 0 1192600 -409.23138 -409.23138 0.4118668 1.1057239 1.1521531 -1.0222765 -409.23138 0 1192700 -409.23138 -409.23138 -0.026594917 -0.15477647 -0.25428665 0.32927837 -409.23138 0 1192800 -409.23138 -409.23138 0.0034281999 0.00099452934 0.0071698973 0.0021201731 -409.23138 0 1192884 -409.23138 -409.23138 4.1885832e-05 0.00013880765 -5.564867e-05 4.249852e-05 -409.23138 0 Loop time of 24.641 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 = -409.229420565 -409.231377426 -409.231377426 Force two-norm initial, final = 0.89487 3.19415e-07 Force max component initial, final = 0.706779 1.18115e-07 Final line search alpha, max atom move = 1 1.18115e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.783 | 22.783 | 22.783 | 0.0 | 92.46 Neigh | 0.61772 | 0.61772 | 0.61772 | 0.0 | 2.51 Comm | 0.36267 | 0.36267 | 0.36267 | 0.0 | 1.47 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.01 Other | | 0.8765 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192884 -409.15813 -409.15813 141.11212 -444.32783 175.10142 692.56278 -409.15813 0 1192900 -409.15927 -409.15927 -52.238604 -60.489736 34.405732 -130.63181 -409.15927 0 1193000 -409.15947 -409.15947 0.15096271 0.6027766 0.59147676 -0.74136523 -409.15947 0 1193100 -409.15947 -409.15947 1.1407001 0.28383442 2.1893817 0.94888402 -409.15947 0 1193200 -409.15947 -409.15947 0.057007882 0.094410253 0.77488382 -0.69827042 -409.15947 0 1193300 -409.15947 -409.15947 0.029618806 -0.099336385 0.135433 0.052759802 -409.15947 0 1193400 -409.15947 -409.15947 0.011755521 -0.020348002 -0.022874821 0.078489386 -409.15947 0 1193500 -409.15947 -409.15947 0.0016574284 -0.00060271428 0.0055782357 -3.2363736e-06 -409.15947 0 1193513 -409.15947 -409.15947 -0.0011504982 0.016305083 0.0055365743 -0.025293152 -409.15947 0 Loop time of 29.2558 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.158127531 -409.159471101 -409.159471101 Force two-norm initial, final = 0.740575 2.72519e-05 Force max component initial, final = 0.58918 2.15156e-05 Final line search alpha, max atom move = 1 2.15156e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.88 | 26.88 | 26.88 | 0.0 | 91.88 Neigh | 0.7719 | 0.7719 | 0.7719 | 0.0 | 2.64 Comm | 0.60685 | 0.60685 | 0.60685 | 0.0 | 2.07 Output | 0.016687 | 0.016687 | 0.016687 | 0.0 | 0.06 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.07 Other | | 0.9589 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1193513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193513 -409.10537 -409.10537 104.18425 -325.87639 126.91762 511.51151 -409.10537 0 1193600 -409.10611 -409.10611 1.8541328 -13.166216 21.17359 -2.4449756 -409.10611 0 1193700 -409.10611 -409.10611 0.55001026 -1.8212827 1.6823898 1.7889237 -409.10611 0 1193800 -409.10611 -409.10611 -0.32498063 -0.17669187 -0.54819269 -0.25005734 -409.10611 0 1193900 -409.10611 -409.10611 -0.13788756 -0.48606067 0.1563115 -0.083913519 -409.10611 0 1194000 -409.10611 -409.10611 -0.053597435 -0.057006621 -0.051358607 -0.052427077 -409.10611 0 1194100 -409.10611 -409.10611 0.00011018359 -0.026089136 -0.0026591246 0.029078812 -409.10611 0 1194200 -409.10611 -409.10611 -0.00042946033 -0.0015705955 -0.0027060699 0.0029882843 -409.10611 0 1194300 -409.10611 -409.10611 1.2165879e-08 1.1337718e-07 2.8245458e-07 -3.5933412e-07 -409.10611 0 1194400 -409.10611 -409.10611 -4.2166607e-08 -6.2180427e-08 -7.0818412e-08 6.4990166e-09 -409.10611 0 1194500 -409.10611 -409.10611 2.8480364e-09 -4.3635838e-09 2.5874156e-09 1.0320277e-08 -409.10611 0 1194528 -409.10611 -409.10611 3.3628307e-09 2.5587768e-09 5.2512006e-09 2.2785149e-09 -409.10611 0 Loop time of 46.1725 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.105372578 -409.106110695 -409.106110695 Force two-norm initial, final = 0.54579 9.28051e-12 Force max component initial, final = 0.435209 4.46797e-12 Final line search alpha, max atom move = 1 4.46797e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.485 | 43.485 | 43.485 | 0.0 | 94.18 Neigh | 0.43028 | 0.43028 | 0.43028 | 0.0 | 0.93 Comm | 0.62613 | 0.62613 | 0.62613 | 0.0 | 1.36 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.629 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194528 -409.07358 -409.07358 63.560825 -194.54488 74.832585 310.39477 -409.07358 0 1194600 -409.07385 -409.07385 1.8349226 1.2950772 0.18348691 4.0262037 -409.07385 0 1194700 -409.07386 -409.07386 -1.0370705 -1.7761285 -0.71959022 -0.61549287 -409.07386 0 1194800 -409.07386 -409.07386 -0.0012772817 -0.0008265731 -0.0043635866 0.0013583147 -409.07386 0 1194900 -409.07386 -409.07386 -0.00047961563 -0.00050837373 -0.00046091751 -0.00046955565 -409.07386 0 1195000 -409.07386 -409.07386 -6.3313646e-08 -4.6416358e-07 -4.311662e-08 3.1733926e-07 -409.07386 0 1195047 -409.07386 -409.07386 1.0690247e-07 -5.2079526e-08 2.2336917e-07 1.4941777e-07 -409.07386 0 Loop time of 23.9955 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 = -409.073580154 -409.073855646 -409.073855646 Force two-norm initial, final = 0.329587 2.33691e-10 Force max component initial, final = 0.264117 1.90069e-10 Final line search alpha, max atom move = 1 1.90069e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.321 | 22.321 | 22.321 | 0.0 | 93.02 Neigh | 0.36941 | 0.36941 | 0.36941 | 0.0 | 1.54 Comm | 0.30198 | 0.30198 | 0.30198 | 0.0 | 1.26 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.00 Other | | 1.001 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1195047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195047 -409.06409 -409.06409 21.370764 -56.230797 23.132771 97.210318 -409.06409 0 1195100 -409.06413 -409.06413 4.127888 10.657059 2.4923407 -0.76573552 -409.06413 0 1195200 -409.06413 -409.06413 -2.0371448 -3.2407247 -1.4803201 -1.3903897 -409.06413 0 1195300 -409.06413 -409.06413 0.0071853056 0.076740022 -0.080977473 0.025793368 -409.06413 0 1195400 -409.06413 -409.06413 0.012341519 -0.12050462 -0.15879841 0.31632759 -409.06413 0 1195500 -409.06413 -409.06413 0.0027962813 0.0020505088 0.0036676477 0.0026706875 -409.06413 0 1195600 -409.06413 -409.06413 -0.00072793875 -0.00075953232 -0.0004074524 -0.0010168315 -409.06413 0 1195700 -409.06413 -409.06413 1.3614323e-05 -3.326265e-08 2.3306736e-05 1.7569495e-05 -409.06413 0 1195800 -409.06413 -409.06413 1.8952284e-08 -3.3694856e-08 -1.1935269e-08 1.0248698e-07 -409.06413 0 1195900 -409.06413 -409.06413 2.2994099e-09 9.7809149e-09 1.8333922e-09 -4.7160774e-09 -409.06413 0 1195955 -409.06413 -409.06413 3.3855854e-09 1.472285e-08 5.1334156e-09 -9.6995092e-09 -409.06413 0 Loop time of 40.9845 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.064092974 -409.064127591 -409.064127591 Force two-norm initial, final = 0.102202 1.57515e-11 Force max component initial, final = 0.0827216 1.2529e-11 Final line search alpha, max atom move = 1 1.2529e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.914 | 38.914 | 38.914 | 0.0 | 94.95 Neigh | 0.11723 | 0.11723 | 0.11723 | 0.0 | 0.29 Comm | 0.53395 | 0.53395 | 0.53395 | 0.0 | 1.30 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.05 Other | | 1.396 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 1195955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195955 -409.07726 -409.07726 -26.001406 80.69581 -30.17247 -128.52756 -409.07726 0 1196000 -409.07731 -409.07731 1.5939766 0.97222339 2.0627111 1.7469952 -409.07731 0 1196100 -409.07732 -409.07732 0.47529868 0.77436652 0.19812955 0.45339997 -409.07732 0 1196200 -409.07732 -409.07732 0.005129826 -0.082963436 -0.05314199 0.1514949 -409.07732 0 1196300 -409.07732 -409.07732 -0.00032324144 -0.00030781467 -0.00074120444 7.929478e-05 -409.07732 0 1196400 -409.07732 -409.07732 -3.80382e-08 -4.6889464e-07 5.7060409e-07 -2.1582405e-07 -409.07732 0 1196415 -409.07732 -409.07732 1.0598795e-07 7.259426e-08 6.6702308e-08 1.7866727e-07 -409.07732 0 Loop time of 20.9697 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 = -409.077261752 -409.077316538 -409.077316538 Force two-norm initial, final = 0.137099 3.06285e-10 Force max component initial, final = 0.109373 1.52043e-10 Final line search alpha, max atom move = 1 1.52043e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.844 | 19.844 | 19.844 | 0.0 | 94.63 Neigh | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.81 Comm | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.91 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.01 Other | | 0.7619 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196415 -409.11253 -409.11253 -66.598945 214.90742 -80.354602 -334.34965 -409.11253 0 1196500 -409.11286 -409.11286 -7.9060646 -18.672836 -11.758493 6.7131349 -409.11286 0 1196600 -409.11286 -409.11286 1.499622 -0.79612641 1.3055295 3.9894629 -409.11286 0 1196700 -409.11286 -409.11286 0.40005607 0.19834726 1.1256798 -0.12385886 -409.11286 0 1196800 -409.11286 -409.11286 0.14268189 0.26874295 -0.0041746699 0.1634774 -409.11286 0 1196900 -409.11286 -409.11286 -0.001184456 0.0098814132 -0.0064027301 -0.0070320511 -409.11286 0 1197000 -409.11286 -409.11286 0.00018961331 -0.00066229314 -0.00062130203 0.0018524351 -409.11286 0 1197100 -409.11286 -409.11286 6.2537663e-06 -2.6284048e-05 0.00011611867 -7.107332e-05 -409.11286 0 1197200 -409.11286 -409.11286 8.8461721e-08 1.0953382e-07 3.4444917e-08 1.2140643e-07 -409.11286 0 1197225 -409.11286 -409.11286 -5.2074123e-08 1.3260408e-08 -1.1342032e-07 -5.6062457e-08 -409.11286 0 Loop time of 36.6661 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 = -409.11253487 -409.112863362 -409.112863362 Force two-norm initial, final = 0.35742 1.15019e-10 Force max component initial, final = 0.284515 9.65137e-11 Final line search alpha, max atom move = 1 9.65137e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.344 | 34.344 | 34.344 | 0.0 | 93.67 Neigh | 0.34902 | 0.34902 | 0.34902 | 0.0 | 0.95 Comm | 0.39968 | 0.39968 | 0.39968 | 0.0 | 1.09 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.05 Other | | 1.554 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1197225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197225 -409.16838 -409.16838 -106.90682 340.08695 -131.77075 -529.03664 -409.16838 0 1197300 -409.16918 -409.16918 -2.3517097 -21.032667 -3.1609665 17.138504 -409.16918 0 1197400 -409.16919 -409.16919 6.9763256 4.5706034 1.0869632 15.27141 -409.16919 0 1197500 -409.16919 -409.16919 -0.24202025 0.58259263 -0.072606766 -1.2360466 -409.16919 0 1197600 -409.16919 -409.16919 0.10055986 1.2237028 -0.88607911 -0.035944168 -409.16919 0 1197700 -409.16919 -409.16919 -0.010932883 0.017328497 0.002061469 -0.052188614 -409.16919 0 1197795 -409.16919 -409.16919 9.188578e-06 1.3101954e-05 6.8971221e-06 7.5666578e-06 -409.16919 0 Loop time of 26.1665 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 = -409.168384236 -409.169193895 -409.169193895 Force two-norm initial, final = 0.565738 8.6015e-08 Force max component initial, final = 0.450157 2.07267e-08 Final line search alpha, max atom move = 1 2.07267e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.044 | 24.044 | 24.044 | 0.0 | 91.89 Neigh | 0.55108 | 0.55108 | 0.55108 | 0.0 | 2.11 Comm | 0.45931 | 0.45931 | 0.45931 | 0.0 | 1.76 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.00 Other | | 1.111 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1197795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197795 -409.2422 -409.2422 -141.10495 444.1957 -174.59204 -692.91852 -409.2422 0 1197800 -409.24311 -409.24311 -111.42336 -17.571785 -241.6371 -75.061202 -409.24311 0 1197900 -409.24359 -409.24359 -5.2376981 -31.269238 -14.241301 29.797445 -409.24359 0 1198000 -409.2436 -409.2436 -0.13938676 -2.1994816 -0.34996324 2.1312846 -409.2436 0 1198100 -409.2436 -409.2436 0.06687735 0.17428733 0.089106195 -0.062761475 -409.2436 0 1198200 -409.2436 -409.2436 0.00055247472 0.00063509323 0.00044586957 0.00057646136 -409.2436 0 1198231 -409.2436 -409.2436 6.1077388e-06 1.5411863e-05 -0.00011840995 0.00012132131 -409.2436 0 Loop time of 20.3129 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 = -409.242195422 -409.243597299 -409.243597299 Force two-norm initial, final = 0.74068 1.45546e-07 Force max component initial, final = 0.589547 1.03232e-07 Final line search alpha, max atom move = 1 1.03232e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.773 | 18.773 | 18.773 | 0.0 | 92.42 Neigh | 0.58019 | 0.58019 | 0.58019 | 0.0 | 2.86 Comm | 0.31112 | 0.31112 | 0.31112 | 0.0 | 1.53 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.00 Other | | 0.6476 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1198231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198231 -409.33002 -409.33002 -166.26914 534.98783 -218.32563 -815.46963 -409.33002 0 1198300 -409.33197 -409.33197 25.243347 16.40611 77.172449 -17.848518 -409.33197 0 1198400 -409.332 -409.332 -2.0690676 0.78792025 -2.1737758 -4.8213471 -409.332 0 1198500 -409.332 -409.332 -0.68248682 0.16403173 -0.83906185 -1.3724303 -409.332 0 1198600 -409.332 -409.332 -0.15688921 -0.17536535 -0.14674111 -0.14856116 -409.332 0 1198700 -409.332 -409.332 -0.030871575 0.1097042 -0.10072787 -0.10159105 -409.332 0 1198800 -409.332 -409.332 -0.001330348 -0.00084166252 -0.0026681431 -0.00048123849 -409.332 0 1198900 -409.332 -409.332 0.0003647297 -0.00054194101 9.8469627e-05 0.0015376605 -409.332 0 1199000 -409.332 -409.332 -2.1139189e-07 -4.7594718e-07 -4.5194803e-07 2.9371953e-07 -409.332 0 1199076 -409.332 -409.332 -1.9677683e-08 -1.4152565e-08 -2.0698973e-08 -2.4181511e-08 -409.332 0 Loop time of 38.7849 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 = -409.330022077 -409.332001297 -409.332001297 Force two-norm initial, final = 0.879344 3.59657e-11 Force max component initial, final = 0.693729 2.05739e-11 Final line search alpha, max atom move = 1 2.05739e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.299 | 36.299 | 36.299 | 0.0 | 93.59 Neigh | 0.69036 | 0.69036 | 0.69036 | 0.0 | 1.78 Comm | 0.43513 | 0.43513 | 0.43513 | 0.0 | 1.12 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.00 Other | | 1.358 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199076 -409.42645 -409.42645 -181.03729 593.90126 -250.78509 -886.22805 -409.42645 0 1199100 -409.42855 -409.42855 8.2828086 49.17405 30.810522 -55.136145 -409.42855 0 1199200 -409.42883 -409.42883 5.9509226 9.911205 8.2823908 -0.34082794 -409.42883 0 1199300 -409.42884 -409.42884 -0.18139911 -3.2641557 1.3945502 1.3254081 -409.42884 0 1199400 -409.42884 -409.42884 -0.48597252 0.96043775 -1.3251672 -1.0931882 -409.42884 0 1199500 -409.42884 -409.42884 -0.038329635 -0.035763992 -0.024315113 -0.0549098 -409.42884 0 1199600 -409.42884 -409.42884 0.002105415 0.013188979 0.0018367539 -0.0087094881 -409.42884 0 1199700 -409.42884 -409.42884 -5.4897983e-06 -4.4633594e-06 1.2668459e-05 -2.4674494e-05 -409.42884 0 1199729 -409.42884 -409.42884 0.00016332342 0.00018710738 7.3240629e-05 0.00022962225 -409.42884 0 Loop time of 30.2768 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.426451539 -409.428837556 -409.428837556 Force two-norm initial, final = 0.963738 2.65306e-07 Force max component initial, final = 0.753813 1.9534e-07 Final line search alpha, max atom move = 1 1.9534e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.941 | 27.941 | 27.941 | 0.0 | 92.28 Neigh | 0.78658 | 0.78658 | 0.78658 | 0.0 | 2.60 Comm | 0.4497 | 0.4497 | 0.4497 | 0.0 | 1.49 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.01 Other | | 1.098 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1199729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199729 -409.52448 -409.52448 -179.96223 623.78632 -274.78917 -888.88384 -409.52448 0 1199800 -409.5269 -409.5269 -4.2614227 -21.168685 20.373134 -11.988717 -409.5269 0 1199900 -409.52695 -409.52695 5.9520734 7.8092347 -0.36128296 10.408268 -409.52695 0 1200000 -409.52695 -409.52695 -1.310049 2.3691772 -4.2417441 -2.0575802 -409.52695 0 1200100 -409.52695 -409.52695 0.098043454 1.5100914 -0.10285577 -1.1131053 -409.52695 0 1200200 -409.52695 -409.52695 0.061853988 0.15301488 0.0067519976 0.025795088 -409.52695 0 1200300 -409.52695 -409.52695 -5.7177309e-05 -0.00082658767 -0.00080602862 0.0014610844 -409.52695 0 1200400 -409.52695 -409.52695 -0.00018583017 -0.0001264234 -0.00021184942 -0.0002192177 -409.52695 0 1200500 -409.52695 -409.52695 -1.9686574e-07 -2.0577711e-08 5.8820593e-08 -6.2884009e-07 -409.52695 0 1200600 -409.52695 -409.52695 2.0161731e-09 2.826948e-09 -1.5048283e-09 4.7263997e-09 -409.52695 0 1200700 -409.52695 -409.52695 2.6512086e-09 5.8602795e-09 -1.3463451e-09 3.4396913e-09 -409.52695 0 1200746 -409.52695 -409.52695 3.6827903e-09 2.4205743e-09 9.1854631e-09 -5.5766648e-10 -409.52695 0 Loop time of 46.982 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.524480592 -409.5269523 -409.5269523 Force two-norm initial, final = 0.98419 8.28319e-12 Force max component initial, final = 0.755954 7.81197e-12 Final line search alpha, max atom move = 1 7.81197e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.754 | 43.754 | 43.754 | 0.0 | 93.13 Neigh | 1.0044 | 1.0044 | 1.0044 | 0.0 | 2.14 Comm | 0.53134 | 0.53134 | 0.53134 | 0.0 | 1.13 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.002311 | 0.002311 | 0.002311 | 0.0 | 0.00 Other | | 1.689 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200746 -409.61557 -409.61557 -166.29207 608.04308 -288.61672 -818.30256 -409.61557 0 1200800 -409.61764 -409.61764 1.0088134 45.618427 -104.44618 61.854194 -409.61764 0 1200900 -409.61772 -409.61772 0.53351307 -0.69534098 1.8776467 0.41823348 -409.61772 0 1201000 -409.61772 -409.61772 0.70940399 2.4676794 1.188336 -1.5278034 -409.61772 0 1201100 -409.61772 -409.61772 0.21596475 0.14563954 0.38232067 0.11993403 -409.61772 0 1201200 -409.61772 -409.61772 -0.0078907599 -0.10049829 -0.092256396 0.16908241 -409.61772 0 1201300 -409.61772 -409.61772 -0.0010815608 0.007007869 -0.00078926438 -0.0094632868 -409.61772 0 1201370 -409.61772 -409.61772 8.1352472e-06 0.00045170385 -0.00030874161 -0.00011855649 -409.61772 0 Loop time of 28.9352 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615569707 -409.617719125 -409.617719125 Force two-norm initial, final = 0.929564 8.38602e-07 Force max component initial, final = 0.69582 3.83914e-07 Final line search alpha, max atom move = 1 3.83914e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.669 | 26.669 | 26.669 | 0.0 | 92.17 Neigh | 0.73063 | 0.73063 | 0.73063 | 0.0 | 2.53 Comm | 0.44689 | 0.44689 | 0.44689 | 0.0 | 1.54 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 1.087 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201370 -409.69008 -409.69008 -138.00411 546.10571 -292.37839 -667.73965 -409.69008 0 1201400 -409.69138 -409.69138 -26.663151 20.222415 -62.234525 -37.977344 -409.69138 0 1201500 -409.69155 -409.69155 12.975673 11.977053 15.688634 11.26133 -409.69155 0 1201600 -409.69155 -409.69155 -0.42419625 -1.3244263 -0.25729591 0.3091335 -409.69155 0 1201700 -409.69155 -409.69155 0.098566157 -0.3395948 0.49641996 0.13887331 -409.69155 0 1201800 -409.69155 -409.69155 -0.070086337 -0.097077185 -0.04129915 -0.071882675 -409.69155 0 1201900 -409.69155 -409.69155 0.00014396317 7.0135958e-05 0.00025008964 0.00011166391 -409.69155 0 1202000 -409.69155 -409.69155 -1.1274291e-05 -0.00015713686 0.00010556291 1.775107e-05 -409.69155 0 1202049 -409.69155 -409.69155 1.8657507e-06 2.8366016e-06 -1.8426231e-05 2.1186881e-05 -409.69155 0 Loop time of 31.5805 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 = -409.690077586 -409.691553645 -409.691553645 Force two-norm initial, final = 0.796747 2.56949e-08 Force max component initial, final = 0.567715 1.80154e-08 Final line search alpha, max atom move = 1 1.80154e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.107 | 29.107 | 29.107 | 0.0 | 92.17 Neigh | 0.78797 | 0.78797 | 0.78797 | 0.0 | 2.50 Comm | 0.43675 | 0.43675 | 0.43675 | 0.0 | 1.38 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.00 Other | | 1.247 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202049 -409.73849 -409.73849 -89.99509 442.97624 -278.65585 -434.30566 -409.73849 0 1202100 -409.73912 -409.73912 -15.355849 -37.080604 11.683083 -20.670025 -409.73912 0 1202200 -409.73915 -409.73915 -0.31441611 -7.1204362 -2.1169395 8.2941273 -409.73915 0 1202300 -409.73915 -409.73915 0.1808627 0.42935743 -1.3246859 1.4379166 -409.73915 0 1202400 -409.73915 -409.73915 -0.15660036 -0.20941806 -0.11776164 -0.14262136 -409.73915 0 1202500 -409.73915 -409.73915 0.21768852 0.17501399 0.26433145 0.21372012 -409.73915 0 1202600 -409.73915 -409.73915 -0.0062327694 0.0031726697 -0.009439656 -0.012431322 -409.73915 0 1202700 -409.73915 -409.73915 -0.00029714598 -0.004784854 0.0014324711 0.002460945 -409.73915 0 1202800 -409.73915 -409.73915 -2.0815853e-06 1.3759149e-07 -4.728094e-06 -1.6542534e-06 -409.73915 0 1202900 -409.73915 -409.73915 7.1187356e-08 -1.3270786e-07 1.9605646e-07 1.5021346e-07 -409.73915 0 1203000 -409.73915 -409.73915 -1.1092023e-10 -7.9830766e-10 9.7445694e-10 -5.0890996e-10 -409.73915 0 1203032 -409.73915 -409.73915 -2.6109175e-09 -3.7648214e-09 4.7593198e-10 -4.543863e-09 -409.73915 0 Loop time of 45.4081 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.738485261 -409.739154427 -409.739154427 Force two-norm initial, final = 0.591138 5.60873e-12 Force max component initial, final = 0.376578 3.8631e-12 Final line search alpha, max atom move = 1 3.8631e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.203 | 42.203 | 42.203 | 0.0 | 92.94 Neigh | 0.85773 | 0.85773 | 0.85773 | 0.0 | 1.89 Comm | 0.49616 | 0.49616 | 0.49616 | 0.0 | 1.09 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 0.00 Other | | 1.848 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1203032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203032 -409.75276 -409.75276 -23.013525 302.21387 -247.69107 -123.56338 -409.75276 0 1203100 -409.75287 -409.75287 -9.7368659 -6.4376533 -13.373542 -9.3994027 -409.75287 0 1203200 -409.75287 -409.75287 -0.29126759 1.5709254 -1.4530473 -0.99168079 -409.75287 0 1203300 -409.75287 -409.75287 0.029957423 -0.054397301 0.99786506 -0.85359549 -409.75287 0 1203400 -409.75287 -409.75287 -0.1036627 0.047347963 0.30574482 -0.66408089 -409.75287 0 1203500 -409.75287 -409.75287 0.00032600704 -0.00060107817 -0.0013555217 0.0029346211 -409.75287 0 1203583 -409.75287 -409.75287 -0.00093446643 -0.0009344054 -0.00087744081 -0.0009915531 -409.75287 0 Loop time of 25.1423 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752756637 -409.752871715 -409.752871715 Force two-norm initial, final = 0.351189 1.43551e-06 Force max component initial, final = 0.256896 8.42891e-07 Final line search alpha, max atom move = 1 8.42891e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.59 | 23.59 | 23.59 | 0.0 | 93.83 Neigh | 0.16998 | 0.16998 | 0.16998 | 0.0 | 0.68 Comm | 0.44526 | 0.44526 | 0.44526 | 0.0 | 1.77 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.021605 | 0.021605 | 0.021605 | 0.0 | 0.09 Other | | 0.9154 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203583 -409.7283 -409.7283 46.245729 127.35428 -203.88747 215.27038 -409.7283 0 1203600 -409.72845 -409.72845 -29.718901 -45.610805 -24.433284 -19.112613 -409.72845 0 1203700 -409.72848 -409.72848 -3.0856852 -1.7439802 -3.6737727 -3.8393026 -409.72848 0 1203800 -409.72848 -409.72848 -0.28539038 -0.52565201 -0.18103068 -0.14948846 -409.72848 0 1203900 -409.72848 -409.72848 0.013829362 0.16980012 -0.28778174 0.1594697 -409.72848 0 1204000 -409.72848 -409.72848 7.6392825e-05 3.73673e-05 0.00012409697 6.7714204e-05 -409.72848 0 1204100 -409.72848 -409.72848 5.0799845e-09 -1.7140517e-07 1.648378e-07 2.1807328e-08 -409.72848 0 1204196 -409.72848 -409.72848 -1.174447e-09 5.3021957e-09 -5.3820826e-09 -3.4434541e-09 -409.72848 0 Loop time of 27.8208 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 = -409.728295036 -409.728483218 -409.728483218 Force two-norm initial, final = 0.282709 7.7823e-12 Force max component initial, final = 0.182987 4.57556e-12 Final line search alpha, max atom move = 1 4.57556e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.246 | 26.246 | 26.246 | 0.0 | 94.34 Neigh | 0.19831 | 0.19831 | 0.19831 | 0.0 | 0.71 Comm | 0.3497 | 0.3497 | 0.3497 | 0.0 | 1.26 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.08 Other | | 1.005 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1204196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204196 -409.66524 -409.66524 120.8593 -60.239395 -153.95041 576.76771 -409.66524 0 1204200 -409.66588 -409.66588 84.40685 -81.949051 141.51782 193.65178 -409.66588 0 1204300 -409.66625 -409.66625 0.82500905 -0.079963641 -0.42927417 2.9842649 -409.66625 0 1204400 -409.66625 -409.66625 -0.75213349 -0.85907403 -0.51824429 -0.87908215 -409.66625 0 1204500 -409.66625 -409.66625 -0.034370957 -0.023676288 -0.037122495 -0.04231409 -409.66625 0 1204600 -409.66625 -409.66625 0.0280603 0.042841616 0.0100044 0.031334885 -409.66625 0 1204700 -409.66625 -409.66625 0.00066601198 0.0017910375 0.0011098346 -0.00090283618 -409.66625 0 1204800 -409.66625 -409.66625 -0.0034461875 -0.0030287837 -0.0056898726 -0.0016199061 -409.66625 0 1204900 -409.66625 -409.66625 -0.00043998155 0.00061151345 -0.0043906491 0.002459191 -409.66625 0 1205000 -409.66625 -409.66625 6.2520646e-09 -5.8757711e-09 2.6998523e-08 -2.3665582e-09 -409.66625 0 1205100 -409.66625 -409.66625 5.3392763e-08 8.7734506e-08 4.3813215e-08 2.8630567e-08 -409.66625 0 1205152 -409.66625 -409.66625 -7.8967713e-09 -1.7944954e-08 -1.0660102e-08 4.9147417e-09 -409.66625 0 Loop time of 43.9022 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 = -409.66523501 -409.666254879 -409.666254879 Force two-norm initial, final = 0.535755 1.97414e-11 Force max component initial, final = 0.490289 1.52566e-11 Final line search alpha, max atom move = 1 1.52566e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.012 | 41.012 | 41.012 | 0.0 | 93.42 Neigh | 0.73402 | 0.73402 | 0.73402 | 0.0 | 1.67 Comm | 0.49708 | 0.49708 | 0.49708 | 0.0 | 1.13 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.00 Other | | 1.656 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1205152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205152 -409.56853 -409.56853 181.07806 -238.14803 -105.15181 886.53403 -409.56853 0 1205200 -409.5708 -409.5708 -25.460284 -5.1779972 -32.639787 -38.563068 -409.5708 0 1205300 -409.57088 -409.57088 0.98707616 0.19870298 1.0018892 1.7606363 -409.57088 0 1205400 -409.57088 -409.57088 2.4444489 7.4036398 1.4500371 -1.5203303 -409.57088 0 1205500 -409.57088 -409.57088 0.42486249 0.073640046 0.52459033 0.67635708 -409.57088 0 1205600 -409.57088 -409.57088 0.023544551 0.042735023 -0.015782056 0.043680687 -409.57088 0 1205700 -409.57088 -409.57088 -0.1826709 -0.22922631 -0.093888705 -0.22489767 -409.57088 0 1205800 -409.57088 -409.57088 0.030037251 0.056181414 0.019046158 0.014884183 -409.57088 0 1205900 -409.57088 -409.57088 -0.0091940768 -0.0062628582 -0.028922646 0.0076032735 -409.57088 0 1206000 -409.57088 -409.57088 -0.00049210187 -0.00046472911 -0.00020088734 -0.00081068915 -409.57088 0 1206100 -409.57088 -409.57088 1.9965008e-07 1.7704884e-08 4.1738678e-07 1.6385857e-07 -409.57088 0 1206181 -409.57088 -409.57088 -4.6654561e-09 6.1651001e-09 -2.9925569e-08 9.7641004e-09 -409.57088 0 Loop time of 47.1044 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.568526785 -409.570884888 -409.570884888 Force two-norm initial, final = 0.824952 2.76385e-11 Force max component initial, final = 0.75368 2.54447e-11 Final line search alpha, max atom move = 1 2.54447e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.833 | 43.833 | 43.833 | 0.0 | 93.05 Neigh | 0.65186 | 0.65186 | 0.65186 | 0.0 | 1.38 Comm | 0.79352 | 0.79352 | 0.79352 | 0.0 | 1.68 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0023608 | 0.0023608 | 0.0023608 | 0.0 | 0.01 Other | | 1.823 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1206181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206181 -409.44651 -409.44651 234.74961 -386.05978 -57.246732 1147.5553 -409.44651 0 1206200 -409.44979 -409.44979 97.787018 162.66444 82.983388 47.71322 -409.44979 0 1206300 -409.4503 -409.4503 -0.54233609 2.6897278 -12.237938 7.921202 -409.4503 0 1206400 -409.4503 -409.4503 1.52483 3.2138742 0.33489385 1.0257221 -409.4503 0 1206500 -409.4503 -409.4503 1.0018022 -0.59338176 2.5673734 1.0314149 -409.4503 0 1206600 -409.4503 -409.4503 0.11869843 0.13137287 -0.31317554 0.53789795 -409.4503 0 1206700 -409.4503 -409.4503 -0.012670326 0.0027600885 -0.1139401 0.073169033 -409.4503 0 1206800 -409.4503 -409.4503 0.00032597351 0.030005762 0.0042621854 -0.033290027 -409.4503 0 1206900 -409.4503 -409.4503 -0.0013559708 -0.0026263783 -0.00174598 0.00030444601 -409.4503 0 1207000 -409.4503 -409.4503 -2.4407273e-05 -1.3242776e-05 5.0653835e-05 -0.00011063288 -409.4503 0 1207070 -409.4503 -409.4503 -5.1225185e-06 -5.8149845e-06 -7.7076287e-06 -1.8449422e-06 -409.4503 0 Loop time of 40.5531 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 = -409.446510549 -409.450303358 -409.450303358 Force two-norm initial, final = 1.07956 8.73595e-09 Force max component initial, final = 0.975726 6.55448e-09 Final line search alpha, max atom move = 1 6.55448e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.582 | 37.582 | 37.582 | 0.0 | 92.67 Neigh | 0.62319 | 0.62319 | 0.62319 | 0.0 | 1.54 Comm | 0.5422 | 0.5422 | 0.5422 | 0.0 | 1.34 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.06 Other | | 1.783 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1207070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207070 -409.30921 -409.30921 264.86042 -497.95781 -17.836246 1310.3753 -409.30921 0 1207100 -409.31367 -409.31367 -168.40027 -17.236456 -240.97297 -246.99138 -409.31367 0 1207200 -409.31405 -409.31405 -17.318211 -24.756987 -11.936957 -15.260691 -409.31405 0 1207300 -409.31405 -409.31405 3.2861626 1.7781165 6.290157 1.7902142 -409.31405 0 1207400 -409.31405 -409.31405 0.048526216 -0.051037515 0.052761611 0.14385455 -409.31405 0 1207500 -409.31405 -409.31405 0.0013059704 0.00085345203 0.0014331189 0.0016313402 -409.31405 0 1207600 -409.31405 -409.31405 0.00017470935 4.5145513e-05 -0.00067648485 0.0011554674 -409.31405 0 1207700 -409.31405 -409.31405 -2.7842388e-07 3.6720105e-08 3.0618128e-07 -1.178173e-06 -409.31405 0 1207800 -409.31405 -409.31405 4.3468727e-08 -9.581918e-07 -1.5330101e-07 1.241899e-06 -409.31405 0 1207816 -409.31405 -409.31405 -6.9425071e-09 2.1354962e-09 -1.4492641e-08 -8.4703771e-09 -409.31405 0 Loop time of 34.1721 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 = -409.309209465 -409.314052361 -409.314052361 Force two-norm initial, final = 1.24705 6.36578e-11 Force max component initial, final = 1.11438 1.43262e-11 Final line search alpha, max atom move = 1 1.43262e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.735 | 31.735 | 31.735 | 0.0 | 92.87 Neigh | 0.69149 | 0.69149 | 0.69149 | 0.0 | 2.02 Comm | 0.53994 | 0.53994 | 0.53994 | 0.0 | 1.58 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.00 Other | | 1.203 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207816 -409.16645 -409.16645 277.5675 -561.6461 9.8390658 1384.5095 -409.16645 0 1207900 -409.17169 -409.17169 -18.835016 22.162039 -59.554341 -19.112746 -409.17169 0 1208000 -409.17173 -409.17173 -0.028488021 0.15382276 -0.10286738 -0.13641944 -409.17173 0 1208100 -409.17173 -409.17173 -0.82708299 -0.88507804 -0.78361539 -0.81255554 -409.17173 0 1208200 -409.17173 -409.17173 0.059034125 -0.26178442 0.53801143 -0.099124638 -409.17173 0 1208300 -409.17173 -409.17173 0.0052249206 -0.0017383999 -0.014070868 0.03148403 -409.17173 0 1208390 -409.17173 -409.17173 0.0059360224 0.013082391 0.0028187088 0.0019069678 -409.17173 0 Loop time of 26.7239 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.166448761 -409.171725741 -409.171725741 Force two-norm initial, final = 1.32768 1.15404e-05 Force max component initial, final = 1.17768 1.11338e-05 Final line search alpha, max atom move = 1 1.11338e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.349 | 24.349 | 24.349 | 0.0 | 91.11 Neigh | 0.86851 | 0.86851 | 0.86851 | 0.0 | 3.25 Comm | 0.53533 | 0.53533 | 0.53533 | 0.0 | 2.00 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.00 Other | | 0.9691 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1208390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208390 -409.23602 -409.23602 -124.78341 9.2007484 228.68545 -612.23643 -409.23602 0 1208400 -409.2368 -409.2368 15.221216 -106.71576 80.628701 71.750707 -409.2368 0 1208500 -409.23708 -409.23708 0.6824013 -0.12272818 1.3900241 0.77990798 -409.23708 0 1208600 -409.23709 -409.23709 -0.084074586 -0.010529379 -0.9224951 0.68080073 -409.23709 0 1208700 -409.23709 -409.23709 0.13580706 0.11399888 0.58348774 -0.29006545 -409.23709 0 1208800 -409.23709 -409.23709 -0.024983772 -0.11480203 0.03799457 0.001856146 -409.23709 0 1208900 -409.23709 -409.23709 -0.0052746073 -0.0025151657 -0.0093386769 -0.0039699794 -409.23709 0 1209000 -409.23709 -409.23709 -7.2362865e-06 -3.9549503e-06 -1.0821399e-05 -6.9325101e-06 -409.23709 0 1209100 -409.23709 -409.23709 -2.4691529e-06 -4.5714071e-06 -7.0715645e-07 -2.128895e-06 -409.23709 0 1209200 -409.23709 -409.23709 -3.2325697e-09 -5.1956386e-10 -3.8380217e-09 -5.3401235e-09 -409.23709 0 1209225 -409.23709 -409.23709 -2.5572732e-08 -1.5035105e-08 -3.490281e-08 -2.6780282e-08 -409.23709 0 Loop time of 38.1408 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 = -409.236023544 -409.237087087 -409.237087087 Force two-norm initial, final = 0.580766 4.14462e-11 Force max component initial, final = 0.520899 2.96898e-11 Final line search alpha, max atom move = 1 2.96898e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.516 | 35.516 | 35.516 | 0.0 | 93.12 Neigh | 0.75701 | 0.75701 | 0.75701 | 0.0 | 1.98 Comm | 0.59848 | 0.59848 | 0.59848 | 0.0 | 1.57 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.06 Other | | 1.247 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1209225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209225 -409.09926 -409.09926 260.96553 -594.92281 71.544467 1306.2749 -409.09926 0 1209300 -409.10384 -409.10384 25.854439 -37.557067 80.860648 34.259736 -409.10384 0 1209400 -409.10389 -409.10389 3.5113782 3.7112931 5.5386937 1.2841477 -409.10389 0 1209500 -409.10389 -409.10389 -1.0416208 -1.7995376 1.2140551 -2.5393799 -409.10389 0 1209600 -409.10389 -409.10389 0.049293546 0.17760581 -0.059281531 0.02955636 -409.10389 0 1209700 -409.10389 -409.10389 0.14985186 0.11876333 0.2326988 0.098093444 -409.10389 0 1209800 -409.10389 -409.10389 7.0500911e-05 1.8208628e-05 0.00050126475 -0.00030797064 -409.10389 0 1209900 -409.10389 -409.10389 2.4046567e-06 7.0812828e-06 5.8029946e-06 -5.6703075e-06 -409.10389 0 1210000 -409.10389 -409.10389 -2.3666059e-07 -2.9959837e-07 -1.9780249e-07 -2.125809e-07 -409.10389 0 1210100 -409.10389 -409.10389 5.6252539e-09 2.6290551e-09 2.0021817e-08 -5.77511e-09 -409.10389 0 1210156 -409.10389 -409.10389 1.0595335e-09 4.0823534e-11 1.9887803e-09 1.1489966e-09 -409.10389 0 Loop time of 42.8399 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.099260702 -409.103888301 -409.103888301 Force two-norm initial, final = 1.27437 2.9974e-12 Force max component initial, final = 1.11127 1.69209e-12 Final line search alpha, max atom move = 1 1.69209e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.925 | 39.925 | 39.925 | 0.0 | 93.20 Neigh | 0.73448 | 0.73448 | 0.73448 | 0.0 | 1.71 Comm | 0.61767 | 0.61767 | 0.61767 | 0.0 | 1.44 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.00 Other | | 1.56 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1210156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210156 -408.97449 -408.97449 247.34042 -575.42508 75.773595 1241.6727 -408.97449 0 1210200 -408.9784 -408.9784 -9.4265567 -7.1140331 -10.211452 -10.954185 -408.9784 0 1210300 -408.97858 -408.97858 1.7866231 6.7069556 0.32927881 -1.6763651 -408.97858 0 1210400 -408.97858 -408.97858 1.0213877 2.1231217 0.0494859 0.89155536 -408.97858 0 1210500 -408.97858 -408.97858 0.48525079 -0.058260605 1.206202 0.30781097 -408.97858 0 1210600 -408.97858 -408.97858 -0.033387331 -0.022687202 -0.064851311 -0.01262348 -408.97858 0 1210700 -408.97858 -408.97858 -0.00013853487 4.7196972e-05 0.00026233747 -0.00072513905 -408.97858 0 1210800 -408.97858 -408.97858 -1.452837e-05 -6.3706761e-05 -3.9570064e-05 5.9691716e-05 -408.97858 0 1210900 -408.97858 -408.97858 3.6193838e-08 -3.684071e-08 8.7272226e-08 5.8149997e-08 -408.97858 0 1211000 -408.97858 -408.97858 -9.2131987e-09 -9.406022e-09 9.1490452e-09 -2.7382619e-08 -408.97858 0 1211100 -408.97858 -408.97858 2.2350916e-09 3.0027128e-09 2.213269e-09 1.4892929e-09 -408.97858 0 1211147 -408.97858 -408.97858 -8.7072305e-10 -1.1661314e-09 -6.7105621e-10 -7.7498151e-10 -408.97858 0 Loop time of 45.4746 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 = -408.974492172 -408.978583731 -408.978583731 Force two-norm initial, final = 1.2145 2.38793e-12 Force max component initial, final = 1.05655 9.92742e-13 Final line search alpha, max atom move = 1 9.92742e-13 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.41 | 42.41 | 42.41 | 0.0 | 93.26 Neigh | 0.673 | 0.673 | 0.673 | 0.0 | 1.48 Comm | 0.54996 | 0.54996 | 0.54996 | 0.0 | 1.21 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 0.00 Other | | 1.839 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211147 -408.86387 -408.86387 220.8843 -521.95905 72.31394 1112.298 -408.86387 0 1211200 -408.86701 -408.86701 -12.703952 -9.0221028 -7.9837758 -21.105978 -408.86701 0 1211300 -408.8671 -408.8671 -3.2772348 -11.880297 -15.529636 17.578228 -408.8671 0 1211400 -408.8671 -408.8671 0.52474786 -0.077028554 -0.068421607 1.7196938 -408.8671 0 1211500 -408.8671 -408.8671 0.31962198 -1.2056833 1.1981069 0.96644237 -408.8671 0 1211600 -408.8671 -408.8671 0.092666286 0.16573999 0.030954087 0.081304779 -408.8671 0 1211633 -408.8671 -408.8671 -0.00077078452 -0.013811475 -0.029844699 0.04134382 -408.8671 0 Loop time of 22.4559 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 = -408.863873677 -408.867104074 -408.867104074 Force two-norm initial, final = 1.09007 6.35571e-05 Force max component initial, final = 0.946674 3.51833e-05 Final line search alpha, max atom move = 1 3.51833e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.47 | 20.47 | 20.47 | 0.0 | 91.15 Neigh | 0.83307 | 0.83307 | 0.83307 | 0.0 | 3.71 Comm | 0.21314 | 0.21314 | 0.21314 | 0.0 | 0.95 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.041865 | 0.041865 | 0.041865 | 0.0 | 0.19 Other | | 0.898 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1211633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211633 -408.77163 -408.77163 186.4926 -440.56117 64.310127 935.72883 -408.77163 0 1211700 -408.77385 -408.77385 17.392588 66.775887 -24.270952 9.6728284 -408.77385 0 1211800 -408.77389 -408.77389 -3.1441494 -2.1730758 -3.3738785 -3.8854938 -408.77389 0 1211900 -408.77389 -408.77389 1.4238523 0.67936437 3.8018771 -0.20968443 -408.77389 0 1212000 -408.77389 -408.77389 0.056563352 -0.070659433 0.14341718 0.096932307 -408.77389 0 1212100 -408.77389 -408.77389 0.0029997847 0.0029142937 0.0052632273 0.00082183324 -408.77389 0 1212200 -408.77389 -408.77389 0.00031545582 0.0001930632 0.00030407836 0.00044922589 -408.77389 0 1212300 -408.77389 -408.77389 6.8940335e-08 2.2701611e-06 1.8465258e-06 -3.9098659e-06 -408.77389 0 1212400 -408.77389 -408.77389 -1.1042624e-08 1.1769083e-07 -1.3087887e-07 -1.9939832e-08 -408.77389 0 1212462 -408.77389 -408.77389 4.5860795e-09 8.0737195e-09 6.5296694e-10 5.0315522e-09 -408.77389 0 Loop time of 39.4967 on 1 procs for 829 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 = -408.771630921 -408.773888024 -408.773888024 Force two-norm initial, final = 0.917396 9.23767e-12 Force max component initial, final = 0.796556 6.87528e-12 Final line search alpha, max atom move = 1 6.87528e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.138 | 37.138 | 37.138 | 0.0 | 94.03 Neigh | 0.62724 | 0.62724 | 0.62724 | 0.0 | 1.59 Comm | 0.38946 | 0.38946 | 0.38946 | 0.0 | 0.99 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.00 Other | | 1.339 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1212462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212462 -408.70078 -408.70078 143.44594 -340.78136 50.874645 720.24454 -408.70078 0 1212500 -408.70204 -408.70204 14.842308 27.96458 -8.3422979 24.904642 -408.70204 0 1212600 -408.70211 -408.70211 -0.96624154 -0.8083346 1.6700797 -3.7604698 -408.70211 0 1212700 -408.70211 -408.70211 -0.073509728 0.39410279 1.992589 -2.607221 -408.70211 0 1212800 -408.70211 -408.70211 -0.75521333 -1.4525878 -0.98776077 0.17470857 -408.70211 0 1212900 -408.70211 -408.70211 -0.30005605 -0.23988684 -0.3965185 -0.2637628 -408.70211 0 1213000 -408.70211 -408.70211 -0.018626057 -0.0010169422 -0.0050558931 -0.049805335 -408.70211 0 1213100 -408.70211 -408.70211 0.00033878176 0.0044663886 0.0078999054 -0.011349949 -408.70211 0 1213200 -408.70211 -408.70211 -0.00071820699 -0.00070694645 -0.00071376151 -0.000733913 -408.70211 0 1213300 -408.70211 -408.70211 2.3692264e-08 1.4133543e-07 -6.1807795e-08 -8.4508474e-09 -408.70211 0 1213400 -408.70211 -408.70211 -7.9555118e-09 6.2591896e-09 -2.0932372e-08 -9.193353e-09 -408.70211 0 1213467 -408.70211 -408.70211 3.9782056e-09 1.0497217e-08 1.9264681e-09 -4.8906825e-10 -408.70211 0 Loop time of 48.1851 on 1 procs for 1005 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 = -408.700775847 -408.702114323 -408.702114323 Force two-norm initial, final = 0.706842 9.36187e-12 Force max component initial, final = 0.613226 8.93985e-12 Final line search alpha, max atom move = 1 8.93985e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.159 | 45.159 | 45.159 | 0.0 | 93.72 Neigh | 0.54305 | 0.54305 | 0.54305 | 0.0 | 1.13 Comm | 0.69675 | 0.69675 | 0.69675 | 0.0 | 1.45 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0023086 | 0.0023086 | 0.0023086 | 0.0 | 0.00 Other | | 1.784 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1213467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213467 -408.65334 -408.65334 96.536846 -229.32981 35.659243 483.2811 -408.65334 0 1213500 -408.6539 -408.6539 -2.0377357 -7.1181475 -3.6223581 4.6272985 -408.6539 0 1213600 -408.65395 -408.65395 0.2063752 0.4135309 0.072793875 0.13280081 -408.65395 0 1213700 -408.65395 -408.65395 0.42727063 0.32641245 0.43483628 0.52056317 -408.65395 0 1213800 -408.65395 -408.65395 0.026088009 -0.021833359 -0.034920149 0.13501753 -408.65395 0 1213900 -408.65395 -408.65395 -0.0078794106 -0.010560445 -0.00697164 -0.006106147 -408.65395 0 Loop time of 21.3864 on 1 procs for 433 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 = -408.653338525 -408.653945818 -408.653945818 Force two-norm initial, final = 0.47473 1.20286e-05 Force max component initial, final = 0.411528 8.99412e-06 Final line search alpha, max atom move = 1 8.99412e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 91.32 Neigh | 0.62946 | 0.62946 | 0.62946 | 0.0 | 2.94 Comm | 0.29994 | 0.29994 | 0.29994 | 0.0 | 1.40 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.01 Other | | 0.9257 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213900 -408.63053 -408.63053 47.820302 -106.72452 16.28046 233.90497 -408.63053 0 1214000 -408.63068 -408.63068 -1.1953401 -3.9713193 -1.0532024 1.4385014 -408.63068 0 1214100 -408.63068 -408.63068 0.038632057 1.445165 -1.2933241 -0.035944697 -408.63068 0 1214200 -408.63068 -408.63068 0.80138953 1.2112659 1.2834971 -0.090594421 -408.63068 0 1214300 -408.63068 -408.63068 -0.078133158 -0.13942292 -0.069106384 -0.02587017 -408.63068 0 1214400 -408.63068 -408.63068 -0.0065315202 -0.010201878 -0.0073991429 -0.0019935399 -408.63068 0 1214500 -408.63068 -408.63068 -9.0596857e-06 -1.9547865e-05 -9.0002971e-06 1.3691044e-06 -408.63068 0 1214545 -408.63068 -408.63068 2.8156288e-06 2.4743594e-06 3.8955058e-06 2.0770213e-06 -408.63068 0 Loop time of 30.9052 on 1 procs for 645 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 = -408.630529724 -408.630681291 -408.630681291 Force two-norm initial, final = 0.228749 6.16146e-09 Force max component initial, final = 0.199195 3.31753e-09 Final line search alpha, max atom move = 1 3.31753e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.085 | 29.085 | 29.085 | 0.0 | 94.11 Neigh | 0.23654 | 0.23654 | 0.23654 | 0.0 | 0.77 Comm | 0.43589 | 0.43589 | 0.43589 | 0.0 | 1.41 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.00 Other | | 1.146 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 615.914 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 : 1214545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214545 -408.63294 -408.63294 -0.8361467 14.999027 2.3474612 -19.854928 -408.63294 0 1214600 -408.63295 -408.63295 3.7305213 6.2054938 2.6692046 2.3168656 -408.63295 0 1214700 -408.63295 -408.63295 0.98965329 -0.38964523 0.2147358 3.1438693 -408.63295 0 1214800 -408.63295 -408.63295 0.4204408 -0.47911238 0.85388283 0.88655194 -408.63295 0 1214900 -408.63295 -408.63295 0.26758019 0.22838627 0.21809145 0.35626285 -408.63295 0 1215000 -408.63295 -408.63295 0.0030594928 0.0025418123 0.0067577758 -0.00012110976 -408.63295 0 1215100 -408.63295 -408.63295 3.559419e-06 1.0146361e-05 -5.5817258e-06 6.1136223e-06 -408.63295 0 1215200 -408.63295 -408.63295 7.0599089e-08 1.1773502e-08 1.1486197e-07 8.5161798e-08 -408.63295 0 1215267 -408.63295 -408.63295 -8.7445324e-09 -3.1157975e-09 -9.7740192e-09 -1.334378e-08 -408.63295 0 Loop time of 34.2683 on 1 procs for 722 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 = -408.632936363 -408.632949912 -408.632949912 Force two-norm initial, final = 0.0291236 1.45188e-11 Force max component initial, final = 0.0169094 1.13642e-11 Final line search alpha, max atom move = 1 1.13642e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.395 | 32.395 | 32.395 | 0.0 | 94.53 Neigh | 0.099406 | 0.099406 | 0.099406 | 0.0 | 0.29 Comm | 0.41064 | 0.41064 | 0.41064 | 0.0 | 1.20 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.06 Modify | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.07 Other | | 1.32 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 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 : 1215267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215267 -408.66046 -408.66046 -55.372967 130.33334 -20.901306 -275.55093 -408.66046 0 1215300 -408.66065 -408.66065 -37.084125 -46.409385 -21.227806 -43.615183 -408.66065 0 1215400 -408.66067 -408.66067 -3.6109894 -4.184306 -8.9750694 2.3264072 -408.66067 0 1215500 -408.66067 -408.66067 2.4863891 3.3277341 2.405691 1.7257422 -408.66067 0 1215600 -408.66067 -408.66067 0.14836889 0.24073055 0.61095939 -0.40658328 -408.66067 0 1215700 -408.66067 -408.66067 0.0038959282 0.048904096 -0.078153694 0.040937382 -408.66067 0 1215800 -408.66067 -408.66067 0.00071186015 -0.001241109 0.002110875 0.0012658144 -408.66067 0 1215900 -408.66067 -408.66067 7.9189284e-06 8.6473007e-06 1.2760535e-05 2.3489495e-06 -408.66067 0 1216000 -408.66067 -408.66067 6.6385525e-08 9.2059648e-08 1.84479e-07 -7.7382074e-08 -408.66067 0 1216044 -408.66067 -408.66067 7.724151e-09 3.9071672e-08 -7.0074522e-08 5.4175302e-08 -408.66067 0 Loop time of 37.5886 on 1 procs for 777 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 = -408.660464258 -408.660672448 -408.660672448 Force two-norm initial, final = 0.270883 9.97258e-11 Force max component initial, final = 0.234672 5.96768e-11 Final line search alpha, max atom move = 1 5.96768e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.983 | 34.983 | 34.983 | 0.0 | 93.07 Neigh | 0.63497 | 0.63497 | 0.63497 | 0.0 | 1.69 Comm | 0.50279 | 0.50279 | 0.50279 | 0.0 | 1.34 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.06 Other | | 1.445 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216044 -408.71243 -408.71243 -100.70566 245.71539 -36.049176 -511.78319 -408.71243 0 1216100 -408.7131 -408.7131 3.5406893 4.337479 -15.10099 21.385579 -408.7131 0 1216200 -408.71313 -408.71313 0.88447326 3.8977679 3.5477176 -4.7920657 -408.71313 0 1216300 -408.71314 -408.71314 0.59290133 -0.088890899 -0.35490138 2.2224963 -408.71314 0 1216400 -408.71314 -408.71314 0.30078306 2.571836 0.52402225 -2.193509 -408.71314 0 1216500 -408.71314 -408.71314 0.032736286 0.073166015 0.029095326 -0.004052482 -408.71314 0 1216600 -408.71314 -408.71314 -0.012856929 -0.015534363 0.00096380377 -0.024000229 -408.71314 0 1216700 -408.71314 -408.71314 -0.0047275869 0.018710059 -0.016651177 -0.016241642 -408.71314 0 1216771 -408.71314 -408.71314 -0.012619948 -0.0010305037 -0.0088399704 -0.027989369 -408.71314 0 Loop time of 35.9606 on 1 procs for 727 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 = -408.712430794 -408.713135645 -408.713135645 Force two-norm initial, final = 0.503722 2.5128e-05 Force max component initial, final = 0.435834 2.38369e-05 Final line search alpha, max atom move = 1 2.38369e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.134 | 32.134 | 32.134 | 0.0 | 89.36 Neigh | 1.8017 | 1.8017 | 1.8017 | 0.0 | 5.01 Comm | 0.67378 | 0.67378 | 0.67378 | 0.0 | 1.87 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.06 Other | | 1.328 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 Neighbor list builds = 150 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 : 1216771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216771 -408.78744 -408.78744 -144.1512 351.71122 -50.740169 -733.42466 -408.78744 0 1216800 -408.78875 -408.78875 -14.401615 -17.029279 16.811294 -42.986861 -408.78875 0 1216900 -408.78888 -408.78888 -9.5706062 -19.604873 -19.965052 10.858106 -408.78888 0 1217000 -408.78889 -408.78889 -1.5024282 -1.6004718 -5.2745043 2.3676915 -408.78889 0 1217100 -408.78889 -408.78889 -0.7299383 -0.37631123 -2.1025094 0.2890057 -408.78889 0 1217200 -408.78889 -408.78889 -0.020114161 -0.060433357 -0.027969273 0.028060146 -408.78889 0 1217300 -408.78889 -408.78889 -0.00061559656 -0.00020840458 0.0040483868 -0.0056867719 -408.78889 0 1217400 -408.78889 -408.78889 0.00021469738 0.00021056749 0.00011676014 0.00031676451 -408.78889 0 1217500 -408.78889 -408.78889 6.0607099e-08 2.7191176e-06 -3.9510891e-06 1.4137927e-06 -408.78889 0 1217600 -408.78889 -408.78889 1.142903e-08 -5.7153957e-08 4.3777518e-08 4.766353e-08 -408.78889 0 1217700 -408.78889 -408.78889 1.5665403e-09 -2.7084751e-09 1.0160135e-08 -2.7520391e-09 -408.78889 0 1217781 -408.78889 -408.78889 1.5065443e-09 9.7903768e-09 6.5352132e-09 -1.1805957e-08 -408.78889 0 Loop time of 47.3279 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 = -408.787438638 -408.788888385 -408.788888385 Force two-norm initial, final = 0.721361 1.60028e-11 Force max component initial, final = 0.624522 1.00537e-11 Final line search alpha, max atom move = 1 1.00537e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43 | 43 | 43 | 0.0 | 90.86 Neigh | 1.7601 | 1.7601 | 1.7601 | 0.0 | 3.72 Comm | 0.8644 | 0.8644 | 0.8644 | 0.0 | 1.83 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0022538 | 0.0022538 | 0.0022538 | 0.0 | 0.00 Other | | 1.701 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 1217781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217781 -408.88329 -408.88329 -187.13235 433.02097 -62.65404 -931.76397 -408.88329 0 1217800 -408.88526 -408.88526 -43.73901 -53.164172 -6.2366888 -71.81617 -408.88526 0 1217900 -408.88564 -408.88564 0.7561389 -2.0845065 8.7100508 -4.3571276 -408.88564 0 1218000 -408.88565 -408.88565 -0.91808514 -1.0333453 -2.1071367 0.38622654 -408.88565 0 1218100 -408.88565 -408.88565 -1.9335051 -1.3027622 -2.4837803 -2.0139728 -408.88565 0 1218200 -408.88565 -408.88565 -0.0033400037 0.20821899 0.16164604 -0.37988505 -408.88565 0 1218300 -408.88565 -408.88565 -0.015973481 -0.025047665 -0.011389211 -0.011483569 -408.88565 0 1218400 -408.88565 -408.88565 -0.00095165397 -0.0054671967 -0.0088916254 0.01150386 -408.88565 0 1218500 -408.88565 -408.88565 6.0434618e-07 2.0613364e-05 1.4412372e-05 -3.3212697e-05 -408.88565 0 1218600 -408.88565 -408.88565 -7.2255048e-07 -5.5655019e-07 -8.153303e-07 -7.9577095e-07 -408.88565 0 1218688 -408.88565 -408.88565 5.5688384e-09 1.4158022e-08 1.0810732e-08 -8.2622387e-09 -408.88565 0 Loop time of 41.9813 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 = -408.883292102 -408.885648007 -408.885648007 Force two-norm initial, final = 0.911185 1.93627e-11 Force max component initial, final = 0.7933 1.20497e-11 Final line search alpha, max atom move = 1 1.20497e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.862 | 38.862 | 38.862 | 0.0 | 92.57 Neigh | 0.97541 | 0.97541 | 0.97541 | 0.0 | 2.32 Comm | 0.58482 | 0.58482 | 0.58482 | 0.0 | 1.39 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.05 Modify | 0.002032 | 0.002032 | 0.002032 | 0.0 | 0.00 Other | | 1.536 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218688 -408.99676 -408.99676 -216.24649 506.08418 -69.470782 -1085.3529 -408.99676 0 1218700 -408.99931 -408.99931 -124.35777 -127.39189 -46.446831 -199.23459 -408.99931 0 1218800 -408.99998 -408.99998 21.594463 23.885797 11.935133 28.962459 -408.99998 0 1218900 -409.00003 -409.00003 -2.6085707 -7.7923198 -2.6190621 2.5856697 -409.00003 0 1219000 -409.00003 -409.00003 1.7255777 2.9949003 1.6986163 0.48321635 -409.00003 0 1219100 -409.00003 -409.00003 -1.3506696 -2.8502408 -1.6675348 0.46576668 -409.00003 0 1219200 -409.00003 -409.00003 -0.1009022 -0.13262306 -0.023043424 -0.14704012 -409.00003 0 1219275 -409.00003 -409.00003 0.062708492 0.10802746 0.14028907 -0.060191052 -409.00003 0 Loop time of 28.7605 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 = -408.996762472 -409.000032534 -409.000032534 Force two-norm initial, final = 1.06211 0.000161761 Force max component initial, final = 0.923899 0.000119407 Final line search alpha, max atom move = 1 0.000119407 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.174 | 25.174 | 25.174 | 0.0 | 87.53 Neigh | 2.1963 | 2.1963 | 2.1963 | 0.0 | 7.64 Comm | 0.48284 | 0.48284 | 0.48284 | 0.0 | 1.68 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.00 Other | | 0.9059 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 192 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 : 1219275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219275 -409.12332 -409.12332 -237.77035 547.34237 -69.718231 -1190.9352 -409.12332 0 1219300 -409.12681 -409.12681 28.170475 62.560003 30.753906 -8.8024827 -409.12681 0 1219400 -409.12732 -409.12732 -7.5581962 -40.458528 -27.070186 44.854126 -409.12732 0 1219500 -409.12735 -409.12735 -5.7890543 -8.7176844 -4.9470706 -3.7024081 -409.12735 0 1219600 -409.12735 -409.12735 -0.69351754 -3.3436419 -2.5684007 3.8314899 -409.12735 0 1219700 -409.12735 -409.12735 0.091428301 -0.27421474 0.3662122 0.18228744 -409.12735 0 1219800 -409.12735 -409.12735 0.0087458452 0.0025789044 0.0084506375 0.015207994 -409.12735 0 1219900 -409.12735 -409.12735 0.00034047455 0.00023782782 0.00033011038 0.00045348544 -409.12735 0 1220000 -409.12735 -409.12735 3.7055366e-06 7.4267938e-07 -1.5836246e-08 1.0389767e-05 -409.12735 0 1220100 -409.12735 -409.12735 6.7546265e-09 5.2966873e-09 -3.9443209e-09 1.8911513e-08 -409.12735 0 1220200 -409.12735 -409.12735 4.5797438e-09 1.1522146e-08 6.4898147e-09 -4.2727297e-09 -409.12735 0 1220218 -409.12735 -409.12735 6.8035366e-09 1.0879174e-08 2.1739928e-09 7.3574426e-09 -409.12735 0 Loop time of 44.802 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.123315098 -409.127348616 -409.127348616 Force two-norm initial, final = 1.16281 1.16392e-11 Force max component initial, final = 1.01357 9.25449e-12 Final line search alpha, max atom move = 1 9.25449e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.17 | 40.17 | 40.17 | 0.0 | 89.66 Neigh | 2.2013 | 2.2013 | 2.2013 | 0.0 | 4.91 Comm | 0.71854 | 0.71854 | 0.71854 | 0.0 | 1.60 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.00 Other | | 1.709 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 182 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 : 1220218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220218 -409.25688 -409.25688 -250.3796 553.93595 -65.943019 -1239.1317 -409.25688 0 1220300 -409.26122 -409.26122 20.246122 22.573477 -47.656879 85.821769 -409.26122 0 1220400 -409.26134 -409.26134 -1.1712543 3.476729 5.0646066 -12.055099 -409.26134 0 1220500 -409.26134 -409.26134 -4.304061 -3.1579384 -4.6082199 -5.1460247 -409.26134 0 1220600 -409.26134 -409.26134 -0.0052090582 -0.38679636 0.50910629 -0.13793711 -409.26134 0 1220700 -409.26134 -409.26134 -0.22040012 -0.36981001 -0.32981167 0.038421327 -409.26134 0 1220800 -409.26134 -409.26134 -0.27242909 -0.40126325 -0.26746901 -0.14855502 -409.26134 0 1220900 -409.26134 -409.26134 -0.036227335 -0.032827862 0.0077468016 -0.083600945 -409.26134 0 1221000 -409.26134 -409.26134 0.0050134641 0.012713887 -0.0037504717 0.0060769771 -409.26134 0 1221100 -409.26134 -409.26134 2.7485567e-05 3.5424319e-05 2.3499224e-05 2.3533159e-05 -409.26134 0 1221200 -409.26134 -409.26134 -9.7216429e-07 -2.1786104e-06 -8.5663033e-07 1.1874786e-07 -409.26134 0 1221300 -409.26134 -409.26134 -2.4189859e-08 -1.3419328e-08 -6.7542056e-08 8.3918076e-09 -409.26134 0 1221327 -409.26134 -409.26134 3.109691e-08 9.7321232e-08 6.3737417e-08 -6.7767919e-08 -409.26134 0 Loop time of 52.003 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.256876538 -409.261344994 -409.261344994 Force two-norm initial, final = 1.20469 1.15891e-10 Force max component initial, final = 1.05435 8.27667e-11 Final line search alpha, max atom move = 1 8.27667e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.954 | 46.954 | 46.954 | 0.0 | 90.29 Neigh | 2.2462 | 2.2462 | 2.2462 | 0.0 | 4.32 Comm | 0.75227 | 0.75227 | 0.75227 | 0.0 | 1.45 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.022897 | 0.022897 | 0.022897 | 0.0 | 0.04 Other | | 2.027 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221327 -409.38979 -409.38979 -243.74979 528.6454 -49.086684 -1210.8081 -409.38979 0 1221400 -409.39408 -409.39408 -3.8604403 14.288842 3.3840544 -29.254217 -409.39408 0 1221500 -409.39418 -409.39418 1.7207817 -3.8697341 1.6325702 7.3995088 -409.39418 0 1221600 -409.39418 -409.39418 -0.29086089 -0.6145019 0.96684907 -1.2249298 -409.39418 0 1221700 -409.39418 -409.39418 0.025131213 0.0061820101 0.016344394 0.052867234 -409.39418 0 1221800 -409.39418 -409.39418 -0.00023980776 -0.00030097789 -0.00017212299 -0.00024632241 -409.39418 0 1221900 -409.39418 -409.39418 -3.9331744e-06 2.5364726e-05 -8.715806e-06 -2.8448443e-05 -409.39418 0 1222000 -409.39418 -409.39418 -5.8187605e-08 9.6464211e-07 1.1449035e-06 -2.2841084e-06 -409.39418 0 1222100 -409.39418 -409.39418 -3.5066135e-08 -1.804867e-08 -1.1657413e-07 2.9424396e-08 -409.39418 0 1222200 -409.39418 -409.39418 -1.7151069e-09 -7.4799547e-10 -9.5979047e-10 -3.4375346e-09 -409.39418 0 1222204 -409.39418 -409.39418 -3.5067422e-09 -4.3724028e-09 -7.2335301e-10 -5.4244707e-09 -409.39418 0 Loop time of 40.5718 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 = -409.389790007 -409.394182201 -409.394182201 Force two-norm initial, final = 1.17322 6.4173e-12 Force max component initial, final = 1.03002 4.61538e-12 Final line search alpha, max atom move = 1 4.61538e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.663 | 37.663 | 37.663 | 0.0 | 92.83 Neigh | 0.87914 | 0.87914 | 0.87914 | 0.0 | 2.17 Comm | 0.59239 | 0.59239 | 0.59239 | 0.0 | 1.46 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 0.00 Other | | 1.434 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 76 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 : 1222204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222204 -409.51298 -409.51298 -225.08861 459.32916 -25.46308 -1109.1319 -409.51298 0 1222300 -409.51668 -409.51668 1.1512924 120.94554 -86.880558 -30.611103 -409.51668 0 1222400 -409.51674 -409.51674 5.2849723 8.4230162 11.695638 -4.2637373 -409.51674 0 1222500 -409.51674 -409.51674 -1.0904487 -1.0172579 -1.1897061 -1.064382 -409.51674 0 1222600 -409.51674 -409.51674 -0.19190279 -0.57015644 -1.2064041 1.2008522 -409.51674 0 1222700 -409.51674 -409.51674 -0.0029935806 -0.0010930187 -0.0093629359 0.0014752128 -409.51674 0 1222800 -409.51674 -409.51674 1.7832785e-05 4.9394806e-05 -1.893339e-05 2.3036938e-05 -409.51674 0 1222900 -409.51674 -409.51674 -4.7281089e-08 2.6315421e-06 -2.1870326e-06 -5.8635273e-07 -409.51674 0 1223000 -409.51674 -409.51674 2.1332641e-08 2.226265e-07 -2.8135643e-08 -1.3049293e-07 -409.51674 0 1223100 -409.51674 -409.51674 -1.917154e-08 3.0168108e-11 -2.5123475e-08 -3.2421315e-08 -409.51674 0 1223121 -409.51674 -409.51674 -6.3790023e-09 -6.1286963e-09 -7.4947159e-09 -5.5135947e-09 -409.51674 0 Loop time of 42.0232 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.512983767 -409.516741662 -409.516741662 Force two-norm initial, final = 1.06664 9.66716e-12 Force max component initial, final = 0.94332 6.37358e-12 Final line search alpha, max atom move = 1 6.37358e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.102 | 39.102 | 39.102 | 0.0 | 93.05 Neigh | 0.82996 | 0.82996 | 0.82996 | 0.0 | 1.98 Comm | 0.53834 | 0.53834 | 0.53834 | 0.0 | 1.28 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.038767 | 0.038767 | 0.038767 | 0.0 | 0.09 Other | | 1.513 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223121 -409.61666 -409.61666 -192.19612 346.13072 7.1000691 -929.81914 -409.61666 0 1223200 -409.61921 -409.61921 33.658607 47.155956 81.895379 -28.075514 -409.61921 0 1223300 -409.61932 -409.61932 -3.4079669 -1.5186985 -3.1841834 -5.5210188 -409.61932 0 1223400 -409.61932 -409.61932 0.3575099 0.18860666 0.68422408 0.19969897 -409.61932 0 1223500 -409.61932 -409.61932 -0.0014951488 -0.0038142339 -0.0039119608 0.0032407484 -409.61932 0 1223600 -409.61932 -409.61932 -0.010729418 -0.013196779 0.001259268 -0.020250742 -409.61932 0 1223700 -409.61932 -409.61932 -2.773485e-05 1.8711046e-05 -7.1120102e-05 -3.0795492e-05 -409.61932 0 1223800 -409.61932 -409.61932 -4.0755864e-05 -3.5900497e-05 -4.8979019e-05 -3.7388076e-05 -409.61932 0 1223900 -409.61932 -409.61932 -3.3281783e-07 -5.9393736e-07 6.0525642e-09 -4.105687e-07 -409.61932 0 1223983 -409.61932 -409.61932 1.8196999e-08 1.5746461e-08 -5.0601095e-09 4.3904644e-08 -409.61932 0 Loop time of 39.7226 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 = -409.616661602 -409.619322358 -409.619322358 Force two-norm initial, final = 0.882386 4.49557e-11 Force max component initial, final = 0.790661 3.73399e-11 Final line search alpha, max atom move = 1 3.73399e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.785 | 36.785 | 36.785 | 0.0 | 92.61 Neigh | 0.88973 | 0.88973 | 0.88973 | 0.0 | 2.24 Comm | 0.76627 | 0.76627 | 0.76627 | 0.0 | 1.93 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.00 Other | | 1.279 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1223983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223983 -409.69147 -409.69147 -132.98873 203.04284 52.575246 -654.58428 -409.69147 0 1224000 -409.69258 -409.69258 44.226638 29.795506 116.36989 -13.485481 -409.69258 0 1224100 -409.69283 -409.69283 6.7169066 -4.9590126 0.99198458 24.117748 -409.69283 0 1224200 -409.69284 -409.69284 1.1097285 0.80583082 1.2897224 1.2336322 -409.69284 0 1224300 -409.69284 -409.69284 0.13919841 0.15846537 0.16224716 0.096882709 -409.69284 0 1224400 -409.69284 -409.69284 -0.021321124 -0.041384909 -0.32496915 0.30239069 -409.69284 0 1224494 -409.69284 -409.69284 0.0022860299 0.0020657769 0.0034493075 0.0013430052 -409.69284 0 Loop time of 23.903 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 = -409.691467671 -409.69284004 -409.69284004 Force two-norm initial, final = 0.613472 4.58901e-06 Force max component initial, final = 0.55653 2.93233e-06 Final line search alpha, max atom move = 1 2.93233e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.763 | 21.763 | 21.763 | 0.0 | 91.05 Neigh | 0.86475 | 0.86475 | 0.86475 | 0.0 | 3.62 Comm | 0.51824 | 0.51824 | 0.51824 | 0.0 | 2.17 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.09 Other | | 0.7351 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 72 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224494 -409.73026 -409.73026 -71.368203 25.736815 101.49443 -341.33586 -409.73026 0 1224500 -409.7305 -409.7305 -21.141942 -66.546935 -17.910352 21.031462 -409.7305 0 1224600 -409.73064 -409.73064 0.64973664 1.2472477 0.23941896 0.46254323 -409.73064 0 1224700 -409.73064 -409.73064 2.0921645 1.3895088 1.3728931 3.5140916 -409.73064 0 1224800 -409.73064 -409.73064 0.076722199 -0.20244614 0.13812933 0.29448342 -409.73064 0 1224900 -409.73064 -409.73064 0.16896706 0.26002511 0.043651155 0.20322492 -409.73064 0 1225000 -409.73064 -409.73064 0.0070181631 0.020268872 -0.0042427186 0.0050283356 -409.73064 0 1225100 -409.73064 -409.73064 4.4060563e-05 0.00075521399 0.001064726 -0.0016877583 -409.73064 0 1225200 -409.73064 -409.73064 -1.2573331e-05 -1.2428139e-05 -1.2409925e-05 -1.2881929e-05 -409.73064 0 1225300 -409.73064 -409.73064 -5.4422117e-09 -9.1426808e-10 -3.5534453e-09 -1.1858922e-08 -409.73064 0 1225400 -409.73064 -409.73064 5.8134127e-09 9.1436234e-09 7.6708509e-09 6.2576377e-10 -409.73064 0 1225500 -409.73064 -409.73064 2.6323942e-09 1.4980875e-10 9.8889558e-10 6.7584783e-09 -409.73064 0 1225600 -409.73064 -409.73064 -1.5727646e-09 -7.2135986e-09 3.9699449e-09 -1.4746401e-09 -409.73064 0 1225609 -409.73064 -409.73064 -3.1671667e-09 -4.3162172e-09 -7.1066835e-10 -4.4746145e-09 -409.73064 0 Loop time of 50.6542 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730258329 -409.730644422 -409.730644422 Force two-norm initial, final = 0.319307 5.76859e-12 Force max component initial, final = 0.290173 3.80415e-12 Final line search alpha, max atom move = 1 3.80415e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.539 | 47.539 | 47.539 | 0.0 | 93.85 Neigh | 0.54375 | 0.54375 | 0.54375 | 0.0 | 1.07 Comm | 0.62427 | 0.62427 | 0.62427 | 0.0 | 1.23 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.022894 | 0.022894 | 0.022894 | 0.0 | 0.05 Other | | 1.924 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225609 -409.72985 -409.72985 2.9680164 -154.87972 150.22956 13.554208 -409.72985 0 1225700 -409.72989 -409.72989 1.3191981 1.9767121 -0.81016734 2.7910495 -409.72989 0 1225800 -409.72989 -409.72989 0.65802008 -1.946892 1.7081272 2.2128251 -409.72989 0 1225900 -409.72989 -409.72989 0.0077453252 0.28553868 -0.14318546 -0.11911724 -409.72989 0 1226000 -409.72989 -409.72989 0.012597937 0.14148203 -0.10050903 -0.0031791929 -409.72989 0 1226100 -409.72989 -409.72989 0.0008472106 0.00064945582 0.00030721163 0.0015849644 -409.72989 0 1226200 -409.72989 -409.72989 6.5790025e-06 -2.5420189e-06 -2.9755351e-05 5.2034378e-05 -409.72989 0 1226300 -409.72989 -409.72989 1.5195561e-06 1.6822566e-06 6.1168662e-07 2.2647249e-06 -409.72989 0 1226400 -409.72989 -409.72989 3.8150828e-08 3.114641e-08 5.4878332e-08 2.8427742e-08 -409.72989 0 1226500 -409.72989 -409.72989 -2.3179248e-09 -7.4423474e-10 -4.3146161e-09 -1.8949236e-09 -409.72989 0 1226534 -409.72989 -409.72989 -7.5212975e-09 -6.8043421e-09 -1.0723009e-08 -5.0365414e-09 -409.72989 0 Loop time of 41.8358 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 = -409.729853331 -409.729894568 -409.729894568 Force two-norm initial, final = 0.185911 1.2048e-11 Force max component initial, final = 0.131657 9.11448e-12 Final line search alpha, max atom move = 1 9.11448e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.924 | 39.924 | 39.924 | 0.0 | 95.43 Neigh | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.06 Comm | 0.40901 | 0.40901 | 0.40901 | 0.0 | 0.98 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.042865 | 0.042865 | 0.042865 | 0.0 | 0.10 Other | | 1.435 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226534 -409.69195 -409.69195 66.050787 -333.37085 189.44382 342.07939 -409.69195 0 1226600 -409.69237 -409.69237 -3.2810242 -6.5125564 -4.9653544 1.634838 -409.69237 0 1226700 -409.69238 -409.69238 0.94090701 0.14146176 1.512959 1.1683002 -409.69238 0 1226800 -409.69238 -409.69238 -0.23001664 -0.14833755 -1.0768167 0.53510434 -409.69238 0 1226900 -409.69238 -409.69238 -0.010359822 -0.11106017 -0.11409681 0.19407751 -409.69238 0 1227000 -409.69238 -409.69238 0.0015361345 0.003701622 7.6673939e-05 0.00083010767 -409.69238 0 1227100 -409.69238 -409.69238 -1.2515218e-05 9.4757056e-06 -4.7525314e-05 5.0395377e-07 -409.69238 0 1227200 -409.69238 -409.69238 1.7431149e-07 3.8689568e-07 4.6136143e-08 8.9902646e-08 -409.69238 0 1227300 -409.69238 -409.69238 2.8365593e-09 9.6923676e-09 -1.7818983e-10 -1.0044999e-09 -409.69238 0 1227400 -409.69238 -409.69238 7.3058848e-10 1.1377286e-08 -6.4744905e-10 -8.5380714e-09 -409.69238 0 1227443 -409.69238 -409.69238 7.1547759e-09 -1.0999297e-09 9.8100438e-09 1.2754214e-08 -409.69238 0 Loop time of 41.4436 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 = -409.69195169 -409.692377617 -409.692377617 Force two-norm initial, final = 0.448406 1.38518e-11 Force max component initial, final = 0.290789 1.08411e-11 Final line search alpha, max atom move = 1 1.08411e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.284 | 39.284 | 39.284 | 0.0 | 94.79 Neigh | 0.34114 | 0.34114 | 0.34114 | 0.0 | 0.82 Comm | 0.45526 | 0.45526 | 0.45526 | 0.0 | 1.10 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.04 Other | | 1.344 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1227443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227443 -409.62274 -409.62274 130.1173 -473.44962 224.43388 639.36765 -409.62274 0 1227500 -409.62399 -409.62399 0.92038124 8.6649305 0.216829 -6.1206158 -409.62399 0 1227600 -409.62403 -409.62403 0.96195058 -0.53412474 -2.1212243 5.5412008 -409.62403 0 1227700 -409.62403 -409.62403 0.11819275 -1.3502871 0.45198321 1.2528821 -409.62403 0 1227800 -409.62403 -409.62403 0.061812048 -0.13746421 -0.044024319 0.36692467 -409.62403 0 1227900 -409.62403 -409.62403 -0.25372189 -0.16635573 -0.39025252 -0.20455742 -409.62403 0 1227964 -409.62403 -409.62403 -0.00041585975 0.00046415388 4.957986e-05 -0.001761313 -409.62403 0 Loop time of 24.3132 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 = -409.622738264 -409.624033289 -409.624033289 Force two-norm initial, final = 0.725624 3.84587e-06 Force max component initial, final = 0.543531 1.49713e-06 Final line search alpha, max atom move = 1 1.49713e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.16 | 22.16 | 22.16 | 0.0 | 91.14 Neigh | 0.83466 | 0.83466 | 0.83466 | 0.0 | 3.43 Comm | 0.41643 | 0.41643 | 0.41643 | 0.0 | 1.71 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.00 Other | | 0.9008 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227964 -409.53131 -409.53131 173.15343 -573.87161 242.46865 850.86326 -409.53131 0 1228000 -409.53339 -409.53339 18.224944 25.031414 4.7204668 24.922951 -409.53339 0 1228100 -409.53352 -409.53352 -2.3685847 -1.6830141 -2.3411784 -3.0815618 -409.53352 0 1228200 -409.53352 -409.53352 -0.97620143 -2.7565329 -1.5640987 1.3920274 -409.53352 0 1228300 -409.53352 -409.53352 -0.10555384 -0.029141347 -0.066466702 -0.22105349 -409.53352 0 1228400 -409.53352 -409.53352 -0.0042708473 0.015032986 0.0054648105 -0.033310338 -409.53352 0 1228500 -409.53352 -409.53352 -0.0007845897 0.0040970681 -0.00092407694 -0.0055267602 -409.53352 0 1228600 -409.53352 -409.53352 -7.0371908e-06 4.8928362e-05 -2.779539e-05 -4.2244545e-05 -409.53352 0 1228700 -409.53352 -409.53352 3.4359732e-07 1.1651233e-06 1.3316295e-06 -1.4659608e-06 -409.53352 0 1228711 -409.53352 -409.53352 -1.1523752e-06 -3.335338e-05 -2.2943912e-05 5.2840167e-05 -409.53352 0 Loop time of 34.3327 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 = -409.53130662 -409.533517256 -409.533517256 Force two-norm initial, final = 0.928095 5.73243e-08 Force max component initial, final = 0.723399 4.49179e-08 Final line search alpha, max atom move = 1 4.49179e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.883 | 31.883 | 31.883 | 0.0 | 92.86 Neigh | 0.65372 | 0.65372 | 0.65372 | 0.0 | 1.90 Comm | 0.54861 | 0.54861 | 0.54861 | 0.0 | 1.60 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.00 Other | | 1.245 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228711 -409.4276 -409.4276 199.17733 -628.16399 244.84448 980.85149 -409.4276 0 1228800 -409.43042 -409.43042 -14.812289 -54.611573 23.711618 -13.536913 -409.43042 0 1228900 -409.43043 -409.43043 1.9627287 1.3087428 0.66575763 3.9136855 -409.43043 0 1229000 -409.43043 -409.43043 0.011980375 -0.54653681 0.053177743 0.5293002 -409.43043 0 1229100 -409.43043 -409.43043 0.053735734 0.14416375 -0.090480252 0.10752371 -409.43043 0 1229200 -409.43043 -409.43043 0.006054391 0.0011284771 0.0062576117 0.010777084 -409.43043 0 1229300 -409.43043 -409.43043 -0.0015702012 0.0015848925 -0.0012479094 -0.0050475866 -409.43043 0 1229376 -409.43043 -409.43043 4.1540663e-05 6.2844867e-05 5.2252648e-05 9.5244729e-06 -409.43043 0 Loop time of 30.7457 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 = -409.427596863 -409.43042974 -409.43042974 Force two-norm initial, final = 1.04848 1.09429e-07 Force max component initial, final = 0.834029 5.34634e-08 Final line search alpha, max atom move = 1 5.34634e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.515 | 28.515 | 28.515 | 0.0 | 92.75 Neigh | 0.59715 | 0.59715 | 0.59715 | 0.0 | 1.94 Comm | 0.3889 | 0.3889 | 0.3889 | 0.0 | 1.26 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.00 Other | | 1.243 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229376 -409.32102 -409.32102 206.25511 -634.51846 234.24244 1019.0413 -409.32102 0 1229400 -409.32363 -409.32363 61.325647 138.88247 -7.753751 52.848218 -409.32363 0 1229500 -409.324 -409.324 16.407818 14.76014 21.581764 12.881551 -409.324 0 1229600 -409.32401 -409.32401 -0.13273746 -0.056915382 0.2997006 -0.64099761 -409.32401 0 1229700 -409.32401 -409.32401 -0.0015455096 -0.0031633465 -6.5732741e-05 -0.0014074497 -409.32401 0 1229800 -409.32401 -409.32401 -0.013812944 -0.021421721 -0.0084201888 -0.011596921 -409.32401 0 1229900 -409.32401 -409.32401 2.8345509e-05 -9.8545785e-05 1.6228341e-05 0.00016735397 -409.32401 0 1230000 -409.32401 -409.32401 1.3302509e-06 7.0066818e-06 4.4837661e-06 -7.4996952e-06 -409.32401 0 1230100 -409.32401 -409.32401 2.7245808e-07 -4.4077299e-07 9.788447e-07 2.7930254e-07 -409.32401 0 1230200 -409.32401 -409.32401 -1.8356645e-08 1.0845115e-07 -1.6961035e-07 6.0892716e-09 -409.32401 0 1230252 -409.32401 -409.32401 -2.8657813e-09 -1.3657618e-09 -1.0655665e-08 3.4240829e-09 -409.32401 0 Loop time of 40.0163 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.321021684 -409.324008808 -409.324008808 Force two-norm initial, final = 1.07809 1.08241e-11 Force max component initial, final = 0.866642 9.06225e-12 Final line search alpha, max atom move = 1 9.06225e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.222 | 37.222 | 37.222 | 0.0 | 93.02 Neigh | 0.62805 | 0.62805 | 0.62805 | 0.0 | 1.57 Comm | 0.59197 | 0.59197 | 0.59197 | 0.0 | 1.48 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.06 Other | | 1.551 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230252 -409.21957 -409.21957 198.48669 -598.2144 212.28894 981.38552 -409.21957 0 1230300 -409.22218 -409.22218 3.6558772 -2.5647113 -3.1444799 16.676823 -409.22218 0 1230400 -409.22228 -409.22228 -1.3061325 0.36939371 -6.0860618 1.7982705 -409.22228 0 1230500 -409.22228 -409.22228 -0.66198578 2.1951616 -1.3391275 -2.8419914 -409.22228 0 1230600 -409.22228 -409.22228 -0.46547557 -1.7757211 0.15151421 0.22778015 -409.22228 0 1230700 -409.22228 -409.22228 0.0083621833 0.046603212 0.029195976 -0.050712638 -409.22228 0 1230800 -409.22228 -409.22228 0.00074870999 0.0012074351 0.00053011066 0.00050858421 -409.22228 0 1230900 -409.22228 -409.22228 5.9078671e-06 -8.6415347e-05 2.7575208e-05 7.6563739e-05 -409.22228 0 1231000 -409.22228 -409.22228 1.6086561e-07 2.0474985e-07 1.9267933e-07 8.5167657e-08 -409.22228 0 1231009 -409.22228 -409.22228 -4.1000893e-07 -5.2925179e-07 -2.0227436e-07 -4.9850063e-07 -409.22228 0 Loop time of 34.8844 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 = -409.219574422 -409.222283825 -409.222283825 Force two-norm initial, final = 1.03048 6.61382e-10 Force max component initial, final = 0.834761 4.50377e-10 Final line search alpha, max atom move = 1 4.50377e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.391 | 32.391 | 32.391 | 0.0 | 92.85 Neigh | 0.72635 | 0.72635 | 0.72635 | 0.0 | 2.08 Comm | 0.47279 | 0.47279 | 0.47279 | 0.0 | 1.36 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.00 Other | | 1.292 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1231009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231009 -409.1296 -409.1296 177.88746 -526.48664 181.87813 878.27088 -409.1296 0 1231100 -409.13173 -409.13173 -7.1010215 1.186727 6.2102291 -28.700021 -409.13173 0 1231200 -409.13174 -409.13174 0.16534851 0.34830823 0.4830774 -0.33534009 -409.13174 0 1231300 -409.13174 -409.13174 0.11984052 0.11493419 0.20224823 0.042339132 -409.13174 0 1231400 -409.13174 -409.13174 0.054708449 0.13357475 -0.022180028 0.052730624 -409.13174 0 1231434 -409.13174 -409.13174 0.010038319 0.0073315716 0.0076914617 0.015091924 -409.13174 0 Loop time of 19.7201 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 = -409.129604385 -409.131738547 -409.131738547 Force two-norm initial, final = 0.917086 2.00824e-05 Force max component initial, final = 0.747178 1.28378e-05 Final line search alpha, max atom move = 1 1.28378e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 91.33 Neigh | 0.58518 | 0.58518 | 0.58518 | 0.0 | 2.97 Comm | 0.22159 | 0.22159 | 0.22159 | 0.0 | 1.12 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.017277 | 0.017277 | 0.017277 | 0.0 | 0.09 Other | | 0.8856 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231434 -409.05587 -409.05587 145.98528 -430.42235 144.17261 724.20559 -409.05587 0 1231500 -409.05726 -409.05726 13.22605 -2.4725539 21.647073 20.50363 -409.05726 0 1231600 -409.0573 -409.0573 1.5223313 6.5792359 -5.1394051 3.127163 -409.0573 0 1231700 -409.0573 -409.0573 2.5187822 5.2060798 0.51507444 1.8351924 -409.0573 0 1231800 -409.05731 -409.05731 0.40638433 0.61520913 0.30275747 0.30118638 -409.05731 0 1231900 -409.05731 -409.05731 -0.043843599 -0.62779944 0.57169509 -0.075426445 -409.05731 0 1232000 -409.05731 -409.05731 -0.054320774 -0.0028372711 -0.043815961 -0.11630909 -409.05731 0 1232100 -409.05731 -409.05731 -0.0010406 0.0025022742 -0.0052920257 -0.00033204842 -409.05731 0 1232200 -409.05731 -409.05731 8.638651e-05 0.000966583 -0.00039459221 -0.00031283127 -409.05731 0 1232300 -409.05731 -409.05731 6.6520464e-09 -4.8813168e-09 8.6564351e-09 1.6181021e-08 -409.05731 0 1232309 -409.05731 -409.05731 -2.9067238e-08 -4.4070984e-08 -5.5824603e-08 1.2693875e-08 -409.05731 0 Loop time of 40.5715 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.055868752 -409.057305471 -409.057305471 Force two-norm initial, final = 0.753733 7.20798e-11 Force max component initial, final = 0.616204 4.75013e-11 Final line search alpha, max atom move = 1 4.75013e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.458 | 37.458 | 37.458 | 0.0 | 92.32 Neigh | 1.0394 | 1.0394 | 1.0394 | 0.0 | 2.56 Comm | 0.72458 | 0.72458 | 0.72458 | 0.0 | 1.79 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.022443 | 0.022443 | 0.022443 | 0.0 | 0.06 Other | | 1.327 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1232309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232309 -409.00175 -409.00175 107.39702 -313.53285 104.38192 531.34199 -409.00175 0 1232400 -409.00253 -409.00253 -0.66194853 -14.333578 16.349842 -4.0021095 -409.00253 0 1232500 -409.00253 -409.00253 -1.1311502 -3.7926584 -0.59353393 0.9927418 -409.00253 0 1232600 -409.00253 -409.00253 0.41056565 1.4306376 -0.081977928 -0.11696274 -409.00253 0 1232700 -409.00253 -409.00253 -0.024950964 0.12004933 -0.1147102 -0.080192017 -409.00253 0 1232800 -409.00253 -409.00253 -0.0039326758 -0.058470418 0.036538204 0.010134187 -409.00253 0 1232900 -409.00253 -409.00253 -0.0029649611 -0.005912485 -0.0064436413 0.003461243 -409.00253 0 1233000 -409.00253 -409.00253 -0.00044793593 -0.00048388036 -0.00023659319 -0.00062333424 -409.00253 0 1233088 -409.00253 -409.00253 1.2316815e-07 -5.7273576e-07 9.0006953e-07 4.2170672e-08 -409.00253 0 Loop time of 35.5758 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 = -409.001754424 -409.002531642 -409.002531642 Force two-norm initial, final = 0.552052 1.0097e-09 Force max component initial, final = 0.452161 7.65964e-10 Final line search alpha, max atom move = 1 7.65964e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.433 | 33.433 | 33.433 | 0.0 | 93.98 Neigh | 0.42407 | 0.42407 | 0.42407 | 0.0 | 1.19 Comm | 0.54892 | 0.54892 | 0.54892 | 0.0 | 1.54 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.01 Other | | 1.167 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1233088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233088 -408.96945 -408.96945 66.365401 -184.07614 62.32738 320.84497 -408.96945 0 1233100 -408.96968 -408.96968 -9.0474765 -117.92503 36.412332 54.370269 -408.96968 0 1233200 -408.96974 -408.96974 -0.41417231 1.6343925 -3.127606 0.25069654 -408.96974 0 1233300 -408.96974 -408.96974 -0.25937433 1.7045683 0.71092867 -3.19362 -408.96974 0 1233400 -408.96974 -408.96974 0.0033765903 0.009843266 0.00059320467 -0.00030669996 -408.96974 0 1233500 -408.96974 -408.96974 8.600868e-08 -1.374758e-05 7.2604475e-05 -5.8598869e-05 -408.96974 0 1233600 -408.96974 -408.96974 -7.8470552e-08 -3.4511159e-08 1.4992939e-07 -3.5082989e-07 -408.96974 0 1233700 -408.96974 -408.96974 7.8105618e-10 4.6230628e-09 3.8988369e-09 -6.1787312e-09 -408.96974 0 1233763 -408.96974 -408.96974 -1.1859858e-09 -1.3948616e-09 -2.5653749e-09 4.0227911e-10 -408.96974 0 Loop time of 30.9911 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.969450738 -408.969736643 -408.969736643 Force two-norm initial, final = 0.331154 3.344e-12 Force max component initial, final = 0.273058 2.18334e-12 Final line search alpha, max atom move = 1 2.18334e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.064 | 29.064 | 29.064 | 0.0 | 93.78 Neigh | 0.40604 | 0.40604 | 0.40604 | 0.0 | 1.31 Comm | 0.3876 | 0.3876 | 0.3876 | 0.0 | 1.25 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.07 Other | | 1.111 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233763 -408.96018 -408.96018 20.660083 -51.634315 17.55808 96.056485 -408.96018 0 1233800 -408.96021 -408.96021 1.3577521 5.7690484 4.0344561 -5.7302481 -408.96021 0 1233900 -408.96021 -408.96021 -1.7643688 -1.5799313 -2.3104944 -1.4026808 -408.96021 0 1234000 -408.96021 -408.96021 -0.82483372 -0.59480459 -0.53781718 -1.3418794 -408.96021 0 1234100 -408.96021 -408.96021 -0.20226863 -0.06322079 -0.17797226 -0.36561284 -408.96021 0 1234200 -408.96021 -408.96021 -0.010433448 -0.026934978 0.02995358 -0.034318946 -408.96021 0 1234300 -408.96021 -408.96021 -0.0012970234 -0.0020309192 6.8614209e-06 -0.0018670123 -408.96021 0 1234400 -408.96021 -408.96021 -2.3536572e-05 -1.6679092e-05 -1.9236289e-05 -3.4694334e-05 -408.96021 0 1234500 -408.96021 -408.96021 -6.9118043e-08 -1.4651442e-07 -8.9732178e-09 -5.1866486e-08 -408.96021 0 1234572 -408.96021 -408.96021 -1.4956251e-09 -1.1770783e-09 -5.0521443e-09 1.7423474e-09 -408.96021 0 Loop time of 36.6536 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 = -408.960177877 -408.960212069 -408.960212069 Force two-norm initial, final = 0.098797 9.45386e-12 Force max component initial, final = 0.0817547 4.29997e-12 Final line search alpha, max atom move = 1 4.29997e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.713 | 34.713 | 34.713 | 0.0 | 94.71 Neigh | 0.048642 | 0.048642 | 0.048642 | 0.0 | 0.13 Comm | 0.36852 | 0.36852 | 0.36852 | 0.0 | 1.01 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 1.521 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234572 -408.97425 -408.97425 -27.199653 81.917012 -24.959538 -138.55644 -408.97425 0 1234600 -408.9743 -408.9743 2.7116268 0.22510009 9.4577498 -1.5479696 -408.9743 0 1234700 -408.97431 -408.97431 1.430852 1.5605057 -1.3101978 4.042248 -408.97431 0 1234800 -408.97431 -408.97431 0.48484152 -0.0970337 1.9236196 -0.37206132 -408.97431 0 1234900 -408.97431 -408.97431 0.31753656 -0.12226988 0.69910166 0.37577789 -408.97431 0 1235000 -408.97431 -408.97431 0.0096219358 0.060952001 -0.064210469 0.032124275 -408.97431 0 1235100 -408.97431 -408.97431 6.9813678e-05 7.5622376e-05 8.1945177e-05 5.1873479e-05 -408.97431 0 1235200 -408.97431 -408.97431 2.3882421e-07 2.3374156e-07 9.164068e-08 3.9109038e-07 -408.97431 0 1235296 -408.97431 -408.97431 -9.7714382e-09 -2.0077626e-08 -6.6081867e-09 -2.6285015e-09 -408.97431 0 Loop time of 32.89 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 = -408.974246579 -408.9743083 -408.9743083 Force two-norm initial, final = 0.144481 1.9907e-11 Force max component initial, final = 0.117929 1.70876e-11 Final line search alpha, max atom move = 1 1.70876e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.046 | 31.046 | 31.046 | 0.0 | 94.39 Neigh | 0.20679 | 0.20679 | 0.20679 | 0.0 | 0.63 Comm | 0.40597 | 0.40597 | 0.40597 | 0.0 | 1.23 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.01 Other | | 1.229 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1235296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235296 -409.01112 -409.01112 -70.080629 210.21452 -67.079681 -353.37672 -409.01112 0 1235300 -409.01135 -409.01135 134.54898 199.85011 51.206589 152.59025 -409.01135 0 1235400 -409.01148 -409.01148 1.5401599 4.83542 0.57413951 -0.7890798 -409.01148 0 1235500 -409.01148 -409.01148 -1.8718274 2.6248888 -3.2767723 -4.9635988 -409.01148 0 1235600 -409.01148 -409.01148 -0.033898824 -0.090439289 0.04707925 -0.058336433 -409.01148 0 1235700 -409.01148 -409.01148 -3.0401901e-05 -0.0011217155 -0.00099416648 0.0020246762 -409.01148 0 1235800 -409.01148 -409.01148 1.032255e-07 -2.6080748e-07 5.4488683e-07 2.5597159e-08 -409.01148 0 1235900 -409.01148 -409.01148 4.0956973e-09 6.2710559e-09 -2.803024e-10 6.2963385e-09 -409.01148 0 1235919 -409.01148 -409.01148 -1.8092406e-09 -4.9894751e-09 2.8397253e-09 -3.277972e-09 -409.01148 0 Loop time of 28.641 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 = -409.011122338 -409.011482178 -409.011482178 Force two-norm initial, final = 0.367813 7.94843e-12 Force max component initial, final = 0.300761 4.24593e-12 Final line search alpha, max atom move = 1 4.24593e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.841 | 26.841 | 26.841 | 0.0 | 93.72 Neigh | 0.45466 | 0.45466 | 0.45466 | 0.0 | 1.59 Comm | 0.23565 | 0.23565 | 0.23565 | 0.0 | 0.82 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 1.108 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1235919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235919 -409.06941 -409.06941 -109.19832 334.02902 -107.60781 -554.01617 -409.06941 0 1236000 -409.07026 -409.07026 1.4466569 -24.387132 11.085128 17.641974 -409.07026 0 1236100 -409.07028 -409.07028 -0.49135036 -0.54519235 -0.79588133 -0.13297741 -409.07028 0 1236200 -409.07028 -409.07028 -0.046060944 -0.12910752 -0.0066159162 -0.0024594006 -409.07028 0 1236300 -409.07028 -409.07028 0.0016005977 -0.0037778497 -0.0023365979 0.010916241 -409.07028 0 1236400 -409.07028 -409.07028 1.4162705e-07 2.7199983e-06 2.6810304e-06 -4.9761475e-06 -409.07028 0 1236488 -409.07028 -409.07028 -6.1059707e-09 8.8770303e-09 -8.0973826e-09 -1.909756e-08 -409.07028 0 Loop time of 26.4743 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 = -409.069406151 -409.070282896 -409.070282896 Force two-norm initial, final = 0.578456 2.55635e-11 Force max component initial, final = 0.471495 1.62541e-11 Final line search alpha, max atom move = 1 1.62541e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.447 | 24.447 | 24.447 | 0.0 | 92.34 Neigh | 0.68946 | 0.68946 | 0.68946 | 0.0 | 2.60 Comm | 0.3632 | 0.3632 | 0.3632 | 0.0 | 1.37 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.9728 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1236488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236488 -409.14664 -409.14664 -150.15363 431.82873 -147.977 -734.31262 -409.14664 0 1236500 -409.14787 -409.14787 -96.032654 -77.256918 -131.88734 -78.953698 -409.14787 0 1236600 -409.14817 -409.14817 -0.88707561 1.4923494 -0.3532815 -3.8002948 -409.14817 0 1236700 -409.14818 -409.14818 -0.86272107 -1.1586293 -2.5687588 1.1392248 -409.14818 0 1236800 -409.14818 -409.14818 -0.22720429 0.051099684 0.65687633 -1.3895889 -409.14818 0 1236900 -409.14818 -409.14818 -0.073191849 -0.16167148 -0.019037882 -0.038866184 -409.14818 0 1237000 -409.14818 -409.14818 -0.042628352 -0.058656608 -0.065155446 -0.004073002 -409.14818 0 1237073 -409.14818 -409.14818 0.011138274 0.020435305 0.021276482 -0.008296964 -409.14818 0 Loop time of 27.2589 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 = -409.146640503 -409.148176648 -409.148176648 Force two-norm initial, final = 0.762395 2.72352e-05 Force max component initial, final = 0.624873 1.81048e-05 Final line search alpha, max atom move = 1 1.81048e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 92.08 Neigh | 0.75458 | 0.75458 | 0.75458 | 0.0 | 2.77 Comm | 0.3938 | 0.3938 | 0.3938 | 0.0 | 1.44 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.01 Other | | 1.01 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1237073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237073 -409.23918 -409.23918 -172.92115 522.5453 -177.26088 -864.04787 -409.23918 0 1237100 -409.24109 -409.24109 -44.44869 -81.932884 -29.232325 -22.180862 -409.24109 0 1237200 -409.24135 -409.24135 -4.4922026 -25.471725 9.0408363 2.954281 -409.24135 0 1237300 -409.24137 -409.24137 0.0084167294 -0.50538247 -0.94029609 1.4709288 -409.24137 0 1237400 -409.24137 -409.24137 0.23732317 -0.71942827 0.26444616 1.1669516 -409.24137 0 1237500 -409.24137 -409.24137 0.0050330693 -0.020339111 0.036894617 -0.0014562977 -409.24137 0 1237600 -409.24137 -409.24137 0.00048070229 0.0012537617 0.00016918691 1.9158217e-05 -409.24137 0 1237623 -409.24137 -409.24137 -0.00082300426 -0.0016500767 5.9791552e-05 -0.00087872768 -409.24137 0 Loop time of 25.8988 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 = -409.23918186 -409.24136702 -409.24136702 Force two-norm initial, final = 0.903945 1.70047e-06 Force max component initial, final = 0.735173 1.40341e-06 Final line search alpha, max atom move = 1 1.40341e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.69 | 23.69 | 23.69 | 0.0 | 91.47 Neigh | 0.96401 | 0.96401 | 0.96401 | 0.0 | 3.72 Comm | 0.40497 | 0.40497 | 0.40497 | 0.0 | 1.56 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.01 Other | | 0.838 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1237623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237623 -409.34194 -409.34194 -192.92589 578.499 -205.41255 -951.86411 -409.34194 0 1237700 -409.34459 -409.34459 -5.8258314 -3.4540858 -20.56809 6.5446821 -409.34459 0 1237800 -409.34463 -409.34463 -3.4276242 1.3950757 -5.6757994 -6.0021489 -409.34463 0 1237900 -409.34463 -409.34463 -0.68713565 -1.4563043 0.59750507 -1.2026077 -409.34463 0 1238000 -409.34463 -409.34463 -0.17741664 -0.18863465 -0.17676333 -0.16685194 -409.34463 0 1238085 -409.34463 -409.34463 -0.0009192995 -0.001232241 -0.0003514578 -0.0011741996 -409.34463 0 Loop time of 21.9047 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 = -409.341941507 -409.344634763 -409.344634763 Force two-norm initial, final = 0.998383 2.63003e-06 Force max component initial, final = 0.809764 1.04781e-06 Final line search alpha, max atom move = 1 1.04781e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 91.00 Neigh | 0.85673 | 0.85673 | 0.85673 | 0.0 | 3.91 Comm | 0.25406 | 0.25406 | 0.25406 | 0.0 | 1.16 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.042114 | 0.042114 | 0.042114 | 0.0 | 0.19 Other | | 0.8189 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238085 -409.44827 -409.44827 -196.05419 607.35457 -224.65884 -970.85828 -409.44827 0 1238100 -409.45059 -409.45059 -108.16052 -214.80301 -21.371779 -88.30677 -409.45059 0 1238200 -409.45115 -409.45115 -3.640347 -1.8819315 -4.2833813 -4.7557282 -409.45115 0 1238300 -409.45115 -409.45115 -1.8046733 -0.29335935 -0.48700556 -4.633655 -409.45115 0 1238400 -409.45115 -409.45115 1.0314146 -0.39077881 1.1522169 2.3328057 -409.45115 0 1238500 -409.45115 -409.45115 0.10395559 -0.085396771 -0.065118587 0.46238211 -409.45115 0 1238600 -409.45115 -409.45115 0.005825186 0.0062813355 0.0060259171 0.0051683053 -409.45115 0 1238681 -409.45115 -409.45115 -4.4624578e-05 -9.298885e-06 -6.8476646e-05 -5.6098203e-05 -409.45115 0 Loop time of 27.7759 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 = -409.448274157 -409.451152187 -409.451152187 Force two-norm initial, final = 1.02833 1.03324e-07 Force max component initial, final = 0.825782 5.82434e-08 Final line search alpha, max atom move = 1 5.82434e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.447 | 25.447 | 25.447 | 0.0 | 91.62 Neigh | 0.70785 | 0.70785 | 0.70785 | 0.0 | 2.55 Comm | 0.50228 | 0.50228 | 0.50228 | 0.0 | 1.81 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.01 Other | | 1.117 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1238681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238681 -409.54993 -409.54993 -189.19056 589.48526 -234.73915 -922.31779 -409.54993 0 1238700 -409.55213 -409.55213 -38.344098 -174.32644 -23.39209 82.686238 -409.55213 0 1238800 -409.55257 -409.55257 3.3916488 -3.1778408 8.1376477 5.2151396 -409.55257 0 1238900 -409.55257 -409.55257 0.15620782 0.39312331 -0.51328546 0.58878562 -409.55257 0 1239000 -409.55257 -409.55257 0.015391136 0.136163 0.081734107 -0.1717237 -409.55257 0 1239100 -409.55257 -409.55257 0.012800738 0.041484673 0.09445683 -0.09753929 -409.55257 0 1239200 -409.55257 -409.55257 0.006689901 0.0010171109 0.0010030349 0.018049557 -409.55257 0 1239300 -409.55257 -409.55257 0.00044451454 0.00048637619 0.0003498449 0.00049732252 -409.55257 0 1239400 -409.55257 -409.55257 -1.3192655e-07 8.0798203e-07 7.4909864e-07 -1.9528603e-06 -409.55257 0 1239500 -409.55257 -409.55257 -3.6601539e-09 -1.9377348e-09 -5.6352525e-09 -3.4074745e-09 -409.55257 0 1239536 -409.55257 -409.55257 3.1526539e-09 5.7449542e-09 5.983548e-10 3.1146529e-09 -409.55257 0 Loop time of 39.4244 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 = -409.549928635 -409.552573976 -409.552573976 Force two-norm initial, final = 0.985791 7.86487e-12 Force max component initial, final = 0.784362 4.88331e-12 Final line search alpha, max atom move = 1 4.88331e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.418 | 36.418 | 36.418 | 0.0 | 92.37 Neigh | 0.93663 | 0.93663 | 0.93663 | 0.0 | 2.38 Comm | 0.5216 | 0.5216 | 0.5216 | 0.0 | 1.32 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.06 Other | | 1.525 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1239536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239536 -409.63746 -409.63746 -159.51294 534.49758 -230.0063 -783.0301 -409.63746 0 1239600 -409.63939 -409.63939 -18.295501 -43.344297 4.7352676 -16.277474 -409.63939 0 1239700 -409.63943 -409.63943 2.1492371 2.4154665 1.1862728 2.8459719 -409.63943 0 1239800 -409.63943 -409.63943 0.79574347 2.0545361 1.7336905 -1.4009962 -409.63943 0 1239900 -409.63943 -409.63943 0.48969785 0.75679695 0.32740882 0.38488777 -409.63943 0 1240000 -409.63943 -409.63943 0.011822696 0.17613176 -0.037271543 -0.10339213 -409.63943 0 1240100 -409.63943 -409.63943 0.0038870107 -0.016393311 -0.024552676 0.052607018 -409.63943 0 1240200 -409.63943 -409.63943 -0.0039408917 -0.0055041707 0.0047526674 -0.011071172 -409.63943 0 1240300 -409.63943 -409.63943 2.7579707e-07 -7.9346855e-06 3.5956611e-06 5.1664156e-06 -409.63943 0 1240400 -409.63943 -409.63943 2.7688677e-08 3.462005e-08 5.7297508e-08 -8.8515255e-09 -409.63943 0 1240497 -409.63943 -409.63943 -1.6712175e-08 -3.4399125e-08 -1.6921195e-09 -1.404528e-08 -409.63943 0 Loop time of 44.3037 on 1 procs for 961 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 = -409.637459846 -409.639432944 -409.639432944 Force two-norm initial, final = 0.858128 3.25281e-11 Force max component initial, final = 0.665802 2.92365e-11 Final line search alpha, max atom move = 1 2.92365e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.621 | 41.621 | 41.621 | 0.0 | 93.94 Neigh | 0.57704 | 0.57704 | 0.57704 | 0.0 | 1.30 Comm | 0.74795 | 0.74795 | 0.74795 | 0.0 | 1.69 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 0.00 Other | | 1.355 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1240497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240497 -409.70115 -409.70115 -117.61526 431.44277 -213.91774 -570.3708 -409.70115 0 1240500 -409.70137 -409.70137 53.154207 -154.77148 494.36726 -180.13315 -409.70137 0 1240600 -409.70222 -409.70222 -10.112647 -5.5629869 -9.1713578 -15.603597 -409.70222 0 1240700 -409.70223 -409.70223 -1.5542728 -4.8083352 0.21276808 -0.067251335 -409.70223 0 1240800 -409.70223 -409.70223 0.24963084 1.4694985 0.15692468 -0.87753071 -409.70223 0 1240900 -409.70223 -409.70223 -0.056554833 -0.091034133 0.071338361 -0.14996873 -409.70223 0 1241000 -409.70223 -409.70223 0.00014667614 0.0006819278 -0.00072040768 0.0004785083 -409.70223 0 1241100 -409.70223 -409.70223 3.3644209e-07 4.1150549e-06 5.0415373e-06 -8.1472659e-06 -409.70223 0 1241170 -409.70223 -409.70223 6.654042e-07 6.7970177e-07 7.5413282e-07 5.6237799e-07 -409.70223 0 Loop time of 30.9323 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701150234 -409.702227777 -409.702227777 Force two-norm initial, final = 0.654675 1.42896e-09 Force max component initial, final = 0.484916 6.41179e-10 Final line search alpha, max atom move = 1 6.41179e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.725 | 28.725 | 28.725 | 0.0 | 92.86 Neigh | 0.45806 | 0.45806 | 0.45806 | 0.0 | 1.48 Comm | 0.65286 | 0.65286 | 0.65286 | 0.0 | 2.11 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.00 Other | | 1.094 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1241170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241170 -409.73245 -409.73245 -54.583981 292.72227 -181.64364 -274.83057 -409.73245 0 1241200 -409.73271 -409.73271 -7.9204296 17.942967 -25.037319 -16.666937 -409.73271 0 1241300 -409.73274 -409.73274 -2.4069447 -1.9384506 -1.6993174 -3.583066 -409.73274 0 1241400 -409.73274 -409.73274 1.1611773 1.7991366 0.63835414 1.0460412 -409.73274 0 1241500 -409.73274 -409.73274 -0.92941228 -0.57292479 -2.0898458 -0.12546631 -409.73274 0 1241600 -409.73274 -409.73274 0.020263093 0.076372793 0.038502265 -0.05408578 -409.73274 0 1241629 -409.73274 -409.73274 -0.0005980237 -0.010912555 0.017542522 -0.008424038 -409.73274 0 Loop time of 21.5495 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 = -409.732447441 -409.732742268 -409.732742268 Force two-norm initial, final = 0.383544 2.20436e-05 Force max component initial, final = 0.248842 1.49139e-05 Final line search alpha, max atom move = 1 1.49139e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 91.45 Neigh | 0.69728 | 0.69728 | 0.69728 | 0.0 | 3.24 Comm | 0.29108 | 0.29108 | 0.29108 | 0.0 | 1.35 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.021348 | 0.021348 | 0.021348 | 0.0 | 0.10 Other | | 0.8317 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1241629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241629 -409.72572 -409.72572 12.3455 121.4452 -140.72531 56.316603 -409.72572 0 1241700 -409.72577 -409.72577 3.2515315 9.8705895 -0.20655868 0.090563643 -409.72577 0 1241800 -409.72577 -409.72577 -0.0066484283 -1.2266552 0.88694802 0.31976186 -409.72577 0 1241900 -409.72577 -409.72577 -0.014800366 0.083931313 0.10894829 -0.2372807 -409.72577 0 1241912 -409.72577 -409.72577 -0.079504583 -0.080995733 -0.043890161 -0.11362786 -409.72577 0 Loop time of 12.9091 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.725723084 -409.725771821 -409.725771821 Force two-norm initial, final = 0.168399 0.000141851 Force max component initial, final = 0.119625 9.65896e-05 Final line search alpha, max atom move = 1 9.65896e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.162 | 12.162 | 12.162 | 0.0 | 94.21 Neigh | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.94 Comm | 0.18911 | 0.18911 | 0.18911 | 0.0 | 1.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Other | | 0.436 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241912 -409.67992 -409.67992 86.380839 -64.69256 -92.527509 416.36259 -409.67992 0 1242000 -409.68047 -409.68047 -6.6070585 -11.858151 -24.209501 16.246477 -409.68047 0 1242100 -409.68047 -409.68047 -0.41769767 1.8846706 -3.5163753 0.37861172 -409.68047 0 1242200 -409.68047 -409.68047 -0.037926845 -0.048667672 0.061104573 -0.12621744 -409.68047 0 1242300 -409.68047 -409.68047 0.00065351413 0.0061993931 -0.0051385944 0.00089974364 -409.68047 0 1242400 -409.68047 -409.68047 2.9223e-06 -2.4706137e-06 8.5065859e-06 2.7309279e-06 -409.68047 0 1242500 -409.68047 -409.68047 2.3593944e-08 -3.013984e-08 1.026642e-07 -1.7425286e-09 -409.68047 0 1242600 -409.68047 -409.68047 -1.6122702e-08 -1.4700841e-08 -2.1996656e-08 -1.1670609e-08 -409.68047 0 1242630 -409.68047 -409.68047 -7.9200286e-09 -7.9400882e-09 -3.3773033e-09 -1.2442694e-08 -409.68047 0 Loop time of 32.7948 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 = -409.679920521 -409.680473061 -409.680473061 Force two-norm initial, final = 0.386034 1.52073e-11 Force max component initial, final = 0.353936 1.05763e-11 Final line search alpha, max atom move = 1 1.05763e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.699 | 30.699 | 30.699 | 0.0 | 93.61 Neigh | 0.42972 | 0.42972 | 0.42972 | 0.0 | 1.31 Comm | 0.33863 | 0.33863 | 0.33863 | 0.0 | 1.03 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.01 Other | | 1.326 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242630 -409.59887 -409.59887 151.48089 -242.85437 -43.988462 741.28549 -409.59887 0 1242700 -409.60051 -409.60051 0.44604952 16.14841 -10.035194 -4.7750675 -409.60051 0 1242800 -409.60054 -409.60054 -0.60589833 1.3144522 -1.8010302 -1.331117 -409.60054 0 1242900 -409.60054 -409.60054 1.5562496 1.3437025 2.1120297 1.2130166 -409.60054 0 1243000 -409.60054 -409.60054 -0.2346203 -0.20615009 -0.31703332 -0.1806775 -409.60054 0 1243100 -409.60054 -409.60054 -0.022007975 0.004085931 -0.027724378 -0.042385478 -409.60054 0 1243200 -409.60054 -409.60054 0.0021763554 -0.0044214815 0.0026190489 0.008331499 -409.60054 0 1243300 -409.60054 -409.60054 0.0053120265 0.0088161667 0.01504796 -0.0079280469 -409.60054 0 1243400 -409.60054 -409.60054 1.2343098e-06 -5.918468e-05 0.0001035156 -4.0627987e-05 -409.60054 0 1243500 -409.60054 -409.60054 2.3502048e-08 -3.7329371e-08 1.2535442e-07 -1.7518902e-08 -409.60054 0 1243545 -409.60054 -409.60054 1.2700341e-08 1.6742676e-08 1.0673243e-08 1.0685104e-08 -409.60054 0 Loop time of 41.7278 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 = -409.598866367 -409.600538335 -409.600538335 Force two-norm initial, final = 0.696933 2.1482e-11 Force max component initial, final = 0.630186 1.42373e-11 Final line search alpha, max atom move = 1 1.42373e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.975 | 38.975 | 38.975 | 0.0 | 93.40 Neigh | 0.59696 | 0.59696 | 0.59696 | 0.0 | 1.43 Comm | 0.653 | 0.653 | 0.653 | 0.0 | 1.56 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.00 Other | | 1.5 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1243545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243545 -409.49023 -409.49023 208.3336 -392.39005 0.45048952 1016.9404 -409.49023 0 1243600 -409.49314 -409.49314 -9.6886983 139.24794 -87.539682 -80.774349 -409.49314 0 1243700 -409.49325 -409.49325 6.3392188 3.7916767 1.7689284 13.457051 -409.49325 0 1243800 -409.49325 -409.49325 -1.4572237 -3.9223532 0.30423241 -0.75355042 -409.49325 0 1243900 -409.49325 -409.49325 -0.67612273 -0.77268444 -0.88629865 -0.36938509 -409.49325 0 1244000 -409.49326 -409.49326 -0.14776556 -0.07063219 -0.20672217 -0.16594233 -409.49326 0 1244100 -409.49326 -409.49326 -0.0099096274 -0.046256098 0.038175381 -0.021648165 -409.49326 0 1244200 -409.49326 -409.49326 0.010757846 0.018348279 0.00710882 0.0068164386 -409.49326 0 1244300 -409.49326 -409.49326 0.00066161508 0.0026266223 -0.00084150492 0.0001997279 -409.49326 0 1244305 -409.49326 -409.49326 5.9202265e-05 -0.00024137056 0.0008841702 -0.00046519284 -409.49326 0 Loop time of 35.1962 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 = energy tolerance Energy initial, next-to-last, final = -409.490232 -409.493255039 -409.493255039 Force two-norm initial, final = 0.969632 1.43158e-06 Force max component initial, final = 0.86463 7.51825e-07 Final line search alpha, max atom move = 1 7.51825e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.297 | 32.297 | 32.297 | 0.0 | 91.76 Neigh | 1.0317 | 1.0317 | 1.0317 | 0.0 | 2.93 Comm | 0.56521 | 0.56521 | 0.56521 | 0.0 | 1.61 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.00 Other | | 1.301 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9301 ave 9301 max 9301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1244305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244305 -409.36384 -409.36384 242.14528 -505.22696 34.31901 1197.3438 -409.36384 0 1244400 -409.36793 -409.36793 4.1010309 -0.11674326 4.9724186 7.4474173 -409.36793 0 1244500 -409.36795 -409.36795 0.042014684 2.0237177 1.1645143 -3.062188 -409.36795 0 1244600 -409.36795 -409.36795 -0.5746024 0.12980057 -1.600629 -0.25297879 -409.36795 0 1244700 -409.36795 -409.36795 0.059283636 0.01550351 0.072308671 0.090038728 -409.36795 0 1244800 -409.36795 -409.36795 -0.012873878 -0.030491843 0.014438977 -0.022568768 -409.36795 0 1244900 -409.36795 -409.36795 0.0016391523 0.0019099152 -0.0011185659 0.0041261076 -409.36795 0 1245000 -409.36795 -409.36795 -0.00033535088 -0.00066841749 -0.00020465153 -0.0001329836 -409.36795 0 1245100 -409.36795 -409.36795 -1.5470194e-08 1.9209861e-08 -1.6663442e-07 1.0101398e-07 -409.36795 0 1245200 -409.36795 -409.36795 -1.0082105e-08 -1.4909221e-08 1.3344196e-08 -2.8681289e-08 -409.36795 0 1245217 -409.36795 -409.36795 -1.0723019e-08 -1.4399309e-08 1.392464e-09 -1.9162212e-08 -409.36795 0 Loop time of 41.6398 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 = -409.36384381 -409.367948267 -409.367948267 Force two-norm initial, final = 1.15519 2.08814e-11 Force max component initial, final = 1.01818 1.62919e-11 Final line search alpha, max atom move = 1 1.62919e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.864 | 38.864 | 38.864 | 0.0 | 93.33 Neigh | 0.7136 | 0.7136 | 0.7136 | 0.0 | 1.71 Comm | 0.56559 | 0.56559 | 0.56559 | 0.0 | 1.36 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.04 Other | | 1.478 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245217 -409.22962 -409.22962 260.16229 -572.79515 57.494966 1295.7871 -409.22962 0 1245300 -409.23425 -409.23425 -21.795367 80.861637 -95.296302 -50.951436 -409.23425 0 1245400 -409.23429 -409.23429 -0.25130811 0.12787267 -0.81909583 -0.062701162 -409.23429 0 1245500 -409.23429 -409.23429 -0.38107647 -0.40168715 -0.36768714 -0.37385512 -409.23429 0 1245600 -409.23429 -409.23429 0.0098122714 0.0057490198 0.010862882 0.012824912 -409.23429 0 1245700 -409.23429 -409.23429 4.4203502e-05 0.001196889 -0.0013572099 0.00029293139 -409.23429 0 1245800 -409.23429 -409.23429 1.0065569e-06 -8.8482197e-06 1.7942993e-05 -6.0751025e-06 -409.23429 0 1245872 -409.23429 -409.23429 -1.5721469e-06 -1.4982891e-06 -1.4718907e-06 -1.746261e-06 -409.23429 0 Loop time of 30.0551 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 = -409.229621815 -409.234290215 -409.234290215 Force two-norm initial, final = 1.25841 3.09567e-09 Force max component initial, final = 1.10212 1.48499e-09 Final line search alpha, max atom move = 1 1.48499e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.885 | 27.885 | 27.885 | 0.0 | 92.78 Neigh | 0.60813 | 0.60813 | 0.60813 | 0.0 | 2.02 Comm | 0.63661 | 0.63661 | 0.63661 | 0.0 | 2.12 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0014935 | 0.0014935 | 0.0014935 | 0.0 | 0.00 Other | | 0.9239 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245872 -409.30249 -409.30249 -131.22972 11.049126 241.08135 -645.81962 -409.30249 0 1245900 -409.30354 -409.30354 -4.8894148 39.223911 -29.727458 -24.164697 -409.30354 0 1246000 -409.30368 -409.30368 -10.265828 8.4902461 -33.882859 -5.4048722 -409.30368 0 1246100 -409.30368 -409.30368 0.94466901 2.8138929 3.5490221 -3.528908 -409.30368 0 1246200 -409.30368 -409.30368 -0.94834277 -1.5139427 -1.1618022 -0.16928345 -409.30368 0 1246300 -409.30368 -409.30368 -0.003668208 -0.0064569271 -0.0072444675 0.0026967705 -409.30368 0 1246352 -409.30368 -409.30368 -0.0036346304 -0.0069281575 -0.0066288747 0.0026531409 -409.30368 0 Loop time of 22.5541 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 = -409.302486195 -409.303683098 -409.303683098 Force two-norm initial, final = 0.612669 8.51634e-06 Force max component initial, final = 0.549414 5.89332e-06 Final line search alpha, max atom move = 1 5.89332e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.542 | 20.542 | 20.542 | 0.0 | 91.08 Neigh | 0.76983 | 0.76983 | 0.76983 | 0.0 | 3.41 Comm | 0.3561 | 0.3561 | 0.3561 | 0.0 | 1.58 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.00 Other | | 0.8845 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1246352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246352 -409.17364 -409.17364 245.54058 -606.30035 116.83714 1226.085 -409.17364 0 1246400 -409.17764 -409.17764 12.431577 43.854227 -10.511184 3.9516873 -409.17764 0 1246500 -409.17778 -409.17778 6.3201321 6.7166637 12.683796 -0.44006303 -409.17778 0 1246600 -409.17779 -409.17779 0.76353186 0.5830158 -1.0940114 2.8015912 -409.17779 0 1246700 -409.17779 -409.17779 -0.077007539 -0.56890075 0.80502874 -0.46715061 -409.17779 0 1246800 -409.17779 -409.17779 0.036972317 0.044710691 -0.029295643 0.095501905 -409.17779 0 1246890 -409.17779 -409.17779 0.0011140859 0.0010948324 0.001221169 0.0010262563 -409.17779 0 Loop time of 25.3641 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.173643918 -409.177789312 -409.177789312 Force two-norm initial, final = 1.2158 2.25982e-06 Force max component initial, final = 1.04294 1.03885e-06 Final line search alpha, max atom move = 1 1.03885e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.99 | 22.99 | 22.99 | 0.0 | 90.64 Neigh | 1.0294 | 1.0294 | 1.0294 | 0.0 | 4.06 Comm | 0.3076 | 0.3076 | 0.3076 | 0.0 | 1.21 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.00 Other | | 1.036 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1246890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246890 -409.05426 -409.05426 234.74967 -587.30286 114.76316 1176.7887 -409.05426 0 1246900 -409.05716 -409.05716 63.016919 86.195039 27.137976 75.717743 -409.05716 0 1247000 -409.058 -409.058 3.6765149 2.9023323 6.6883898 1.4388227 -409.058 0 1247100 -409.058 -409.058 4.8491719 5.6612549 4.1887278 4.6975332 -409.058 0 1247200 -409.058 -409.058 0.26791533 0.84059615 0.460183 -0.49703316 -409.058 0 1247300 -409.058 -409.058 -0.0035356969 0.0049028747 0.00011804681 -0.015628012 -409.058 0 1247338 -409.058 -409.058 -0.00044703236 -0.0071957928 -0.005577547 0.011432243 -409.058 0 Loop time of 20.8883 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 = -409.054260458 -409.058000557 -409.058000557 Force two-norm initial, final = 1.16866 1.25371e-05 Force max component initial, final = 1.00122 9.72514e-06 Final line search alpha, max atom move = 1 9.72514e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.01 | 19.01 | 19.01 | 0.0 | 91.01 Neigh | 0.7772 | 0.7772 | 0.7772 | 0.0 | 3.72 Comm | 0.25018 | 0.25018 | 0.25018 | 0.0 | 1.20 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.00 Other | | 0.8492 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247338 -408.94761 -408.94761 212.41294 -531.98099 105.52228 1063.6975 -408.94761 0 1247400 -408.95056 -408.95056 41.747643 25.898296 49.996891 49.347742 -408.95056 0 1247500 -408.95061 -408.95061 0.5080342 -0.68776077 -1.8329998 4.0448632 -408.95061 0 1247600 -408.95061 -408.95061 -0.4606728 -0.18911555 -2.0217616 0.82885872 -408.95061 0 1247700 -408.95061 -408.95061 -1.6973122 -2.9108744 -0.5417703 -1.6392918 -408.95061 0 1247800 -408.95061 -408.95061 -0.0150961 -0.099182489 -0.04321569 0.097109878 -408.95061 0 1247900 -408.95061 -408.95061 -0.047719884 0.022645672 -0.039206257 -0.12659907 -408.95061 0 1248000 -408.95061 -408.95061 0.054381637 0.07260112 0.043791067 0.046752725 -408.95061 0 1248100 -408.95061 -408.95061 0.0076922788 0.0089818152 0.010736548 0.0033584733 -408.95061 0 1248200 -408.95061 -408.95061 3.5839133e-07 1.3744903e-07 7.1215993e-08 8.6650898e-07 -408.95061 0 1248300 -408.95061 -408.95061 1.2516071e-08 1.0155379e-08 1.4579316e-08 1.2813518e-08 -408.95061 0 1248304 -408.95061 -408.95061 -1.0552856e-08 -8.5667723e-09 -1.3502867e-08 -9.5889288e-09 -408.95061 0 Loop time of 44.1084 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 = -408.947609451 -408.950609878 -408.950609878 Force two-norm initial, final = 1.05646 1.92675e-11 Force max component initial, final = 0.905183 1.14917e-11 Final line search alpha, max atom move = 1 1.14917e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.121 | 41.121 | 41.121 | 0.0 | 93.23 Neigh | 0.58081 | 0.58081 | 0.58081 | 0.0 | 1.32 Comm | 0.5433 | 0.5433 | 0.5433 | 0.0 | 1.23 Output | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.00 Modify | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.01 Other | | 1.861 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1248304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248304 -408.85827 -408.85827 179.27647 -450.03396 90.025263 897.83811 -408.85827 0 1248400 -408.86038 -408.86038 1.3037515 2.8198964 -12.055114 13.146472 -408.86038 0 1248500 -408.86039 -408.86039 -0.50309921 -2.1662747 0.74205805 -0.085081 -408.86039 0 1248600 -408.86039 -408.86039 0.21470354 0.66518753 -0.68683501 0.6657581 -408.86039 0 1248700 -408.86039 -408.86039 0.11947794 0.30736678 0.051637395 -0.00057033663 -408.86039 0 1248800 -408.86039 -408.86039 0.0046738865 0.006201733 -0.0098468437 0.01766677 -408.86039 0 1248900 -408.86039 -408.86039 0.00052059724 -0.00038344031 0.0013518354 0.00059339659 -408.86039 0 1249000 -408.86039 -408.86039 1.0741329e-05 1.9509531e-05 6.4922824e-06 6.2221741e-06 -408.86039 0 1249066 -408.86039 -408.86039 1.5672817e-06 6.7228554e-06 5.8503267e-06 -7.8713371e-06 -408.86039 0 Loop time of 34.9034 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 = -408.858274788 -408.86038804 -408.86038804 Force two-norm initial, final = 0.891948 1.01726e-08 Force max component initial, final = 0.764185 6.69895e-09 Final line search alpha, max atom move = 1 6.69895e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.653 | 32.653 | 32.653 | 0.0 | 93.55 Neigh | 0.58793 | 0.58793 | 0.58793 | 0.0 | 1.68 Comm | 0.43221 | 0.43221 | 0.43221 | 0.0 | 1.24 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.00 Other | | 1.228 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249066 -408.78951 -408.78951 139.23214 -346.78082 70.39183 694.08541 -408.78951 0 1249100 -408.79071 -408.79071 19.488172 43.369678 -4.7788479 19.873685 -408.79071 0 1249200 -408.79077 -408.79077 -0.086278941 -0.81230971 1.9271498 -1.3736769 -408.79077 0 1249300 -408.79077 -408.79077 0.030211218 -0.062886108 0.025281011 0.12823875 -408.79077 0 1249400 -408.79077 -408.79077 0.00017272771 -0.00061622418 0.001643487 -0.00050907967 -408.79077 0 1249500 -408.79077 -408.79077 1.89758e-07 -8.3917176e-07 -3.7532796e-07 1.7837737e-06 -408.79077 0 1249600 -408.79077 -408.79077 2.8206839e-09 -8.5647907e-11 -6.5927928e-10 9.2069787e-09 -408.79077 0 1249646 -408.79077 -408.79077 -2.3507194e-09 8.9054042e-09 -8.7603735e-09 -7.1971889e-09 -408.79077 0 Loop time of 26.8487 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.789514345 -408.79077251 -408.79077251 Force two-norm initial, final = 0.689121 1.58427e-11 Force max component initial, final = 0.59086 7.58297e-12 Final line search alpha, max atom move = 1 7.58297e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.943 | 24.943 | 24.943 | 0.0 | 92.90 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 1.79 Comm | 0.39596 | 0.39596 | 0.39596 | 0.0 | 1.47 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.00 Other | | 1.029 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1249646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249646 -408.74354 -408.74354 92.394218 -233.52306 47.002584 463.70313 -408.74354 0 1249700 -408.74409 -408.74409 -27.305418 -24.598982 -19.616272 -37.700999 -408.74409 0 1249800 -408.74411 -408.74411 -0.8863049 -1.3002803 -0.34396334 -1.0146711 -408.74411 0 1249900 -408.74411 -408.74411 -0.014780981 0.10128108 -0.37737949 0.23175546 -408.74411 0 1250000 -408.74411 -408.74411 -0.00069285032 -0.0036085039 -0.0023430797 0.0038730326 -408.74411 0 1250100 -408.74411 -408.74411 -0.00017736727 -0.0017360455 -0.00077308817 0.0019770318 -408.74411 0 1250200 -408.74411 -408.74411 1.3513978e-08 5.359201e-08 -1.9698833e-07 1.8393825e-07 -408.74411 0 1250253 -408.74411 -408.74411 -6.8325377e-08 -4.0062145e-07 2.3013734e-07 -3.4492018e-08 -408.74411 0 Loop time of 27.8007 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 = -408.743538908 -408.744107609 -408.744107609 Force two-norm initial, final = 0.461288 4.19057e-10 Force max component initial, final = 0.394791 3.41144e-10 Final line search alpha, max atom move = 1 3.41144e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.93 | 25.93 | 25.93 | 0.0 | 93.27 Neigh | 0.41134 | 0.41134 | 0.41134 | 0.0 | 1.48 Comm | 0.42198 | 0.42198 | 0.42198 | 0.0 | 1.52 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.08 Other | | 1.015 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1250253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250253 -408.72167 -408.72167 47.24275 -106.67267 24.396351 224.00457 -408.72167 0 1250300 -408.7218 -408.7218 -3.043798 -8.8253841 -0.42187341 0.11586333 -408.7218 0 1250400 -408.72181 -408.72181 2.2840671 3.1580345 2.3873873 1.3067797 -408.72181 0 1250500 -408.72181 -408.72181 0.55726756 0.0492163 -0.63134658 2.253933 -408.72181 0 1250600 -408.72181 -408.72181 0.60664523 0.4040319 0.19955586 1.2163479 -408.72181 0 1250700 -408.72181 -408.72181 0.062770537 0.22632764 0.14936573 -0.18738176 -408.72181 0 1250738 -408.72181 -408.72181 0.035255397 -0.057183654 0.16639376 -0.0034439167 -408.72181 0 Loop time of 22.0503 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 = -408.721667335 -408.721807392 -408.721807392 Force two-norm initial, final = 0.221142 0.000151987 Force max component initial, final = 0.190731 0.000141681 Final line search alpha, max atom move = 1 0.000141681 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.651 | 20.651 | 20.651 | 0.0 | 93.65 Neigh | 0.23978 | 0.23978 | 0.23978 | 0.0 | 1.09 Comm | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.70 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.00 Other | | 0.7829 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250738 -408.72453 -408.72453 -4.5700063 16.279314 -2.6086578 -27.380675 -408.72453 0 1250800 -408.72454 -408.72454 1.0882133 4.226996 0.28851024 -1.2508664 -408.72454 0 1250900 -408.72454 -408.72454 1.9798097 1.6062589 0.66933097 3.663839 -408.72454 0 1251000 -408.72454 -408.72454 -1.0675506 -0.85938423 -0.40562552 -1.9376421 -408.72454 0 1251100 -408.72454 -408.72454 -0.018511874 -0.042265416 -0.022227275 0.0089570686 -408.72454 0 1251200 -408.72454 -408.72454 -0.018111923 -0.025824289 -0.018296358 -0.010215123 -408.72454 0 1251300 -408.72454 -408.72454 -7.0527471e-05 -0.00012544103 1.2170605e-05 -9.8311986e-05 -408.72454 0 1251400 -408.72454 -408.72454 1.0683259e-06 1.1115333e-06 1.2728739e-06 8.2057057e-07 -408.72454 0 1251500 -408.72454 -408.72454 1.8637209e-08 6.0198428e-08 -1.0771283e-08 6.484481e-09 -408.72454 0 1251600 -408.72454 -408.72454 -1.3878038e-08 -2.0450088e-08 -4.3765376e-08 2.258135e-08 -408.72454 0 1251669 -408.72454 -408.72454 -3.0166108e-09 -6.9118652e-09 -2.5164096e-09 3.7844247e-10 -408.72454 0 Loop time of 42.0055 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.72452682 -408.724540987 -408.724540987 Force two-norm initial, final = 0.0337726 8.04111e-12 Force max component initial, final = 0.0233146 5.88538e-12 Final line search alpha, max atom move = 1 5.88538e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.805 | 39.805 | 39.805 | 0.0 | 94.76 Neigh | 0.093719 | 0.093719 | 0.093719 | 0.0 | 0.22 Comm | 0.45187 | 0.45187 | 0.45187 | 0.0 | 1.08 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.01 Other | | 1.653 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 1251669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251669 -408.75201 -408.75201 -52.70902 138.02215 -25.679234 -270.46998 -408.75201 0 1251700 -408.7522 -408.7522 12.76693 13.217633 25.989529 -0.90637161 -408.7522 0 1251800 -408.75221 -408.75221 0.79413758 0.86136286 0.92601442 0.59503546 -408.75221 0 1251900 -408.75221 -408.75221 0.010291417 0.038704664 0.084822644 -0.092653056 -408.75221 0 1252000 -408.75221 -408.75221 -0.0097834343 -0.022562962 -0.02016738 0.01338004 -408.75221 0 1252100 -408.75221 -408.75221 1.7823252e-05 1.9756385e-05 1.2571709e-05 2.1141663e-05 -408.75221 0 1252200 -408.75221 -408.75221 -2.7455435e-07 -3.0713639e-07 -2.4199536e-07 -2.7453131e-07 -408.75221 0 1252300 -408.75221 -408.75221 -8.0408443e-09 -1.0978894e-08 -1.014904e-08 -2.9945988e-09 -408.75221 0 1252370 -408.75221 -408.75221 1.700971e-09 1.2993609e-08 -8.9715391e-10 -6.9935417e-09 -408.75221 0 Loop time of 32.1307 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.752008483 -408.752213905 -408.752213905 Force two-norm initial, final = 0.27004 1.27254e-11 Force max component initial, final = 0.230304 1.10629e-11 Final line search alpha, max atom move = 1 1.10629e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.971 | 29.971 | 29.971 | 0.0 | 93.28 Neigh | 0.4603 | 0.4603 | 0.4603 | 0.0 | 1.43 Comm | 0.43689 | 0.43689 | 0.43689 | 0.0 | 1.36 Output | 0.016689 | 0.016689 | 0.016689 | 0.0 | 0.05 Modify | 0.0015695 | 0.0015695 | 0.0015695 | 0.0 | 0.00 Other | | 1.244 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252370 -408.80334 -408.80334 -99.644884 254.61014 -50.938023 -502.60677 -408.80334 0 1252400 -408.80397 -408.80397 -11.200707 -25.78734 -27.901854 20.087073 -408.80397 0 1252500 -408.80403 -408.80403 4.8031652 7.6987238 2.5640716 4.1467002 -408.80403 0 1252600 -408.80403 -408.80403 -0.40631158 0.13883731 0.19863399 -1.556406 -408.80403 0 1252700 -408.80403 -408.80403 -0.0057878871 -0.025366505 -0.01984291 0.027845755 -408.80403 0 1252800 -408.80403 -408.80403 0.0042533837 -0.026276516 0.026380092 0.012656576 -408.80403 0 1252900 -408.80403 -408.80403 2.0542115e-06 -8.3114104e-05 -6.3593945e-05 0.00015287068 -408.80403 0 1253000 -408.80403 -408.80403 -1.5227727e-06 -2.8943973e-06 -3.2140925e-06 1.5401717e-06 -408.80403 0 1253100 -408.80403 -408.80403 7.5499838e-08 1.9311546e-07 2.6136383e-07 -2.2797978e-07 -408.80403 0 1253102 -408.80403 -408.80403 2.0909868e-08 7.1823329e-09 1.6021924e-08 3.9525348e-08 -408.80403 0 Loop time of 33.5574 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.803342914 -408.804030564 -408.804030564 Force two-norm initial, final = 0.500506 6.70416e-11 Force max component initial, final = 0.427945 3.36557e-11 Final line search alpha, max atom move = 1 3.36557e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.278 | 31.278 | 31.278 | 0.0 | 93.21 Neigh | 0.58806 | 0.58806 | 0.58806 | 0.0 | 1.75 Comm | 0.40437 | 0.40437 | 0.40437 | 0.0 | 1.20 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0016437 | 0.0016437 | 0.0016437 | 0.0 | 0.00 Other | | 1.285 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 1253102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253102 -408.87699 -408.87699 -140.76899 362.48851 -69.678664 -715.11682 -408.87699 0 1253200 -408.87838 -408.87838 12.387531 5.1368909 29.344269 2.6814344 -408.87838 0 1253300 -408.87839 -408.87839 -1.5249445 -3.6190847 -0.27599036 -0.67975827 -408.87839 0 1253400 -408.87839 -408.87839 0.085940118 0.29310918 -0.36999653 0.3347077 -408.87839 0 1253500 -408.87839 -408.87839 0.017809101 -0.0063159844 0.034657272 0.025086017 -408.87839 0 1253600 -408.87839 -408.87839 1.3657812e-06 5.3672736e-06 8.721025e-06 -9.9909548e-06 -408.87839 0 1253700 -408.87839 -408.87839 -2.8845679e-06 -6.2103691e-07 -2.5398394e-06 -5.4928273e-06 -408.87839 0 1253800 -408.87839 -408.87839 -1.6894167e-09 4.8018354e-09 -4.8036569e-09 -5.0664286e-09 -408.87839 0 1253847 -408.87839 -408.87839 -6.1096225e-10 1.0883463e-10 -1.7132601e-09 -2.2846124e-10 -408.87839 0 Loop time of 34.018 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 = -408.876989824 -408.878386052 -408.878386052 Force two-norm initial, final = 0.711749 3.09813e-12 Force max component initial, final = 0.608829 1.45852e-12 Final line search alpha, max atom move = 1 1.45852e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.567 | 31.567 | 31.567 | 0.0 | 92.79 Neigh | 0.67806 | 0.67806 | 0.67806 | 0.0 | 1.99 Comm | 0.43847 | 0.43847 | 0.43847 | 0.0 | 1.29 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.00 Other | | 1.332 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253847 -408.9705 -408.9705 -181.36664 448.10161 -90.577669 -901.62386 -408.9705 0 1253900 -408.97264 -408.97264 -28.703022 -19.338886 -42.884575 -23.885606 -408.97264 0 1254000 -408.97274 -408.97274 -0.56928642 1.1715406 -8.0098769 5.130477 -408.97274 0 1254100 -408.97274 -408.97274 -0.19956839 -1.6580808 0.15840603 0.90096963 -408.97274 0 1254200 -408.97274 -408.97274 0.0017522563 -0.06330954 0.084925649 -0.01635934 -408.97274 0 1254300 -408.97274 -408.97274 0.00066098317 0.00065944173 0.00097077079 0.00035273701 -408.97274 0 1254381 -408.97274 -408.97274 0.00048478083 0.00044927024 0.0012053343 -0.00020026202 -408.97274 0 Loop time of 24.9171 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 = -408.970499205 -408.972740787 -408.972740787 Force two-norm initial, final = 0.894061 1.11364e-06 Force max component initial, final = 0.767512 1.02596e-06 Final line search alpha, max atom move = 1 1.02596e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.665 | 22.665 | 22.665 | 0.0 | 90.96 Neigh | 0.87466 | 0.87466 | 0.87466 | 0.0 | 3.51 Comm | 0.41929 | 0.41929 | 0.41929 | 0.0 | 1.68 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.02155 | 0.02155 | 0.02155 | 0.0 | 0.09 Other | | 0.9364 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1254381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254381 -409.08032 -409.08032 -207.56511 520.50476 -102.01808 -1041.182 -409.08032 0 1254400 -409.08287 -409.08287 -46.82681 -47.322347 -2.9639555 -90.194128 -409.08287 0 1254500 -409.08337 -409.08337 3.0098222 -10.899069 10.456203 9.4723328 -409.08337 0 1254600 -409.08338 -409.08338 -1.3176252 -1.1399597 0.21330669 -3.0262227 -409.08338 0 1254700 -409.08338 -409.08338 0.0012942149 0.39499091 0.2372252 -0.62833346 -409.08338 0 1254800 -409.08338 -409.08338 0.099655721 -0.013718364 0.013106287 0.29957924 -409.08338 0 1254900 -409.08338 -409.08338 0.0016171244 0.0021651927 -0.0026281098 0.0053142901 -409.08338 0 1255000 -409.08338 -409.08338 -0.00030107071 -0.00081298904 -3.4946717e-05 -5.5276374e-05 -409.08338 0 1255083 -409.08338 -409.08338 -4.8945587e-06 -8.4354449e-06 -6.8744195e-06 6.261884e-07 -409.08338 0 Loop time of 32.5466 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.080321298 -409.083382296 -409.083382296 Force two-norm initial, final = 1.03376 1.85818e-08 Force max component initial, final = 0.886159 7.17641e-09 Final line search alpha, max atom move = 1 7.17641e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.846 | 29.846 | 29.846 | 0.0 | 91.70 Neigh | 0.94035 | 0.94035 | 0.94035 | 0.0 | 2.89 Comm | 0.51063 | 0.51063 | 0.51063 | 0.0 | 1.57 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.042388 | 0.042388 | 0.042388 | 0.0 | 0.13 Other | | 1.207 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255083 -409.20152 -409.20152 -226.71332 561.33081 -107.7786 -1133.6922 -409.20152 0 1255100 -409.20457 -409.20457 -7.840697 24.220519 -187.22018 139.47757 -409.20457 0 1255200 -409.20521 -409.20521 8.5813462 7.5400633 13.975411 4.2285638 -409.20521 0 1255300 -409.20522 -409.20522 1.5405305 2.1650862 2.5530154 -0.096510234 -409.20522 0 1255400 -409.20522 -409.20522 0.74150683 -0.10285439 2.4864515 -0.15907658 -409.20522 0 1255500 -409.20522 -409.20522 -0.029477189 -0.54432062 0.52376172 -0.067872671 -409.20522 0 1255600 -409.20522 -409.20522 0.020124848 0.021463723 -0.0013148801 0.040225701 -409.20522 0 1255700 -409.20522 -409.20522 5.933654e-05 -0.00012926673 0.0001919709 0.00011530544 -409.20522 0 1255711 -409.20522 -409.20522 -4.0645528e-06 -6.2570839e-06 -5.4724841e-06 -4.6409047e-07 -409.20522 0 Loop time of 29.3971 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 = -409.20151614 -409.205222747 -409.205222747 Force two-norm initial, final = 1.12362 2.64384e-08 Force max component initial, final = 0.964709 6.43643e-09 Final line search alpha, max atom move = 1 6.43643e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.926 | 26.926 | 26.926 | 0.0 | 91.59 Neigh | 0.99171 | 0.99171 | 0.99171 | 0.0 | 3.37 Comm | 0.3734 | 0.3734 | 0.3734 | 0.0 | 1.27 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.00 Other | | 1.104 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255711 -409.32759 -409.32759 -235.45062 566.27317 -110.0642 -1162.5608 -409.32759 0 1255800 -409.33153 -409.33153 -3.001976 -26.675677 -13.162431 30.832181 -409.33153 0 1255900 -409.33157 -409.33157 -5.8427089 -6.1901644 -4.838148 -6.4998141 -409.33157 0 1256000 -409.33158 -409.33158 -2.3381444 -5.1856944 -0.98632633 -0.84241247 -409.33158 0 1256100 -409.33158 -409.33158 -0.72064948 -1.3145812 0.096490674 -0.94385793 -409.33158 0 1256200 -409.33158 -409.33158 0.0015401407 -0.0085886308 0.0038240691 0.0093849838 -409.33158 0 1256292 -409.33158 -409.33158 -0.0028312666 -0.0048938083 -0.0022436881 -0.0013563034 -409.33158 0 Loop time of 27.4873 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 = -409.32758632 -409.33157846 -409.33157846 Force two-norm initial, final = 1.14922 4.76593e-06 Force max component initial, final = 0.989069 4.16141e-06 Final line search alpha, max atom move = 1 4.16141e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.809 | 24.809 | 24.809 | 0.0 | 90.26 Neigh | 1.1219 | 1.1219 | 1.1219 | 0.0 | 4.08 Comm | 0.4799 | 0.4799 | 0.4799 | 0.0 | 1.75 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.00 Other | | 1.075 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1256292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256292 -409.45043 -409.45043 -225.82269 537.04133 -99.193725 -1115.3157 -409.45043 0 1256300 -409.45293 -409.45293 29.76553 234.32735 -42.74202 -102.28874 -409.45293 0 1256400 -409.45417 -409.45417 -5.8468716 6.3680224 -45.221429 21.312791 -409.45417 0 1256500 -409.4542 -409.4542 6.319239 20.621027 -23.085537 21.422227 -409.4542 0 1256600 -409.4542 -409.4542 0.20645471 0.86448983 -0.82610523 0.58097953 -409.4542 0 1256700 -409.4542 -409.4542 -0.08440451 -0.098409161 -0.082019918 -0.072784451 -409.4542 0 1256800 -409.4542 -409.4542 -0.0099269685 -0.008538882 -0.015311396 -0.0059306275 -409.4542 0 1256900 -409.4542 -409.4542 0.00010851295 5.9753763e-05 0.00014048518 0.0001252999 -409.4542 0 1257000 -409.4542 -409.4542 -8.7376932e-07 9.6370235e-05 -2.4151406e-05 -7.4840137e-05 -409.4542 0 1257100 -409.4542 -409.4542 -8.1902001e-08 4.1408127e-08 -1.0985178e-07 -1.7726235e-07 -409.4542 0 Loop time of 37.5347 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 = -409.450427471 -409.454200055 -409.454200055 Force two-norm initial, final = 1.10045 1.81656e-10 Force max component initial, final = 0.948675 1.50804e-10 Final line search alpha, max atom move = 1 1.50804e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.701 | 34.701 | 34.701 | 0.0 | 92.45 Neigh | 1.0128 | 1.0128 | 1.0128 | 0.0 | 2.70 Comm | 0.48568 | 0.48568 | 0.48568 | 0.0 | 1.29 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.018109 | 0.018109 | 0.018109 | 0.0 | 0.05 Other | | 1.316 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1257100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257100 -409.5607 -409.5607 -200.86897 467.51606 -80.369115 -989.75384 -409.5607 0 1257200 -409.56372 -409.56372 2.6274601 4.5556412 0.76647305 2.5602659 -409.56372 0 1257300 -409.56373 -409.56373 -1.2554213 0.40856178 -4.4448363 0.27001065 -409.56373 0 1257400 -409.56373 -409.56373 0.095521609 0.050814534 -0.2431458 0.47889609 -409.56373 0 1257500 -409.56373 -409.56373 0.0045480135 0.085200241 -0.0081367881 -0.063419412 -409.56373 0 1257600 -409.56373 -409.56373 -0.0018422829 -0.0041766592 -0.0027532561 0.0014030665 -409.56373 0 1257700 -409.56373 -409.56373 2.251102e-05 2.3632129e-05 6.5296826e-05 -2.1395894e-05 -409.56373 0 1257800 -409.56373 -409.56373 5.4456465e-07 1.389895e-06 -6.267978e-06 6.511777e-06 -409.56373 0 1257900 -409.56373 -409.56373 8.7324941e-10 1.4964326e-08 -1.540058e-08 3.0560015e-09 -409.56373 0 1257964 -409.56373 -409.56373 -1.059424e-09 4.7835247e-10 3.1168089e-09 -6.7734334e-09 -409.56373 0 Loop time of 39.5974 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.560696929 -409.563730125 -409.563730125 Force two-norm initial, final = 0.973291 7.18186e-12 Force max component initial, final = 0.841708 5.76124e-12 Final line search alpha, max atom move = 1 5.76124e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.882 | 36.882 | 36.882 | 0.0 | 93.14 Neigh | 0.71477 | 0.71477 | 0.71477 | 0.0 | 1.81 Comm | 0.57336 | 0.57336 | 0.57336 | 0.0 | 1.45 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.022372 | 0.022372 | 0.022372 | 0.0 | 0.06 Other | | 1.405 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257964 -409.6486 -409.6486 -160.27456 350.38653 -48.91617 -782.29403 -409.6486 0 1258000 -409.65035 -409.65035 -10.687362 20.99666 -2.4030295 -50.655716 -409.65035 0 1258100 -409.65052 -409.65052 1.1530042 -4.1635225 8.8002394 -1.1777043 -409.65052 0 1258200 -409.65053 -409.65053 0.47835578 1.43352 -0.76981559 0.77136288 -409.65053 0 1258300 -409.65053 -409.65053 0.0086265039 0.15126286 0.12408421 -0.24946756 -409.65053 0 1258400 -409.65053 -409.65053 -0.0056511205 -0.0015669391 -0.0033993592 -0.011987063 -409.65053 0 1258500 -409.65053 -409.65053 0.0020931586 0.0078216543 0.00027166231 -0.0018138409 -409.65053 0 1258600 -409.65053 -409.65053 0.0030847907 0.0025848025 0.0029115485 0.0037580213 -409.65053 0 1258700 -409.65053 -409.65053 -0.0025614471 -0.0029745649 -0.00042722413 -0.0042825523 -409.65053 0 1258800 -409.65053 -409.65053 -5.717907e-06 -6.5406476e-06 -1.6744191e-06 -8.9386543e-06 -409.65053 0 1258869 -409.65053 -409.65053 -9.9023977e-08 1.2005926e-06 -7.1088621e-07 -7.8677828e-07 -409.65053 0 Loop time of 41.5537 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 = -409.648600238 -409.650526884 -409.650526884 Force two-norm initial, final = 0.762361 1.3712e-09 Force max component initial, final = 0.665166 1.02048e-09 Final line search alpha, max atom move = 1 1.02048e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.465 | 38.465 | 38.465 | 0.0 | 92.57 Neigh | 0.83247 | 0.83247 | 0.83247 | 0.0 | 2.00 Comm | 0.6809 | 0.6809 | 0.6809 | 0.0 | 1.64 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.05 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.00 Other | | 1.552 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1258869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258869 -409.7052 -409.7052 -102.84461 200.70036 -8.6831667 -500.55103 -409.7052 0 1258900 -409.7059 -409.7059 3.5663529 -21.804831 -12.792289 45.296178 -409.7059 0 1259000 -409.70601 -409.70601 -4.105908 10.501208 -8.6357349 -14.183198 -409.70601 0 1259100 -409.70601 -409.70601 -0.51893359 -0.86844785 0.13380131 -0.82215423 -409.70601 0 1259200 -409.70601 -409.70601 -0.81347837 -0.00530287 -1.7865646 -0.64856767 -409.70601 0 1259300 -409.70601 -409.70601 -0.084214849 -0.12160818 -0.18418391 0.053147535 -409.70601 0 1259400 -409.70601 -409.70601 0.03302701 0.0069515656 0.037525791 0.054603674 -409.70601 0 1259500 -409.70601 -409.70601 0.0057943951 0.0052320889 0.0067583138 0.0053927826 -409.70601 0 1259600 -409.70601 -409.70601 -2.2046694e-05 -0.00015178903 -0.00014284525 0.00022849419 -409.70601 0 1259700 -409.70601 -409.70601 2.6981329e-07 2.5549898e-07 2.742978e-07 2.7964309e-07 -409.70601 0 1259744 -409.70601 -409.70601 -2.9628061e-08 -3.8408331e-08 -8.1173082e-09 -4.2358545e-08 -409.70601 0 Loop time of 40.2571 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 = -409.705201194 -409.706012173 -409.706012173 Force two-norm initial, final = 0.480238 5.21378e-11 Force max component initial, final = 0.425551 3.60151e-11 Final line search alpha, max atom move = 1 3.60151e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.279 | 37.279 | 37.279 | 0.0 | 92.60 Neigh | 0.72371 | 0.72371 | 0.72371 | 0.0 | 1.80 Comm | 0.78273 | 0.78273 | 0.78273 | 0.0 | 1.94 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.06 Other | | 1.449 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259744 -409.7244 -409.7244 -34.530977 24.770828 38.322837 -166.6866 -409.7244 0 1259800 -409.72451 -409.72451 -8.0749208 -16.642335 0.10192408 -7.6843514 -409.72451 0 1259900 -409.72451 -409.72451 -0.11650586 3.0921114 -2.7481061 -0.69352289 -409.72451 0 1260000 -409.72451 -409.72451 0.39265965 1.4018818 -0.48871511 0.26481225 -409.72451 0 1260100 -409.72451 -409.72451 0.014154066 -0.048770844 0.07484923 0.016383812 -409.72451 0 1260200 -409.72451 -409.72451 8.3103119e-05 0.005220734 0.0062651488 -0.011236573 -409.72451 0 1260293 -409.72451 -409.72451 1.1739711e-05 -2.040612e-05 0.000146854 -9.1228747e-05 -409.72451 0 Loop time of 24.9469 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 = -409.724400163 -409.724514631 -409.724514631 Force two-norm initial, final = 0.156673 1.49093e-07 Force max component initial, final = 0.141699 1.24835e-07 Final line search alpha, max atom move = 1 1.24835e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.359 | 23.359 | 23.359 | 0.0 | 93.63 Neigh | 0.2575 | 0.2575 | 0.2575 | 0.0 | 1.03 Comm | 0.37709 | 0.37709 | 0.37709 | 0.0 | 1.51 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.00 Other | | 0.9522 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 1260293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260293 -409.70438 -409.70438 37.618169 -158.65354 85.315428 186.19262 -409.70438 0 1260300 -409.70448 -409.70448 -13.317143 -108.37164 19.804752 48.61546 -409.70448 0 1260400 -409.70452 -409.70452 3.7292563 3.6008439 2.5599062 5.0270188 -409.70452 0 1260500 -409.70452 -409.70452 -1.8484624 -0.91792296 -2.7307755 -1.8966888 -409.70452 0 1260600 -409.70452 -409.70452 -0.16357268 0.34032258 -0.17420845 -0.65683218 -409.70452 0 1260700 -409.70452 -409.70452 0.045659517 -0.29715675 0.26850045 0.16563485 -409.70452 0 1260800 -409.70452 -409.70452 -0.018215015 -0.0049810589 -0.041332857 -0.0083311281 -409.70452 0 1260900 -409.70452 -409.70452 -0.033202632 -0.048618487 -0.029733822 -0.021255586 -409.70452 0 1260922 -409.70452 -409.70452 0.016826554 0.034383153 0.0044403721 0.011656138 -409.70452 0 Loop time of 28.7034 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704379567 -409.704522443 -409.704522443 Force two-norm initial, final = 0.228033 3.77607e-05 Force max component initial, final = 0.158277 2.92317e-05 Final line search alpha, max atom move = 1 2.92317e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.821 | 26.821 | 26.821 | 0.0 | 93.44 Neigh | 0.34988 | 0.34988 | 0.34988 | 0.0 | 1.22 Comm | 0.36663 | 0.36663 | 0.36663 | 0.0 | 1.28 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.00 Other | | 1.165 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260922 -409.64824 -409.64824 101.57246 -333.20408 128.82812 509.09335 -409.64824 0 1261000 -409.64907 -409.64907 -10.201917 30.103235 -33.937575 -26.771412 -409.64907 0 1261100 -409.64908 -409.64908 0.1500728 0.34982129 -0.016998321 0.11739544 -409.64908 0 1261200 -409.64909 -409.64909 0.018522529 -0.040152642 -0.0077456782 0.10346591 -409.64909 0 1261300 -409.64909 -409.64909 0.00029083757 0.013843877 -0.010842513 -0.0021288511 -409.64909 0 1261400 -409.64909 -409.64909 4.9059507e-07 1.896774e-06 -6.5332938e-07 2.283406e-07 -409.64909 0 1261475 -409.64909 -409.64909 6.7606468e-09 -2.94446e-08 1.8350824e-08 3.1375717e-08 -409.64909 0 Loop time of 25.5445 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.648236842 -409.649085007 -409.649085007 Force two-norm initial, final = 0.54878 4.02499e-11 Force max component initial, final = 0.432777 2.66698e-11 Final line search alpha, max atom move = 1 2.66698e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.726 | 23.726 | 23.726 | 0.0 | 92.88 Neigh | 0.52658 | 0.52658 | 0.52658 | 0.0 | 2.06 Comm | 0.34469 | 0.34469 | 0.34469 | 0.0 | 1.35 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.00 Other | | 0.9459 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261475 -409.56324 -409.56324 159.99958 -469.10185 162.89721 786.20338 -409.56324 0 1261500 -409.56494 -409.56494 -35.293773 79.601532 -141.48945 -43.993398 -409.56494 0 1261600 -409.56513 -409.56513 0.63920542 -0.75060808 7.5448934 -4.8766691 -409.56513 0 1261700 -409.56513 -409.56513 1.5320379 1.2031957 2.3543459 1.0385722 -409.56513 0 1261800 -409.56513 -409.56513 0.48105874 0.38223877 0.84078537 0.22015209 -409.56513 0 1261900 -409.56513 -409.56513 -0.040102918 -0.050805343 -0.13698154 0.067478132 -409.56513 0 1262000 -409.56513 -409.56513 -2.1301444e-05 0.0002530934 -0.00010721446 -0.00020978328 -409.56513 0 1262100 -409.56513 -409.56513 -2.4145141e-07 -1.3302285e-06 2.6384829e-07 3.4202599e-07 -409.56513 0 1262135 -409.56513 -409.56513 4.7035708e-07 6.5519691e-07 4.0494667e-07 3.5092766e-07 -409.56513 0 Loop time of 30.3876 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 = -409.563236152 -409.565130107 -409.565130107 Force two-norm initial, final = 0.82123 1.08567e-09 Force max component initial, final = 0.668402 5.57242e-10 Final line search alpha, max atom move = 1 5.57242e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.181 | 28.181 | 28.181 | 0.0 | 92.74 Neigh | 0.60901 | 0.60901 | 0.60901 | 0.0 | 2.00 Comm | 0.42203 | 0.42203 | 0.42203 | 0.0 | 1.39 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 1.174 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1262135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262135 -409.45892 -409.45892 197.92037 -567.37595 182.69915 978.43792 -409.45892 0 1262200 -409.46171 -409.46171 -8.069718 21.881043 -11.454955 -34.635241 -409.46171 0 1262300 -409.46176 -409.46176 -4.8767595 -6.6174166 -6.1085867 -1.9042753 -409.46176 0 1262400 -409.46176 -409.46176 -0.31463826 0.030453599 -0.3703925 -0.60397589 -409.46176 0 1262500 -409.46176 -409.46176 0.5001598 0.53499394 1.5044804 -0.53899498 -409.46176 0 1262600 -409.46176 -409.46176 -0.25155534 -0.19482305 -0.47002826 -0.089814716 -409.46176 0 1262700 -409.46176 -409.46176 -0.011501038 -0.056102755 0.00066014693 0.020939494 -409.46176 0 1262800 -409.46176 -409.46176 0.00018218178 -0.00026245431 -0.00037479035 0.00118379 -409.46176 0 1262900 -409.46176 -409.46176 -2.0521586e-07 -7.6357766e-07 3.6516794e-07 -2.1723787e-07 -409.46176 0 1262964 -409.46176 -409.46176 -4.7819498e-09 1.1979069e-08 -1.1958266e-08 -1.4366652e-08 -409.46176 0 Loop time of 38.4088 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 = -409.458924222 -409.461764724 -409.461764724 Force two-norm initial, final = 1.01217 9.66433e-11 Force max component initial, final = 0.831938 1.97269e-11 Final line search alpha, max atom move = 1 1.97269e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.47 | 35.47 | 35.47 | 0.0 | 92.35 Neigh | 0.97537 | 0.97537 | 0.97537 | 0.0 | 2.54 Comm | 0.68054 | 0.68054 | 0.68054 | 0.0 | 1.77 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.042703 | 0.042703 | 0.042703 | 0.0 | 0.11 Other | | 1.24 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1262964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262964 -409.34526 -409.34526 218.40446 -616.95068 189.37792 1082.7861 -409.34526 0 1263000 -409.3484 -409.3484 18.706274 7.6643763 24.641128 23.813318 -409.3484 0 1263100 -409.34861 -409.34861 -9.3929574 -9.5815804 4.440307 -23.037599 -409.34861 0 1263200 -409.34863 -409.34863 10.271359 25.993595 11.023518 -6.2030359 -409.34863 0 1263300 -409.34864 -409.34864 -0.072318865 2.6302648 1.3849552 -4.2321766 -409.34864 0 1263400 -409.34864 -409.34864 -0.40343879 -0.86219321 -0.17895523 -0.16916793 -409.34864 0 1263500 -409.34864 -409.34864 -0.028370725 -0.050332135 -0.054972441 0.0201924 -409.34864 0 1263600 -409.34864 -409.34864 -0.025128827 -0.053203976 -0.044824458 0.022641953 -409.34864 0 1263700 -409.34864 -409.34864 -0.00032592919 -0.0046907838 0.0074402261 -0.0037272299 -409.34864 0 1263800 -409.34864 -409.34864 -4.8528931e-07 -6.8597781e-06 -5.8497593e-06 1.1253669e-05 -409.34864 0 1263900 -409.34864 -409.34864 7.331605e-09 1.8474177e-08 6.2315209e-08 -5.8794571e-08 -409.34864 0 1264000 -409.34864 -409.34864 -5.387623e-10 2.0498261e-09 -3.4629941e-09 -2.0311889e-10 -409.34864 0 1264009 -409.34864 -409.34864 -1.7316379e-09 -1.0939426e-10 -2.2103209e-09 -2.8751985e-09 -409.34864 0 Loop time of 48.5753 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.34526376 -409.348642131 -409.348642131 Force two-norm initial, final = 1.11367 4.86354e-12 Force max component initial, final = 0.920809 2.44469e-12 Final line search alpha, max atom move = 1 2.44469e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.429 | 44.429 | 44.429 | 0.0 | 91.46 Neigh | 1.3979 | 1.3979 | 1.3979 | 0.0 | 2.88 Comm | 0.8369 | 0.8369 | 0.8369 | 0.0 | 1.72 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.002398 | 0.002398 | 0.002398 | 0.0 | 0.00 Other | | 1.908 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 116 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264009 -409.23133 -409.23133 220.99567 -620.77335 183.70129 1100.0591 -409.23133 0 1264100 -409.23471 -409.23471 31.292413 36.231311 8.421148 49.224781 -409.23471 0 1264200 -409.23473 -409.23473 -5.9893387 -4.4106533 -8.4390361 -5.1183266 -409.23473 0 1264300 -409.23473 -409.23473 0.18287281 0.21222263 0.069705045 0.26669076 -409.23473 0 1264400 -409.23473 -409.23473 0.0016902325 -0.00080372751 0.0050852647 0.00078916023 -409.23473 0 1264500 -409.23473 -409.23473 8.2201197e-06 7.3791839e-06 1.4814293e-05 2.466882e-06 -409.23473 0 1264546 -409.23473 -409.23473 2.5977097e-06 -1.4878239e-06 -2.9094956e-06 1.2190449e-05 -409.23473 0 Loop time of 25.002 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 = -409.231332187 -409.234733617 -409.234733617 Force two-norm initial, final = 1.12764 1.08218e-08 Force max component initial, final = 0.935668 1.03671e-08 Final line search alpha, max atom move = 1 1.03671e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 91.63 Neigh | 0.84464 | 0.84464 | 0.84464 | 0.0 | 3.38 Comm | 0.26442 | 0.26442 | 0.26442 | 0.0 | 1.06 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.021633 | 0.021633 | 0.021633 | 0.0 | 0.09 Other | | 0.9618 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1264546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264546 -409.12468 -409.12468 210.06203 -581.9555 168.84556 1043.296 -409.12468 0 1264600 -409.12758 -409.12758 -149.05519 -184.32702 -72.171472 -190.66708 -409.12758 0 1264700 -409.12767 -409.12767 -1.1388711 0.80594429 1.0690515 -5.2916091 -409.12767 0 1264800 -409.12767 -409.12767 -0.093628326 -0.31386252 0.19881107 -0.16583353 -409.12767 0 1264900 -409.12767 -409.12767 -0.00047405484 -0.00056421914 0.00014943402 -0.0010073794 -409.12767 0 1265000 -409.12767 -409.12767 -1.6529027e-05 -1.3528239e-05 -2.2579368e-06 -3.3800905e-05 -409.12767 0 1265100 -409.12767 -409.12767 -2.4595612e-08 -1.5171924e-07 1.5500275e-07 -7.7070348e-08 -409.12767 0 1265133 -409.12767 -409.12767 -7.1328688e-09 -4.9247424e-09 -6.2136737e-09 -1.026019e-08 -409.12767 0 Loop time of 27.197 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.124682202 -409.127674236 -409.127674236 Force two-norm initial, final = 1.0657 1.7228e-11 Force max component initial, final = 0.887553 8.72737e-12 Final line search alpha, max atom move = 1 8.72737e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.121 | 25.121 | 25.121 | 0.0 | 92.37 Neigh | 0.64683 | 0.64683 | 0.64683 | 0.0 | 2.38 Comm | 0.43893 | 0.43893 | 0.43893 | 0.0 | 1.61 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.00 Other | | 0.9887 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1265133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265133 -409.03121 -409.03121 185.5507 -511.13568 145.14237 922.6454 -409.03121 0 1265200 -409.03348 -409.03348 -17.721966 -4.2287282 -38.748322 -10.188849 -409.03348 0 1265300 -409.03352 -409.03352 -0.12054235 -1.1574159 -0.01085455 0.80664339 -409.03352 0 1265400 -409.03352 -409.03352 -0.82803285 -1.6047065 -0.2065952 -0.6727968 -409.03352 0 1265500 -409.03352 -409.03352 0.22713544 0.29301654 0.21792888 0.17046091 -409.03352 0 1265600 -409.03352 -409.03352 -0.00554735 -0.022647695 0.035633878 -0.029628233 -409.03352 0 1265700 -409.03352 -409.03352 -0.00040179586 -0.0013595531 7.0107753e-05 8.405778e-05 -409.03352 0 1265726 -409.03352 -409.03352 -0.00027284133 -1.8894074e-05 -0.0003278292 -0.00047180072 -409.03352 0 Loop time of 27.4662 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 = -409.031213286 -409.033517597 -409.033517597 Force two-norm initial, final = 0.94035 4.91364e-07 Force max component initial, final = 0.785056 4.01398e-07 Final line search alpha, max atom move = 1 4.01398e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.453 | 25.453 | 25.453 | 0.0 | 92.67 Neigh | 0.54837 | 0.54837 | 0.54837 | 0.0 | 2.00 Comm | 0.4185 | 0.4185 | 0.4185 | 0.0 | 1.52 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021725 | 0.021725 | 0.021725 | 0.0 | 0.08 Other | | 1.025 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 47 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 : 1265726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265726 -408.95529 -408.95529 151.14011 -415.83138 115.24353 754.00817 -408.95529 0 1265800 -408.95681 -408.95681 29.043321 19.946296 33.749869 33.433798 -408.95681 0 1265900 -408.95682 -408.95682 -0.14372791 -1.3039048 0.48305755 0.38966349 -408.95682 0 1266000 -408.95682 -408.95682 -0.017016506 -0.31485731 0.081171185 0.18263661 -408.95682 0 1266100 -408.95682 -408.95682 -0.013529618 -0.31817521 0.20730691 0.070279448 -408.95682 0 1266200 -408.95682 -408.95682 -3.1976077e-06 -3.4041999e-05 -7.461859e-06 3.1911035e-05 -408.95682 0 1266300 -408.95682 -408.95682 -4.220361e-06 1.7812201e-06 -4.274098e-06 -1.0168205e-05 -408.95682 0 1266301 -408.95682 -408.95682 7.3258215e-06 1.4129597e-05 8.9129814e-06 -1.0651139e-06 -408.95682 0 Loop time of 26.4957 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 = -408.955292562 -408.956817397 -408.956817397 Force two-norm initial, final = 0.767233 1.43029e-08 Force max component initial, final = 0.641671 1.20281e-08 Final line search alpha, max atom move = 1 1.20281e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.561 | 24.561 | 24.561 | 0.0 | 92.70 Neigh | 0.49938 | 0.49938 | 0.49938 | 0.0 | 1.88 Comm | 0.46067 | 0.46067 | 0.46067 | 0.0 | 1.74 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.00 Other | | 0.9733 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1266301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266301 -408.9 -408.9 110.30439 -301.53935 83.070533 549.38198 -408.9 0 1266400 -408.90081 -408.90081 -1.3716767 -6.4979844 2.5617011 -0.17874668 -408.90081 0 1266500 -408.90081 -408.90081 1.7623767 1.4566855 3.0599195 0.77052499 -408.90081 0 1266600 -408.90081 -408.90081 0.56569142 0.84769882 0.35706763 0.49230781 -408.90081 0 1266700 -408.90081 -408.90081 0.13668091 0.39510893 -0.02364763 0.038581423 -408.90081 0 1266800 -408.90081 -408.90081 0.012424549 -0.014996297 0.038289854 0.013980089 -408.90081 0 1266801 -408.90081 -408.90081 -0.00099213905 -0.0019785949 -0.0035552747 0.0025574525 -408.90081 0 Loop time of 23.0415 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 = -408.899995709 -408.900809159 -408.900809159 Force two-norm initial, final = 0.5585 8.77855e-06 Force max component initial, final = 0.467595 3.02613e-06 Final line search alpha, max atom move = 1 3.02613e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.458 | 21.458 | 21.458 | 0.0 | 93.13 Neigh | 0.44274 | 0.44274 | 0.44274 | 0.0 | 1.92 Comm | 0.27321 | 0.27321 | 0.27321 | 0.0 | 1.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.00 Other | | 0.8661 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266801 -408.8673 -408.8673 67.82937 -175.05063 50.237636 328.3011 -408.8673 0 1266900 -408.86759 -408.86759 1.9937777 1.6282675 6.013616 -1.6605504 -408.86759 0 1267000 -408.86759 -408.86759 -0.14937776 -0.037963288 0.30127722 -0.7114472 -408.86759 0 1267100 -408.86759 -408.86759 -0.073307577 -0.20898789 -0.0099910302 -0.0009438083 -408.86759 0 1267200 -408.86759 -408.86759 0.039344292 -0.022443053 0.15755172 -0.017075791 -408.86759 0 1267300 -408.86759 -408.86759 3.9258212e-05 0.00041433342 0.00068019686 -0.00097675565 -408.86759 0 1267400 -408.86759 -408.86759 4.7782408e-08 -1.7348298e-07 7.6481288e-07 -4.4798268e-07 -408.86759 0 1267462 -408.86759 -408.86759 -3.3860033e-08 -2.5898502e-07 2.4377352e-07 -8.6368608e-08 -408.86759 0 Loop time of 29.8567 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 = -408.867296407 -408.867590349 -408.867590349 Force two-norm initial, final = 0.331898 3.47884e-10 Force max component initial, final = 0.279455 2.20481e-10 Final line search alpha, max atom move = 1 2.20481e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.064 | 28.064 | 28.064 | 0.0 | 94.00 Neigh | 0.21885 | 0.21885 | 0.21885 | 0.0 | 0.73 Comm | 0.36092 | 0.36092 | 0.36092 | 0.0 | 1.21 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.14 Other | | 1.17 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 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 : 1267462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267462 -408.85829 -408.85829 19.469315 -48.46967 14.043603 92.834012 -408.85829 0 1267500 -408.85832 -408.85832 -2.2071629 1.5209103 -8.9145594 0.77216038 -408.85832 0 1267600 -408.85832 -408.85832 -0.53790603 -0.71898177 -1.3017098 0.40697344 -408.85832 0 1267700 -408.85832 -408.85832 0.014639371 0.087705309 -0.040201534 -0.0035856613 -408.85832 0 1267800 -408.85832 -408.85832 0.0016613171 0.0019761457 0.0023920287 0.00061577702 -408.85832 0 1267900 -408.85832 -408.85832 1.3684499e-07 1.7018892e-07 1.0721383e-07 1.331322e-07 -408.85832 0 1267912 -408.85832 -408.85832 -1.8945987e-06 -1.3863969e-06 -1.245057e-06 -3.0523421e-06 -408.85832 0 Loop time of 20.3238 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.858287797 -408.858321074 -408.858321074 Force two-norm initial, final = 0.0948696 3.05236e-09 Force max component initial, final = 0.0790266 2.59834e-09 Final line search alpha, max atom move = 1 2.59834e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 94.72 Neigh | 0.068896 | 0.068896 | 0.068896 | 0.0 | 0.34 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 1.30 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.00 Other | | 0.7397 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1267912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267912 -408.87325 -408.87325 -28.045707 83.293335 -20.594179 -146.83628 -408.87325 0 1268000 -408.87332 -408.87332 -0.48906865 -2.4870632 3.0546617 -2.0348045 -408.87332 0 1268100 -408.87332 -408.87332 -1.5168651 -0.55017771 -1.6704119 -2.3300056 -408.87332 0 1268200 -408.87332 -408.87332 -0.32064078 0.023938315 -0.66480896 -0.32105171 -408.87332 0 1268300 -408.87332 -408.87332 -0.0013098576 -0.010847635 -0.011014858 0.017932921 -408.87332 0 1268400 -408.87332 -408.87332 -4.9324868e-07 -6.9131987e-06 -5.8446281e-06 1.1278081e-05 -408.87332 0 1268500 -408.87332 -408.87332 -8.7241735e-09 -1.7362613e-08 3.4815021e-09 -1.2291409e-08 -408.87332 0 1268515 -408.87332 -408.87332 1.2792205e-09 5.4256942e-09 6.0503236e-09 -7.6383562e-09 -408.87332 0 Loop time of 27.4426 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 = -408.873251775 -408.873320433 -408.873320433 Force two-norm initial, final = 0.151056 1.50384e-11 Force max component initial, final = 0.124999 6.50252e-12 Final line search alpha, max atom move = 1 6.50252e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.8 | 25.8 | 25.8 | 0.0 | 94.02 Neigh | 0.25223 | 0.25223 | 0.25223 | 0.0 | 0.92 Comm | 0.35874 | 0.35874 | 0.35874 | 0.0 | 1.31 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.00 Other | | 1.03 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268515 -408.91167 -408.91167 -75.71023 204.92594 -57.188148 -374.86848 -408.91167 0 1268600 -408.91206 -408.91206 -2.3186685 19.717332 -10.566915 -16.106422 -408.91206 0 1268700 -408.91206 -408.91206 1.2954278 3.0637298 -0.40006332 1.2226171 -408.91206 0 1268800 -408.91206 -408.91206 -0.78090048 1.4071157 -3.6024874 -0.14732981 -408.91206 0 1268900 -408.91206 -408.91206 -0.032467891 -0.047721393 -0.034297744 -0.015384536 -408.91206 0 1269000 -408.91206 -408.91206 -7.6878003e-05 -0.00335633 0.00049839053 0.0026273054 -408.91206 0 1269100 -408.91206 -408.91206 -0.00014273776 8.8972022e-05 0.00017808701 -0.0006952723 -408.91206 0 1269169 -408.91206 -408.91206 -2.5321587e-06 -2.2996201e-06 -3.2054264e-06 -2.0914296e-06 -408.91206 0 Loop time of 30.0826 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 = -408.91167002 -408.912061659 -408.912061659 Force two-norm initial, final = 0.38093 4.56682e-09 Force max component initial, final = 0.319111 2.72857e-09 Final line search alpha, max atom move = 1 2.72857e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.833 | 27.833 | 27.833 | 0.0 | 92.52 Neigh | 0.51202 | 0.51202 | 0.51202 | 0.0 | 1.70 Comm | 0.54272 | 0.54272 | 0.54272 | 0.0 | 1.80 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.00 Other | | 1.193 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 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 : 1269169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269169 -408.97227 -408.97227 -115.75056 324.74919 -88.542843 -583.45802 -408.97227 0 1269200 -408.97316 -408.97316 33.158238 35.369722 -35.957091 100.06208 -408.97316 0 1269300 -408.97322 -408.97322 1.0242669 1.15332 3.8088541 -1.8893732 -408.97322 0 1269400 -408.97322 -408.97322 -0.083628205 0.032677344 0.00067525321 -0.28423721 -408.97322 0 1269500 -408.97322 -408.97322 -0.00049006843 0.00065169447 0.00070895706 -0.0028308568 -408.97322 0 1269600 -408.97322 -408.97322 4.9584707e-08 -1.5933734e-07 2.1143921e-07 9.665225e-08 -408.97322 0 1269652 -408.97322 -408.97322 4.9304886e-07 4.6448086e-07 2.5081605e-07 7.6384966e-07 -408.97322 0 Loop time of 22.116 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 = -408.972267067 -408.973215866 -408.973215866 Force two-norm initial, final = 0.594899 7.94185e-10 Force max component initial, final = 0.49664 6.50233e-10 Final line search alpha, max atom move = 1 6.50233e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 93.18 Neigh | 0.38111 | 0.38111 | 0.38111 | 0.0 | 1.72 Comm | 0.26582 | 0.26582 | 0.26582 | 0.0 | 1.20 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.00 Other | | 0.8596 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1269652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269652 -409.05275 -409.05275 -152.60988 425.74592 -115.33991 -768.23564 -409.05275 0 1269700 -409.05436 -409.05436 6.9212248 10.041087 3.882592 6.8399959 -409.05436 0 1269800 -409.05441 -409.05441 -3.2897313 -14.732324 -0.16828337 5.0314137 -409.05441 0 1269900 -409.05441 -409.05441 1.2988848 2.4690307 1.3001742 0.12744944 -409.05441 0 1270000 -409.05441 -409.05441 -0.28981885 -0.51907684 -0.76663426 0.41625456 -409.05441 0 1270100 -409.05441 -409.05441 -0.17218131 -0.2021855 -0.12783381 -0.18652462 -409.05441 0 1270200 -409.05441 -409.05441 -1.372985e-05 -0.00014549437 0.00034731016 -0.00024300534 -409.05441 0 1270300 -409.05441 -409.05441 3.3297975e-05 3.3508375e-05 2.0657016e-05 4.5728532e-05 -409.05441 0 1270374 -409.05441 -409.05441 -1.497464e-07 1.4612179e-06 -5.9287156e-06 4.0182585e-06 -409.05441 0 Loop time of 33.2761 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 = -409.052748902 -409.054410563 -409.054410563 Force two-norm initial, final = 0.782309 6.33851e-09 Force max component initial, final = 0.653852 5.04569e-09 Final line search alpha, max atom move = 1 5.04569e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.834 | 30.834 | 30.834 | 0.0 | 92.66 Neigh | 0.67221 | 0.67221 | 0.67221 | 0.0 | 2.02 Comm | 0.45711 | 0.45711 | 0.45711 | 0.0 | 1.37 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.00 Other | | 1.31 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 57 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 : 1270374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270374 -409.14977 -409.14977 -183.39363 508.4147 -143.42491 -915.17069 -409.14977 0 1270400 -409.15197 -409.15197 13.916624 -40.583673 35.27157 47.061976 -409.15197 0 1270500 -409.15217 -409.15217 1.6326658 10.532018 -0.27600075 -5.35802 -409.15217 0 1270600 -409.15217 -409.15217 1.3658032 -0.97936932 0.41845611 4.6583228 -409.15217 0 1270700 -409.15217 -409.15217 0.026080118 -0.074535873 -0.047851441 0.20062767 -409.15217 0 1270800 -409.15217 -409.15217 6.6566951e-05 -7.7348445e-05 -7.1522096e-05 0.00034857139 -409.15217 0 1270900 -409.15217 -409.15217 2.2048903e-06 -2.4279555e-06 -8.3150772e-07 9.8741341e-06 -409.15217 0 1271000 -409.15217 -409.15217 3.3450006e-09 -2.0325816e-08 3.7322377e-09 2.662858e-08 -409.15217 0 1271053 -409.15217 -409.15217 -2.5165865e-09 -3.0163225e-09 -2.8555602e-09 -1.6778767e-09 -409.15217 0 Loop time of 31.4081 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 = -409.149768798 -409.152167515 -409.152167515 Force two-norm initial, final = 0.933143 6.5185e-12 Force max component initial, final = 0.778797 2.56583e-12 Final line search alpha, max atom move = 1 2.56583e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.252 | 29.252 | 29.252 | 0.0 | 93.14 Neigh | 0.69151 | 0.69151 | 0.69151 | 0.0 | 2.20 Comm | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.92 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.034271 | 0.034271 | 0.034271 | 0.0 | 0.11 Other | | 1.139 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1271053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271053 -409.25855 -409.25855 -205.40888 563.27571 -164.097 -1015.4054 -409.25855 0 1271100 -409.26145 -409.26145 2.8879906 -2.2056566 38.814032 -27.944404 -409.26145 0 1271200 -409.26155 -409.26155 0.55684674 -0.76201887 -1.1773639 3.609923 -409.26155 0 1271300 -409.26155 -409.26155 -0.46552345 1.009466 -1.4746711 -0.93136524 -409.26155 0 1271400 -409.26155 -409.26155 0.79683676 -0.072327627 1.8364116 0.62642632 -409.26155 0 1271500 -409.26155 -409.26155 -0.0062365735 -0.0033178318 0.029698177 -0.045090065 -409.26155 0 1271600 -409.26155 -409.26155 -0.00048242117 -0.0015941504 2.0584429e-05 0.00012630252 -409.26155 0 1271700 -409.26155 -409.26155 -2.4465951e-05 -5.1804355e-05 -2.2868611e-05 1.2751134e-06 -409.26155 0 1271800 -409.26155 -409.26155 -3.1714827e-07 -1.9903967e-07 -2.1689025e-07 -5.3551488e-07 -409.26155 0 1271872 -409.26155 -409.26155 -7.3247199e-09 -8.1626361e-09 -1.5745647e-08 1.9341232e-09 -409.26155 0 Loop time of 37.8385 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.258547596 -409.261554725 -409.261554725 Force two-norm initial, final = 1.03563 2.61898e-11 Force max component initial, final = 0.863951 1.33963e-11 Final line search alpha, max atom move = 1 1.33963e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.232 | 35.232 | 35.232 | 0.0 | 93.11 Neigh | 0.71394 | 0.71394 | 0.71394 | 0.0 | 1.89 Comm | 0.63097 | 0.63097 | 0.63097 | 0.0 | 1.67 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.042592 | 0.042592 | 0.042592 | 0.0 | 0.11 Other | | 1.218 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271872 -409.37283 -409.37283 -212.33932 591.14353 -177.16671 -1050.9948 -409.37283 0 1271900 -409.3758 -409.3758 27.485095 -8.3257105 72.063328 18.717666 -409.3758 0 1272000 -409.37613 -409.37613 -0.7813412 -0.32403577 4.521267 -6.5412548 -409.37613 0 1272100 -409.37613 -409.37613 2.0406135 0.083629378 2.6608297 3.3773813 -409.37613 0 1272200 -409.37613 -409.37613 -0.15878125 -0.048979458 -0.17342158 -0.2539427 -409.37613 0 1272300 -409.37613 -409.37613 -0.0038914719 -0.002086988 -0.0051105291 -0.0044768986 -409.37613 0 1272400 -409.37613 -409.37613 -1.5116421e-05 -1.4359431e-05 -1.3459057e-05 -1.7530774e-05 -409.37613 0 1272500 -409.37613 -409.37613 8.5755237e-08 6.1388071e-09 2.1461642e-07 3.6510489e-08 -409.37613 0 1272600 -409.37613 -409.37613 1.4238996e-08 2.2811717e-08 1.2218414e-09 1.8683428e-08 -409.37613 0 1272700 -409.37613 -409.37613 -2.620432e-09 2.2280558e-09 -8.2027213e-09 -1.8866304e-09 -409.37613 0 1272746 -409.37613 -409.37613 3.3758959e-09 5.146858e-09 3.8519861e-09 1.1288435e-09 -409.37613 0 Loop time of 40.3424 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 = -409.372825278 -409.376130397 -409.376130397 Force two-norm initial, final = 1.07638 6.03695e-12 Force max component initial, final = 0.894066 4.37623e-12 Final line search alpha, max atom move = 1 4.37623e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.472 | 37.472 | 37.472 | 0.0 | 92.89 Neigh | 0.72683 | 0.72683 | 0.72683 | 0.0 | 1.80 Comm | 0.59248 | 0.59248 | 0.59248 | 0.0 | 1.47 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.06 Other | | 1.528 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272746 -409.48468 -409.48468 -205.96244 576.69254 -178.92598 -1015.6539 -409.48468 0 1272800 -409.48773 -409.48773 -6.6199317 17.151894 -10.23346 -26.77823 -409.48773 0 1272900 -409.48784 -409.48784 -0.34136012 0.64334924 -0.60403678 -1.0633928 -409.48784 0 1273000 -409.48784 -409.48784 0.26340471 0.15050026 0.45435166 0.18536221 -409.48784 0 1273100 -409.48784 -409.48784 -0.0048804365 -0.0075914536 -0.0096809502 0.0026310944 -409.48784 0 1273200 -409.48784 -409.48784 0.0053515332 0.0065784181 0.0094564187 1.976284e-05 -409.48784 0 1273300 -409.48784 -409.48784 -0.00046858125 -0.0016365559 -0.0030393522 0.0032701644 -409.48784 0 1273400 -409.48784 -409.48784 1.0960809e-06 1.3731946e-05 2.9434029e-05 -3.9877733e-05 -409.48784 0 1273500 -409.48784 -409.48784 -9.7053241e-09 -5.1026811e-07 6.001178e-07 -1.1896566e-07 -409.48784 0 1273545 -409.48784 -409.48784 -2.0348866e-08 1.7832989e-08 1.5167288e-08 -9.4046875e-08 -409.48784 0 Loop time of 37.0459 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 = -409.484676508 -409.487839536 -409.487839536 Force two-norm initial, final = 1.04365 8.71699e-11 Force max component initial, final = 0.863841 8.00025e-11 Final line search alpha, max atom move = 1 8.00025e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.293 | 34.293 | 34.293 | 0.0 | 92.57 Neigh | 0.83133 | 0.83133 | 0.83133 | 0.0 | 2.24 Comm | 0.4061 | 0.4061 | 0.4061 | 0.0 | 1.10 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.06 Other | | 1.493 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273545 -409.58489 -409.58489 -184.31589 519.76238 -170.51824 -902.1918 -409.58489 0 1273600 -409.58735 -409.58735 -1.764463 -30.759436 -7.5496257 33.015673 -409.58735 0 1273700 -409.58744 -409.58744 -1.148492 -1.5295726 -1.8399649 -0.075938333 -409.58744 0 1273800 -409.58744 -409.58744 -2.0543469 -0.68959437 -2.6047245 -2.8687219 -409.58744 0 1273900 -409.58744 -409.58744 -0.64799622 -1.2991073 -0.74375592 0.098874542 -409.58744 0 1274000 -409.58744 -409.58744 -0.024959831 0.09166863 -0.2395708 0.073022681 -409.58744 0 1274100 -409.58744 -409.58744 0.015876363 0.0068141818 0.020733009 0.020081899 -409.58744 0 1274200 -409.58744 -409.58744 -0.0032748447 -0.0023095554 -0.0074842843 -3.069432e-05 -409.58744 0 1274300 -409.58744 -409.58744 -0.00029756093 0.0025771117 0.00021296453 -0.0036827591 -409.58744 0 1274400 -409.58744 -409.58744 0.00024799668 0.00051674912 5.2630551e-05 0.00017461038 -409.58744 0 1274424 -409.58744 -409.58744 -0.0011464633 -0.0010030247 -0.0019392487 -0.00049711648 -409.58744 0 Loop time of 40.5533 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 = -409.584894758 -409.58744094 -409.58744094 Force two-norm initial, final = 0.931759 1.9341e-06 Force max component initial, final = 0.767202 1.64907e-06 Final line search alpha, max atom move = 1 1.64907e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.648 | 37.648 | 37.648 | 0.0 | 92.83 Neigh | 0.68636 | 0.68636 | 0.68636 | 0.0 | 1.69 Comm | 0.53212 | 0.53212 | 0.53212 | 0.0 | 1.31 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.01 Other | | 1.685 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274424 -409.66369 -409.66369 -143.49606 422.1103 -149.91391 -702.68458 -409.66369 0 1274500 -409.66525 -409.66525 -4.3213446 -6.2006005 -2.7401075 -4.0233257 -409.66525 0 1274600 -409.66527 -409.66527 -2.1425797 -7.3795203 3.4763131 -2.524532 -409.66527 0 1274700 -409.66528 -409.66528 -0.60831325 -2.0399244 -0.36082954 0.57581421 -409.66528 0 1274800 -409.66528 -409.66528 1.9160413 1.8650815 2.9218972 0.96114525 -409.66528 0 1274900 -409.66528 -409.66528 0.027280955 0.051870075 0.072360824 -0.042388034 -409.66528 0 1275000 -409.66528 -409.66528 0.1016452 0.17413837 0.069594382 0.061202849 -409.66528 0 1275100 -409.66528 -409.66528 0.03628438 0.0054838959 0.040186644 0.063182602 -409.66528 0 1275158 -409.66528 -409.66528 -0.023304908 -0.027888045 -0.012951568 -0.029075112 -409.66528 0 Loop time of 34.0501 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 = -409.663687467 -409.665275948 -409.665275948 Force two-norm initial, final = 0.735599 3.62235e-05 Force max component initial, final = 0.597454 2.47241e-05 Final line search alpha, max atom move = 1 2.47241e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.599 | 31.599 | 31.599 | 0.0 | 92.80 Neigh | 0.79987 | 0.79987 | 0.79987 | 0.0 | 2.35 Comm | 0.41527 | 0.41527 | 0.41527 | 0.0 | 1.22 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.00 Other | | 1.234 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1275158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275158 -409.71202 -409.71202 -86.138194 284.77255 -116.29125 -426.89589 -409.71202 0 1275200 -409.71261 -409.71261 -11.066781 -2.4004286 -32.845131 2.0452158 -409.71261 0 1275300 -409.71264 -409.71264 -2.3675725 -2.0899742 -3.694251 -1.3184924 -409.71264 0 1275400 -409.71264 -409.71264 0.53230956 0.76094946 1.0385748 -0.2025956 -409.71264 0 1275500 -409.71264 -409.71264 -0.070371395 -0.035805818 -0.0030505453 -0.17225782 -409.71264 0 1275600 -409.71264 -409.71264 0.00053063487 0.00050659121 0.00045558001 0.00062973338 -409.71264 0 1275700 -409.71264 -409.71264 6.1941531e-08 9.5725066e-07 4.7076574e-07 -1.2421918e-06 -409.71264 0 1275800 -409.71264 -409.71264 -2.7995033e-07 -5.0175272e-07 -5.273261e-08 -2.8536564e-07 -409.71264 0 1275900 -409.71264 -409.71264 9.0071385e-10 -8.1631716e-09 1.4167967e-08 -3.3026534e-09 -409.71264 0 1275951 -409.71264 -409.71264 -2.668841e-10 -2.5599879e-10 1.0134922e-10 -6.4600272e-10 -409.71264 0 Loop time of 36.5017 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 = -409.712024883 -409.712640308 -409.712640308 Force two-norm initial, final = 0.463895 2.52735e-12 Force max component initial, final = 0.362923 6.99385e-13 Final line search alpha, max atom move = 1 6.99385e-13 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.173 | 34.173 | 34.173 | 0.0 | 93.62 Neigh | 0.47796 | 0.47796 | 0.47796 | 0.0 | 1.31 Comm | 0.52862 | 0.52862 | 0.52862 | 0.0 | 1.45 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.01 Other | | 1.32 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275951 -409.72337 -409.72337 -20.155465 116.24393 -76.272554 -100.43777 -409.72337 0 1276000 -409.72343 -409.72343 -14.436181 2.2312948 -14.557248 -30.98259 -409.72343 0 1276100 -409.72343 -409.72343 0.45667224 0.79783589 -1.5619437 2.1341245 -409.72343 0 1276200 -409.72343 -409.72343 0.74736211 -0.7113492 2.2932851 0.66015042 -409.72343 0 1276300 -409.72343 -409.72343 0.35014733 0.27190511 -0.15893995 0.93747684 -409.72343 0 1276400 -409.72343 -409.72343 0.016116863 -0.18552693 0.19888552 0.034991997 -409.72343 0 1276448 -409.72343 -409.72343 -0.017144507 0.057724175 -0.088045828 -0.021111869 -409.72343 0 Loop time of 23.2108 on 1 procs for 497 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 = -409.723367904 -409.723433967 -409.723433967 Force two-norm initial, final = 0.151017 9.7943e-05 Force max component initial, final = 0.0988173 7.48488e-05 Final line search alpha, max atom move = 1 7.48488e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.666 | 21.666 | 21.666 | 0.0 | 93.34 Neigh | 0.51046 | 0.51046 | 0.51046 | 0.0 | 2.20 Comm | 0.24923 | 0.24923 | 0.24923 | 0.0 | 1.07 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.09 Other | | 0.7638 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276448 -409.69545 -409.69545 52.617702 -69.525938 -28.33871 255.71776 -409.69545 0 1276500 -409.69567 -409.69567 9.9893453 9.8666674 4.4965459 15.604823 -409.69567 0 1276600 -409.69568 -409.69568 0.29853185 0.75685139 1.2280032 -1.089259 -409.69568 0 1276700 -409.69568 -409.69568 -1.8187394 -0.46134033 -1.4631678 -3.5317101 -409.69568 0 1276800 -409.69568 -409.69568 0.46019159 0.35647089 -0.4085333 1.4326372 -409.69568 0 1276900 -409.69568 -409.69568 0.0039833933 -1.107786 -0.72763336 1.8473696 -409.69568 0 1277000 -409.69568 -409.69568 -0.035986123 -0.011109575 0.13309679 -0.22994558 -409.69568 0 1277100 -409.69568 -409.69568 -0.014708865 -0.014431218 -0.022773462 -0.0069219138 -409.69568 0 1277200 -409.69568 -409.69568 1.3173351e-06 9.7040082e-06 8.0911622e-06 -1.3843165e-05 -409.69568 0 1277300 -409.69568 -409.69568 -1.9163004e-09 5.8197946e-09 -2.5794372e-09 -8.9892586e-09 -409.69568 0 1277400 -409.69568 -409.69568 -1.0052098e-09 3.1296047e-09 -2.2521981e-09 -3.8930359e-09 -409.69568 0 1277449 -409.69568 -409.69568 4.0224341e-09 4.4288821e-09 9.3115382e-09 -1.673118e-09 -409.69568 0 Loop time of 46.5965 on 1 procs for 1001 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 = -409.69545121 -409.695678376 -409.695678376 Force two-norm initial, final = 0.239312 9.06089e-12 Force max component initial, final = 0.217378 7.9158e-12 Final line search alpha, max atom move = 1 7.9158e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.112 | 44.112 | 44.112 | 0.0 | 94.67 Neigh | 0.36538 | 0.36538 | 0.36538 | 0.0 | 0.78 Comm | 0.47352 | 0.47352 | 0.47352 | 0.0 | 1.02 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.0027683 | 0.0027683 | 0.0027683 | 0.0 | 0.01 Other | | 1.642 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1277449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277449 -409.63089 -409.63089 121.39265 -247.15765 19.93959 591.396 -409.63089 0 1277500 -409.63194 -409.63194 21.214771 39.162559 19.723478 4.7582765 -409.63194 0 1277600 -409.63197 -409.63197 2.8311378 1.800451 0.32068116 6.3722812 -409.63197 0 1277700 -409.63197 -409.63197 -0.4810658 -1.3602779 -1.3734805 1.290561 -409.63197 0 1277800 -409.63197 -409.63197 0.00034022169 -0.0059556692 -0.0084834303 0.015459765 -409.63197 0 1277900 -409.63197 -409.63197 -2.3950748e-06 -3.2852885e-05 1.9775512e-05 5.892149e-06 -409.63197 0 1278000 -409.63197 -409.63197 1.2879295e-07 -9.8012228e-09 7.4074523e-07 -3.4456517e-07 -409.63197 0 1278026 -409.63197 -409.63197 -3.1266771e-08 -5.3899524e-08 -3.9029239e-08 -8.7154972e-10 -409.63197 0 Loop time of 26.6137 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 = -409.63088584 -409.631969287 -409.631969287 Force two-norm initial, final = 0.570624 5.93411e-11 Force max component initial, final = 0.502749 4.58316e-11 Final line search alpha, max atom move = 1 4.58316e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 92.72 Neigh | 0.38158 | 0.38158 | 0.38158 | 0.0 | 1.43 Comm | 0.48056 | 0.48056 | 0.48056 | 0.0 | 1.81 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.08 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 1.053 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278026 -409.53656 -409.53656 177.08156 -401.85244 59.591851 873.50527 -409.53656 0 1278100 -409.53882 -409.53882 14.619458 23.730226 -7.5536489 27.681796 -409.53882 0 1278200 -409.53884 -409.53884 -3.6496885 -3.3090735 -9.2817794 1.6417874 -409.53884 0 1278300 -409.53885 -409.53885 -0.5188139 2.1422403 -2.770367 -0.92831504 -409.53885 0 1278400 -409.53885 -409.53885 0.013400457 0.12683015 -0.14431311 0.057684333 -409.53885 0 1278500 -409.53885 -409.53885 0.1719643 0.16895743 -0.073035361 0.41997082 -409.53885 0 1278600 -409.53885 -409.53885 0.033105045 0.012538803 0.029960844 0.056815487 -409.53885 0 1278674 -409.53885 -409.53885 -0.00012132634 -0.0042261652 0.0068436656 -0.0029814795 -409.53885 0 Loop time of 29.9998 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 = -409.536555903 -409.538846137 -409.538846137 Force two-norm initial, final = 0.855389 7.55605e-06 Force max component initial, final = 0.742643 5.81875e-06 Final line search alpha, max atom move = 1 5.81875e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.938 | 27.938 | 27.938 | 0.0 | 93.13 Neigh | 0.5418 | 0.5418 | 0.5418 | 0.0 | 1.81 Comm | 0.50591 | 0.50591 | 0.50591 | 0.0 | 1.69 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.07 Other | | 0.992 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1278674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278674 -409.42193 -409.42193 217.96825 -515.71333 90.780485 1078.8376 -409.42193 0 1278700 -409.42495 -409.42495 -127.62748 -103.9895 -216.25409 -62.638841 -409.42495 0 1278800 -409.42531 -409.42531 6.7159049 6.648024 6.2430628 7.2566279 -409.42531 0 1278900 -409.42532 -409.42532 -0.62865616 -4.3430381 2.1897491 0.26732047 -409.42532 0 1279000 -409.42532 -409.42532 0.060428818 -0.11536034 0.44759961 -0.15095282 -409.42532 0 1279100 -409.42532 -409.42532 0.0024967584 -0.014998471 -0.026461417 0.048950163 -409.42532 0 1279107 -409.42532 -409.42532 -0.00053072608 0.001895898 -0.0020453716 -0.0014427047 -409.42532 0 Loop time of 20.5785 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 = -409.421927078 -409.425316499 -409.425316499 Force two-norm initial, final = 1.06365 8.20549e-06 Force max component initial, final = 0.917345 1.73932e-06 Final line search alpha, max atom move = 1 1.73932e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 90.73 Neigh | 0.78458 | 0.78458 | 0.78458 | 0.0 | 3.81 Comm | 0.30764 | 0.30764 | 0.30764 | 0.0 | 1.49 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.01 Other | | 0.8148 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 69 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 : 1279107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279107 -409.29701 -409.29701 241.77991 -582.0335 110.7147 1196.6585 -409.29701 0 1279200 -409.30103 -409.30103 -20.407957 -27.779956 -18.452751 -14.991164 -409.30103 0 1279300 -409.30106 -409.30106 1.045822 -0.48657906 2.2429287 1.3811162 -409.30106 0 1279400 -409.30106 -409.30106 -0.15794346 0.88197657 -0.323929 -1.0318779 -409.30106 0 1279500 -409.30106 -409.30106 -0.29155399 -0.6236811 -0.21139987 -0.039580982 -409.30106 0 1279600 -409.30106 -409.30106 0.018853733 0.030518755 0.029478387 -0.0034359439 -409.30106 0 1279700 -409.30106 -409.30106 1.8606761e-05 0.00038410598 -2.9927997e-05 -0.0002983577 -409.30106 0 1279800 -409.30106 -409.30106 -8.0195467e-05 -9.4165615e-05 -7.008107e-05 -7.6339716e-05 -409.30106 0 1279859 -409.30106 -409.30106 -2.9207015e-06 -2.9840371e-06 -2.7669144e-06 -3.0111529e-06 -409.30106 0 Loop time of 34.5923 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 = -409.297014074 -409.301064239 -409.301064239 Force two-norm initial, final = 1.18342 6.13698e-09 Force max component initial, final = 1.01771 2.56041e-09 Final line search alpha, max atom move = 1 2.56041e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.253 | 32.253 | 32.253 | 0.0 | 93.24 Neigh | 0.51501 | 0.51501 | 0.51501 | 0.0 | 1.49 Comm | 0.54533 | 0.54533 | 0.54533 | 0.0 | 1.58 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 1.276 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279859 -409.37231 -409.37231 -136.70547 12.391418 246.27331 -668.78113 -409.37231 0 1279900 -409.37352 -409.37352 -30.672353 -38.771359 -42.362201 -10.883498 -409.37352 0 1280000 -409.37361 -409.37361 -1.1693849 -1.2915278 -1.0149091 -1.201718 -409.37361 0 1280100 -409.37361 -409.37361 0.57706207 0.87128203 1.2605578 -0.40065357 -409.37361 0 1280200 -409.37361 -409.37361 0.092863315 0.021921165 0.24591367 0.010755112 -409.37361 0 1280300 -409.37361 -409.37361 -0.0037418685 -0.0044908516 -0.0065750608 -0.00015969306 -409.37361 0 1280326 -409.37361 -409.37361 -0.0019370488 -0.0047566683 -0.027895218 0.02684074 -409.37361 0 Loop time of 21.8969 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 = -409.372309996 -409.373614385 -409.373614385 Force two-norm initial, final = 0.633762 3.34071e-05 Force max component initial, final = 0.568885 2.37231e-05 Final line search alpha, max atom move = 1 2.37231e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.108 | 20.108 | 20.108 | 0.0 | 91.83 Neigh | 0.67172 | 0.67172 | 0.67172 | 0.0 | 3.07 Comm | 0.31394 | 0.31394 | 0.31394 | 0.0 | 1.43 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.01 Other | | 0.8012 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 59 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 : 1280326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280326 -409.25194 -409.25194 228.00503 -620.54672 166.01991 1138.5419 -409.25194 0 1280400 -409.25553 -409.25553 6.9287984 -18.710128 1.0106886 38.485834 -409.25553 0 1280500 -409.25559 -409.25559 0.78046226 -1.1108794 2.4370095 1.0152567 -409.25559 0 1280600 -409.25559 -409.25559 1.3704912 1.7931854 0.99090325 1.3273848 -409.25559 0 1280700 -409.25559 -409.25559 0.05923583 0.21235177 -0.093661711 0.059017433 -409.25559 0 1280800 -409.25559 -409.25559 -0.008873668 -0.0068751782 -0.0055620078 -0.014183818 -409.25559 0 1280900 -409.25559 -409.25559 -0.00012458902 -0.00038624164 -1.0969453e-05 2.3444034e-05 -409.25559 0 1281000 -409.25559 -409.25559 -3.7729108e-08 9.2815301e-08 -1.3388395e-07 -7.2118675e-08 -409.25559 0 1281033 -409.25559 -409.25559 -2.8773359e-08 -2.2019654e-07 1.1044048e-06 -9.7052836e-07 -409.25559 0 Loop time of 32.6219 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 = -409.251937209 -409.255590635 -409.255590635 Force two-norm initial, final = 1.15589 1.27396e-09 Force max component initial, final = 0.968362 9.3938e-10 Final line search alpha, max atom move = 1 9.3938e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.236 | 30.236 | 30.236 | 0.0 | 92.69 Neigh | 0.58329 | 0.58329 | 0.58329 | 0.0 | 1.79 Comm | 0.55734 | 0.55734 | 0.55734 | 0.0 | 1.71 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.01 Other | | 1.243 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281033 -409.13838 -409.13838 223.2316 -598.83746 158.89834 1109.6339 -409.13838 0 1281100 -409.14171 -409.14171 -24.568354 -3.2051453 -60.374529 -10.125388 -409.14171 0 1281200 -409.14177 -409.14177 -0.45795083 -2.26429 2.2553297 -1.3648922 -409.14177 0 1281300 -409.14177 -409.14177 -0.8028711 0.14705003 -2.4657424 -0.089920933 -409.14177 0 1281400 -409.14177 -409.14177 -0.72793734 -2.0386639 -1.0246599 0.87951174 -409.14177 0 1281482 -409.14177 -409.14177 0.0014544274 0.031330702 -0.075118863 0.048151443 -409.14177 0 Loop time of 20.9995 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 = -409.138381989 -409.141768294 -409.141768294 Force two-norm initial, final = 1.12343 0.000118127 Force max component initial, final = 0.943956 6.39072e-05 Final line search alpha, max atom move = 1 6.39072e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 92.03 Neigh | 0.57122 | 0.57122 | 0.57122 | 0.0 | 2.72 Comm | 0.24566 | 0.24566 | 0.24566 | 0.0 | 1.17 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.10 Other | | 0.8359 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1281482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281482 -409.03604 -409.03604 202.97909 -543.26712 141.56919 1010.6352 -409.03604 0 1281500 -409.03841 -409.03841 26.209134 37.054182 41.415962 0.15725838 -409.03841 0 1281600 -409.0388 -409.0388 -0.18244762 -0.9756802 -0.0991791 0.52751643 -409.0388 0 1281700 -409.0388 -409.0388 -0.13246979 -0.33234967 0.2558233 -0.320883 -409.0388 0 1281800 -409.0388 -409.0388 -0.026171181 -0.11962685 -0.1431782 0.18429151 -409.0388 0 1281900 -409.0388 -409.0388 0.00024180969 -0.005862108 -0.0074827465 0.014070284 -409.0388 0 1282000 -409.0388 -409.0388 1.2902391e-07 3.9756189e-06 5.6209053e-06 -9.2094525e-06 -409.0388 0 1282100 -409.0388 -409.0388 1.4571824e-08 4.9091036e-09 5.9732045e-09 3.2833165e-08 -409.0388 0 1282142 -409.0388 -409.0388 5.9829576e-08 -8.1177171e-09 7.7597694e-08 1.1000875e-07 -409.0388 0 Loop time of 30.5064 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 = -409.036044363 -409.038803372 -409.038803372 Force two-norm initial, final = 1.02173 1.27328e-10 Force max component initial, final = 0.859903 9.35898e-11 Final line search alpha, max atom move = 1 9.35898e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.261 | 28.261 | 28.261 | 0.0 | 92.64 Neigh | 0.62459 | 0.62459 | 0.62459 | 0.0 | 2.05 Comm | 0.43089 | 0.43089 | 0.43089 | 0.0 | 1.41 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.06 Other | | 1.171 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1282142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282142 -408.94985 -408.94985 170.90401 -460.53738 115.79046 857.45895 -408.94985 0 1282200 -408.95177 -408.95177 5.5425549 6.1786229 -11.477637 21.926679 -408.95177 0 1282300 -408.95181 -408.95181 -0.082344477 -0.27451657 -0.31450657 0.34198971 -408.95181 0 1282400 -408.95181 -408.95181 -0.025746599 0.11126318 -0.17725078 -0.011252192 -408.95181 0 1282500 -408.95181 -408.95181 -4.885051e-05 0.00071716387 0.00011425345 -0.00097796885 -408.95181 0 1282600 -408.95181 -408.95181 1.9161999e-08 6.9984471e-07 5.0720531e-07 -1.149564e-06 -408.95181 0 1282700 -408.95181 -408.95181 2.9441938e-09 -6.8567621e-09 -1.1328539e-08 2.7017882e-08 -408.95181 0 1282800 -408.95181 -408.95181 4.6083848e-09 7.767424e-10 1.0993868e-08 2.0545446e-09 -408.95181 0 1282841 -408.95181 -408.95181 -1.8224669e-08 -3.9910337e-08 -1.8214881e-08 3.4512107e-09 -408.95181 0 Loop time of 32.3081 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 = -408.949852014 -408.951814875 -408.951814875 Force two-norm initial, final = 0.866105 3.7732e-11 Force max component initial, final = 0.729703 3.39756e-11 Final line search alpha, max atom move = 1 3.39756e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.117 | 30.117 | 30.117 | 0.0 | 93.22 Neigh | 0.51591 | 0.51591 | 0.51591 | 0.0 | 1.60 Comm | 0.44151 | 0.44151 | 0.44151 | 0.0 | 1.37 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.00 Other | | 1.232 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282841 -408.88335 -408.88335 133.98688 -353.92035 91.176465 664.70453 -408.88335 0 1282900 -408.8845 -408.8845 -7.3219987 -48.668963 -7.0149479 33.717915 -408.8845 0 1283000 -408.88452 -408.88452 -2.005734 -1.6191897 -7.1090968 2.7110843 -408.88452 0 1283100 -408.88452 -408.88452 -0.27445389 -0.3654621 -1.0385021 0.58060248 -408.88452 0 1283199 -408.88452 -408.88452 0.042577245 0.066607858 0.012601963 0.048521916 -408.88452 0 Loop time of 16.7895 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.88334536 -408.884519988 -408.884519988 Force two-norm initial, final = 0.670308 9.2877e-05 Force max component initial, final = 0.565755 5.67073e-05 Final line search alpha, max atom move = 1 5.67073e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.477 | 15.477 | 15.477 | 0.0 | 92.18 Neigh | 0.58187 | 0.58187 | 0.58187 | 0.0 | 3.47 Comm | 0.21914 | 0.21914 | 0.21914 | 0.0 | 1.31 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.00 Other | | 0.5106 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1283199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283199 -408.83892 -408.83892 89.614803 -235.97383 60.755744 444.0625 -408.83892 0 1283200 -408.83897 -408.83897 -68.542503 -87.508243 -22.338439 -95.780826 -408.83897 0 1283300 -408.83945 -408.83945 2.7246781 0.1338896 2.0696138 5.970531 -408.83945 0 1283400 -408.83945 -408.83945 -0.78853835 -2.0567755 0.061396433 -0.37023593 -408.83945 0 1283500 -408.83945 -408.83945 -0.14409468 -0.43545283 0.11166878 -0.10849998 -408.83945 0 1283600 -408.83945 -408.83945 -0.00017752178 -0.0015264864 -0.0016341672 0.0026280882 -408.83945 0 1283670 -408.83945 -408.83945 -0.0040531591 -0.0032236372 -0.0020147041 -0.0069211359 -408.83945 0 Loop time of 21.6906 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 = -408.838922569 -408.839453021 -408.839453021 Force two-norm initial, final = 0.44781 6.80366e-06 Force max component initial, final = 0.378004 5.89128e-06 Final line search alpha, max atom move = 1 5.89128e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.116 | 20.116 | 20.116 | 0.0 | 92.74 Neigh | 0.45013 | 0.45013 | 0.45013 | 0.0 | 2.08 Comm | 0.30683 | 0.30683 | 0.30683 | 0.0 | 1.41 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.00 Other | | 0.8164 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1283670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283670 -408.81803 -408.81803 43.234728 -110.12052 28.596106 211.2286 -408.81803 0 1283700 -408.81815 -408.81815 2.5856671 -23.99026 15.801213 15.946049 -408.81815 0 1283800 -408.81815 -408.81815 -3.7795778 -0.19915179 -5.403494 -5.7360877 -408.81815 0 1283900 -408.81816 -408.81816 -0.36258939 -0.31061887 -0.78154035 0.0043910443 -408.81816 0 1284000 -408.81816 -408.81816 -0.44143511 -0.36173254 -0.73735018 -0.22522259 -408.81816 0 1284100 -408.81816 -408.81816 -0.016154103 0.039310629 -0.045373675 -0.042399263 -408.81816 0 1284200 -408.81816 -408.81816 -1.5603448e-05 5.4706847e-05 -0.00043568323 0.00033416604 -408.81816 0 1284300 -408.81816 -408.81816 3.4573895e-05 -8.5181501e-05 7.3818298e-05 0.00011508489 -408.81816 0 1284400 -408.81816 -408.81816 -6.7035334e-08 -9.1036541e-07 1.9158933e-06 -1.2066339e-06 -408.81816 0 1284453 -408.81816 -408.81816 4.7291318e-10 -2.9033045e-08 -2.570027e-08 5.6152054e-08 -408.81816 0 Loop time of 35.6666 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 = -408.818027736 -408.818155546 -408.818155546 Force two-norm initial, final = 0.212615 8.73715e-11 Force max component initial, final = 0.179821 4.78018e-11 Final line search alpha, max atom move = 1 4.78018e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.63 | 33.63 | 33.63 | 0.0 | 94.29 Neigh | 0.23968 | 0.23968 | 0.23968 | 0.0 | 0.67 Comm | 0.52934 | 0.52934 | 0.52934 | 0.0 | 1.48 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 1.265 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284453 -408.82132 -408.82132 -3.905412 20.721414 -2.3824207 -30.055229 -408.82132 0 1284500 -408.82133 -408.82133 -0.88940383 0.21880093 -2.8158824 -0.071130039 -408.82133 0 1284600 -408.82133 -408.82133 -0.066028832 0.40081814 2.6291643 -3.2280689 -408.82133 0 1284700 -408.82133 -408.82133 -0.49550224 -0.39201656 -0.73769761 -0.35679256 -408.82133 0 1284781 -408.82133 -408.82133 -0.075211867 -0.22047672 -0.048268694 0.043109808 -408.82133 0 Loop time of 15.1732 on 1 procs for 328 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 = -408.821319204 -408.821333025 -408.821333025 Force two-norm initial, final = 0.036954 0.000203606 Force max component initial, final = 0.0255874 0.0001877 Final line search alpha, max atom move = 1 0.0001877 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 93.20 Neigh | 0.073866 | 0.073866 | 0.073866 | 0.0 | 0.49 Comm | 0.27207 | 0.27207 | 0.27207 | 0.0 | 1.79 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.14 Other | | 0.665 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1284781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284781 -408.84866 -408.84866 -53.62747 144.63465 -36.698112 -268.81895 -408.84866 0 1284800 -408.84884 -408.84884 -4.3822431 -25.774606 35.95936 -23.331484 -408.84884 0 1284900 -408.84886 -408.84886 0.76228766 -0.13510113 0.52702661 1.8949375 -408.84886 0 1285000 -408.84886 -408.84886 0.70656777 2.056039 1.9928455 -1.9291812 -408.84886 0 1285100 -408.84886 -408.84886 -0.15305154 -0.10304965 -0.15531883 -0.20078613 -408.84886 0 1285200 -408.84886 -408.84886 -0.0094636368 -0.031768123 -0.101781 0.10515822 -408.84886 0 1285300 -408.84886 -408.84886 1.2513814e-05 0.00069826676 -0.0010052432 0.00034451786 -408.84886 0 1285400 -408.84886 -408.84886 -2.6339589e-05 1.8968866e-05 -9.3949186e-05 -4.038449e-06 -408.84886 0 1285445 -408.84886 -408.84886 6.6624669e-06 2.1576953e-06 1.0893805e-05 6.9359007e-06 -408.84886 0 Loop time of 30.1296 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 = -408.848658395 -408.848862744 -408.848862744 Force two-norm initial, final = 0.272054 1.12475e-08 Force max component initial, final = 0.228857 9.27413e-09 Final line search alpha, max atom move = 1 9.27413e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.385 | 28.385 | 28.385 | 0.0 | 94.21 Neigh | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.62 Comm | 0.36438 | 0.36438 | 0.36438 | 0.0 | 1.21 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.00 Other | | 1.191 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 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 : 1285445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285445 -408.8992 -408.8992 -96.422245 265.87315 -66.206841 -488.93304 -408.8992 0 1285500 -408.89984 -408.89984 -0.70585942 8.1467693 7.2562205 -17.520568 -408.89984 0 1285600 -408.89987 -408.89987 -0.87414956 -2.5178825 -0.13046147 0.025895276 -408.89987 0 1285700 -408.89987 -408.89987 -0.49922761 0.52729162 -0.043128696 -1.9818458 -408.89987 0 1285800 -408.89987 -408.89987 0.74125446 0.61625778 0.86534521 0.74216039 -408.89987 0 1285900 -408.89987 -408.89987 0.01855197 0.13979746 -0.12910634 0.044964785 -408.89987 0 1286000 -408.89987 -408.89987 0.0041252665 -7.997741e-05 0.0088944366 0.0035613403 -408.89987 0 1286100 -408.89987 -408.89987 1.3623109e-05 -8.1732261e-05 5.8351849e-05 6.4249739e-05 -408.89987 0 1286200 -408.89987 -408.89987 1.6461796e-05 1.6285491e-05 1.5847028e-05 1.7252868e-05 -408.89987 0 1286226 -408.89987 -408.89987 -1.2762964e-08 -7.5316776e-09 -6.8643726e-09 -2.3892842e-08 -408.89987 0 Loop time of 35.7061 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.899203014 -408.899866988 -408.899866988 Force two-norm initial, final = 0.495417 3.53278e-11 Force max component initial, final = 0.416228 2.0341e-11 Final line search alpha, max atom move = 1 2.0341e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.571 | 33.571 | 33.571 | 0.0 | 94.02 Neigh | 0.46944 | 0.46944 | 0.46944 | 0.0 | 1.31 Comm | 0.44899 | 0.44899 | 0.44899 | 0.0 | 1.26 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.06 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.00 Other | | 1.195 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 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 : 1286226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286226 -408.97122 -408.97122 -138.71184 371.73073 -92.729909 -695.13634 -408.97122 0 1286300 -408.97254 -408.97254 -2.7968316 -3.5256822 0.58842061 -5.4532332 -408.97254 0 1286400 -408.97256 -408.97256 -0.94045387 -5.8209903 2.1853527 0.81427596 -408.97256 0 1286500 -408.97256 -408.97256 -0.14417795 -0.10330359 -0.032224675 -0.2970056 -408.97256 0 1286600 -408.97256 -408.97256 -0.04157467 0.083725991 -0.039732377 -0.16871763 -408.97256 0 1286700 -408.97256 -408.97256 -0.0013819804 -0.0018851096 -0.0011124678 -0.0011483639 -408.97256 0 1286800 -408.97256 -408.97256 -3.1111731e-09 -1.7547074e-07 -4.6016885e-09 1.7073891e-07 -408.97256 0 1286900 -408.97256 -408.97256 -1.5166398e-08 -1.6646725e-08 5.5244548e-09 -3.4376925e-08 -408.97256 0 1286950 -408.97256 -408.97256 -8.4974865e-10 1.6338889e-08 -1.1468905e-08 -7.4192292e-09 -408.97256 0 Loop time of 33.296 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 = -408.971220883 -408.972558445 -408.972558445 Force two-norm initial, final = 0.70128 2.001e-11 Force max component initial, final = 0.591714 1.39041e-11 Final line search alpha, max atom move = 1 1.39041e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.094 | 31.094 | 31.094 | 0.0 | 93.39 Neigh | 0.45609 | 0.45609 | 0.45609 | 0.0 | 1.37 Comm | 0.41449 | 0.41449 | 0.41449 | 0.0 | 1.24 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.07 Other | | 1.309 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1286950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286950 -409.06204 -409.06204 -171.64504 465.49269 -115.53628 -864.89154 -409.06204 0 1287000 -409.06407 -409.06407 -19.681823 1.1767619 -40.957229 -19.265002 -409.06407 0 1287100 -409.06415 -409.06415 -0.77150878 -1.9221288 0.18154144 -0.573939 -409.06415 0 1287200 -409.06415 -409.06415 0.45014551 0.28368013 0.71415109 0.35260531 -409.06415 0 1287300 -409.06415 -409.06415 0.13423541 0.20860694 -0.024483495 0.21858278 -409.06415 0 1287400 -409.06415 -409.06415 0.045165929 0.035478293 0.11814753 -0.018128033 -409.06415 0 1287500 -409.06415 -409.06415 -0.0003118533 0.0015660426 -0.0010997061 -0.0014018964 -409.06415 0 1287600 -409.06415 -409.06415 5.5915721e-06 -8.2481275e-05 6.8721379e-05 3.0534612e-05 -409.06415 0 1287700 -409.06415 -409.06415 1.611209e-07 2.9955135e-07 4.1529301e-08 1.4228206e-07 -409.06415 0 1287800 -409.06415 -409.06415 1.3955029e-08 1.2644177e-08 1.0488588e-08 1.8732322e-08 -409.06415 0 1287801 -409.06415 -409.06415 9.0117545e-09 5.0360067e-08 -3.7992294e-08 1.4667491e-08 -409.06415 0 Loop time of 39.1057 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.062039554 -409.064147778 -409.064147778 Force two-norm initial, final = 0.873823 5.56933e-11 Force max component initial, final = 0.736117 4.28464e-11 Final line search alpha, max atom move = 1 4.28464e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.386 | 36.386 | 36.386 | 0.0 | 93.05 Neigh | 0.62716 | 0.62716 | 0.62716 | 0.0 | 1.60 Comm | 0.69078 | 0.69078 | 0.69078 | 0.0 | 1.77 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.00 Other | | 1.399 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287801 -409.16773 -409.16773 -199.16959 535.73874 -139.38058 -993.86692 -409.16773 0 1287900 -409.17054 -409.17054 -14.414454 -4.7221284 -56.643851 18.122617 -409.17054 0 1288000 -409.17056 -409.17056 0.66414473 0.50090893 1.7268949 -0.23536966 -409.17056 0 1288100 -409.17057 -409.17057 0.27631062 -0.26825942 -0.89154264 1.9887339 -409.17057 0 1288200 -409.17057 -409.17057 -0.002570536 -0.22709858 0.37912814 -0.15974117 -409.17057 0 1288300 -409.17057 -409.17057 3.2565644e-05 -1.87741e-05 0.00042233025 -0.00030585921 -409.17057 0 1288400 -409.17057 -409.17057 8.7384122e-06 -1.0513974e-05 -1.6707652e-05 5.3436863e-05 -409.17057 0 1288500 -409.17057 -409.17057 -3.6348233e-08 4.6043225e-07 1.067489e-06 -1.636966e-06 -409.17057 0 1288600 -409.17057 -409.17057 3.2603019e-09 1.8646136e-08 -4.9350135e-09 -3.9302165e-09 -409.17057 0 1288627 -409.17057 -409.17057 -8.9341641e-10 -1.1343505e-08 3.7823845e-09 4.8808711e-09 -409.17057 0 Loop time of 37.8264 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 = -409.167727865 -409.170565263 -409.170565263 Force two-norm initial, final = 1.00525 1.12309e-11 Force max component initial, final = 0.845753 9.64888e-12 Final line search alpha, max atom move = 1 9.64888e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.41 | 35.41 | 35.41 | 0.0 | 93.61 Neigh | 0.59761 | 0.59761 | 0.59761 | 0.0 | 1.58 Comm | 0.35261 | 0.35261 | 0.35261 | 0.0 | 0.93 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.00 Other | | 1.464 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288627 -409.28293 -409.28293 -216.32059 575.88291 -153.70985 -1071.1348 -409.28293 0 1288700 -409.28624 -409.28624 -8.4423705 -17.260303 -2.4533788 -5.6134301 -409.28624 0 1288800 -409.28629 -409.28629 2.0230024 5.3839791 -0.027458994 0.71248704 -409.28629 0 1288900 -409.28629 -409.28629 -0.52456369 -2.7866455 -3.4285518 4.6415062 -409.28629 0 1289000 -409.28629 -409.28629 -0.0059489617 0.038969261 0.06050031 -0.11731646 -409.28629 0 1289100 -409.28629 -409.28629 0.00071914296 0.0010403461 0.0020456667 -0.00092858389 -409.28629 0 1289200 -409.28629 -409.28629 0.00037657718 -5.9945724e-05 0.0018096365 -0.00061995929 -409.28629 0 1289300 -409.28629 -409.28629 0.00017539267 0.00028184476 9.3745185e-05 0.00015058805 -409.28629 0 1289400 -409.28629 -409.28629 -1.4872358e-10 -1.6138963e-07 -2.1901098e-10 1.6116247e-07 -409.28629 0 1289500 -409.28629 -409.28629 -7.7975878e-09 5.6046757e-08 -9.3632391e-08 1.4192871e-08 -409.28629 0 1289600 -409.28629 -409.28629 8.8755974e-09 5.3068848e-09 1.3599991e-08 7.7199165e-09 -409.28629 0 1289677 -409.28629 -409.28629 6.472482e-09 9.4153643e-10 1.8010054e-09 1.6674904e-08 -409.28629 0 Loop time of 47.9216 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.282931609 -409.286293389 -409.286293389 Force two-norm initial, final = 1.08328 1.47225e-11 Force max component initial, final = 0.91134 1.41894e-11 Final line search alpha, max atom move = 1 1.41894e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.677 | 44.677 | 44.677 | 0.0 | 93.23 Neigh | 0.70308 | 0.70308 | 0.70308 | 0.0 | 1.47 Comm | 0.83312 | 0.83312 | 0.83312 | 0.0 | 1.74 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.705 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1289677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289677 -409.40073 -409.40073 -217.29345 583.04004 -157.26417 -1077.6562 -409.40073 0 1289700 -409.40381 -409.40381 -40.845725 -62.770275 -32.796677 -26.970223 -409.40381 0 1289800 -409.40421 -409.40421 5.072709 5.6634072 14.360401 -4.8056812 -409.40421 0 1289900 -409.40422 -409.40422 2.1339018 4.0139099 4.8998731 -2.5120777 -409.40422 0 1290000 -409.40422 -409.40422 0.65739502 -0.38294764 1.6144431 0.74068957 -409.40422 0 1290100 -409.40422 -409.40422 0.038291999 0.028145698 0.087955888 -0.0012255888 -409.40422 0 1290200 -409.40422 -409.40422 0.01354953 0.0065025681 0.026606628 0.0075393949 -409.40422 0 1290300 -409.40422 -409.40422 0.0009439079 0.00021804366 0.0013498094 0.0012638706 -409.40422 0 1290400 -409.40422 -409.40422 4.4277782e-07 7.0290684e-07 5.7904454e-07 4.6382074e-08 -409.40422 0 1290462 -409.40422 -409.40422 1.6614483e-08 2.0228212e-08 3.0910819e-08 -1.2955811e-09 -409.40422 0 Loop time of 36.606 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.400726747 -409.404224033 -409.404224033 Force two-norm initial, final = 1.09207 3.97468e-11 Force max component initial, final = 0.916709 2.62929e-11 Final line search alpha, max atom move = 1 2.62929e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.945 | 33.945 | 33.945 | 0.0 | 92.73 Neigh | 0.85623 | 0.85623 | 0.85623 | 0.0 | 2.34 Comm | 0.63928 | 0.63928 | 0.63928 | 0.0 | 1.75 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 0.01 Other | | 1.163 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1290462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290462 -409.51258 -409.51258 -205.96442 546.2647 -152.37975 -1011.7782 -409.51258 0 1290500 -409.51553 -409.51553 -23.419203 -16.624111 -168.29339 114.6599 -409.51553 0 1290600 -409.51573 -409.51573 5.5092645 4.0463328 6.9210855 5.5603751 -409.51573 0 1290700 -409.51574 -409.51574 -1.1921825 0.73815665 -2.963373 -1.351331 -409.51574 0 1290800 -409.51574 -409.51574 -0.571337 0.39356407 -0.97146528 -1.1361098 -409.51574 0 1290900 -409.51574 -409.51574 -0.0233297 0.068706261 -0.051754598 -0.086940762 -409.51574 0 1291000 -409.51574 -409.51574 -0.036915199 -0.02689091 -0.049095355 -0.034759332 -409.51574 0 1291100 -409.51574 -409.51574 0.0002778236 0.00026946927 0.00022021122 0.00034379031 -409.51574 0 1291200 -409.51574 -409.51574 -2.0598825e-06 6.2838908e-06 2.6456414e-06 -1.510918e-05 -409.51574 0 1291300 -409.51574 -409.51574 1.4857724e-07 2.2262703e-07 1.9725158e-07 2.5853127e-08 -409.51574 0 1291359 -409.51574 -409.51574 3.7490865e-10 -2.5194495e-09 -1.3370079e-09 4.9811833e-09 -409.51574 0 Loop time of 42.0823 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 = -409.512581411 -409.515735897 -409.515735897 Force two-norm initial, final = 1.02569 5.79691e-12 Force max component initial, final = 0.860506 4.23714e-12 Final line search alpha, max atom move = 1 4.23714e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.33 | 38.33 | 38.33 | 0.0 | 91.08 Neigh | 1.1492 | 1.1492 | 1.1492 | 0.0 | 2.73 Comm | 0.63826 | 0.63826 | 0.63826 | 0.0 | 1.52 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.01 Other | | 1.962 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1291359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291359 -409.60895 -409.60895 -175.31459 471.77431 -136.62325 -861.09483 -409.60895 0 1291400 -409.61115 -409.61115 -64.171437 15.912895 -97.534351 -110.89285 -409.61115 0 1291500 -409.61128 -409.61128 -0.55794512 19.151167 -13.827784 -6.9972187 -409.61128 0 1291600 -409.61129 -409.61129 0.70450066 -4.6136697 4.3630852 2.3640865 -409.61129 0 1291700 -409.61129 -409.61129 -0.6705082 0.92957387 -0.87954434 -2.0615541 -409.61129 0 1291800 -409.61129 -409.61129 0.0073052859 -0.031051255 -0.050271666 0.10323878 -409.61129 0 1291900 -409.61129 -409.61129 -0.013285176 -0.027644634 -0.0072949859 -0.0049159093 -409.61129 0 1292000 -409.61129 -409.61129 -0.003421859 -0.0008752549 -0.0015931511 -0.007797171 -409.61129 0 1292100 -409.61129 -409.61129 7.3378983e-06 7.9760441e-06 6.886111e-06 7.1515398e-06 -409.61129 0 1292200 -409.61129 -409.61129 -1.0043761e-07 -1.2932188e-07 3.4421214e-08 -2.0641217e-07 -409.61129 0 1292249 -409.61129 -409.61129 -1.0362045e-08 -9.0708739e-09 -1.8836819e-08 -3.1784424e-09 -409.61129 0 Loop time of 41.2833 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 = -409.608947375 -409.611290096 -409.611290096 Force two-norm initial, final = 0.876848 1.9492e-11 Force max component initial, final = 0.732222 1.60173e-11 Final line search alpha, max atom move = 1 1.60173e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.211 | 38.211 | 38.211 | 0.0 | 92.56 Neigh | 0.93263 | 0.93263 | 0.93263 | 0.0 | 2.26 Comm | 0.54699 | 0.54699 | 0.54699 | 0.0 | 1.32 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.00 Other | | 1.59 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292249 -409.68014 -409.68014 -128.88563 354.64064 -107.91833 -633.37921 -409.68014 0 1292300 -409.68138 -409.68138 -1.6166419 -67.792574 67.157461 -4.2148126 -409.68138 0 1292400 -409.68143 -409.68143 -0.82547531 0.94447813 0.54716629 -3.9680703 -409.68143 0 1292500 -409.68143 -409.68143 0.35821819 -0.86338483 0.61023152 1.3278079 -409.68143 0 1292600 -409.68143 -409.68143 0.23227423 0.14320455 0.32603343 0.22758472 -409.68143 0 1292700 -409.68143 -409.68143 0.0039409109 0.0016183208 -0.03375527 0.043959682 -409.68143 0 1292800 -409.68143 -409.68143 0.0021278794 0.00061946483 0.0020247821 0.0037393913 -409.68143 0 1292894 -409.68143 -409.68143 0.00021402445 -0.0028099829 0.0017213549 0.0017307014 -409.68143 0 Loop time of 29.9139 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 = -409.680141348 -409.681432373 -409.681432373 Force two-norm initial, final = 0.649059 3.2215e-06 Force max component initial, final = 0.538507 2.38832e-06 Final line search alpha, max atom move = 1 2.38832e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.775 | 27.775 | 27.775 | 0.0 | 92.85 Neigh | 0.58965 | 0.58965 | 0.58965 | 0.0 | 1.97 Comm | 0.45334 | 0.45334 | 0.45334 | 0.0 | 1.52 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 1.094 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1292894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292894 -409.71787 -409.71787 -68.828955 199.71599 -70.399991 -335.80286 -409.71787 0 1292900 -409.71811 -409.71811 -49.727184 -70.429159 -11.712801 -67.039592 -409.71811 0 1293000 -409.71825 -409.71825 6.1449658 10.33245 2.009005 6.093442 -409.71825 0 1293100 -409.71825 -409.71825 -1.0941054 -1.8030666 1.18207 -2.6613198 -409.71825 0 1293200 -409.71825 -409.71825 -0.11403856 0.027939861 -0.37278414 0.0027285948 -409.71825 0 1293300 -409.71825 -409.71825 -1.7560111e-05 -0.00022757585 3.2906468e-05 0.00014198905 -409.71825 0 1293311 -409.71825 -409.71825 7.0805398e-05 -0.00025694613 0.00016940732 0.000299955 -409.71825 0 Loop time of 19.5646 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 = -409.717867758 -409.718252043 -409.718252043 Force two-norm initial, final = 0.35126 8.13838e-07 Force max component initial, final = 0.285474 2.55015e-07 Final line search alpha, max atom move = 1 2.55015e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.976 | 17.976 | 17.976 | 0.0 | 91.88 Neigh | 0.60638 | 0.60638 | 0.60638 | 0.0 | 3.10 Comm | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.63 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.6626 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9498 ave 9498 max 9498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1293311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293311 -409.71714 -409.71714 1.6161978 21.253873 -25.516395 9.1111151 -409.71714 0 1293400 -409.71717 -409.71717 0.48562783 1.7872025 -2.360728 2.030409 -409.71717 0 1293500 -409.71717 -409.71717 -1.003969 -1.7282813 -0.68397751 -0.59964826 -409.71717 0 1293600 -409.71717 -409.71717 -0.011602653 -0.061793112 -0.10928387 0.13626902 -409.71717 0 1293653 -409.71717 -409.71717 0.014802099 0.0022145129 0.047704922 -0.005513139 -409.71717 0 Loop time of 15.4837 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 = -409.717141869 -409.717171899 -409.717171899 Force two-norm initial, final = 0.0406886 4.56979e-05 Force max component initial, final = 0.0216909 4.05535e-05 Final line search alpha, max atom move = 1 4.05535e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.555 | 14.555 | 14.555 | 0.0 | 94.00 Neigh | 0.07323 | 0.07323 | 0.07323 | 0.0 | 0.47 Comm | 0.18301 | 0.18301 | 0.18301 | 0.0 | 1.18 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.00 Other | | 0.6717 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293653 -409.67761 -409.67761 74.336312 -161.6614 22.914507 361.75583 -409.67761 0 1293700 -409.67802 -409.67802 -22.382029 -31.546083 3.9799169 -39.579922 -409.67802 0 1293800 -409.67804 -409.67804 -1.9812422 0.55686884 -3.1030446 -3.3975508 -409.67804 0 1293900 -409.67804 -409.67804 -0.55969407 -0.24406106 -0.19908978 -1.2359314 -409.67804 0 1294000 -409.67804 -409.67804 -0.49478776 -0.34657596 -0.99842895 -0.13935838 -409.67804 0 1294100 -409.67804 -409.67804 -0.050025304 -0.1737354 -0.17837995 0.20203945 -409.67804 0 1294200 -409.67804 -409.67804 -0.01123452 -0.014793716 -0.011231855 -0.0076779887 -409.67804 0 1294300 -409.67804 -409.67804 -0.0025212861 -0.0017348345 -0.0018003248 -0.0040286989 -409.67804 0 1294400 -409.67804 -409.67804 2.6259165e-07 1.8553188e-05 -1.7479927e-05 -2.8548543e-07 -409.67804 0 1294500 -409.67804 -409.67804 4.2668261e-09 1.4494287e-08 2.0213452e-08 -2.1907261e-08 -409.67804 0 1294587 -409.67804 -409.67804 -7.9955456e-09 -1.357412e-08 -7.9865148e-09 -2.4260019e-09 -409.67804 0 Loop time of 42.4436 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.677610284 -409.678039908 -409.678039908 Force two-norm initial, final = 0.353481 1.37875e-11 Force max component initial, final = 0.307521 1.15409e-11 Final line search alpha, max atom move = 1 1.15409e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.763 | 39.763 | 39.763 | 0.0 | 93.68 Neigh | 0.40328 | 0.40328 | 0.40328 | 0.0 | 0.95 Comm | 0.54094 | 0.54094 | 0.54094 | 0.0 | 1.27 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 1.733 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1294587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294587 -409.60372 -409.60372 138.78501 -331.28448 67.833689 679.80582 -409.60372 0 1294600 -409.60487 -409.60487 -135.96202 -169.01711 -154.78431 -84.084634 -409.60487 0 1294700 -409.60514 -409.60514 -12.743741 -7.173666 -6.7439072 -24.31365 -409.60514 0 1294800 -409.60514 -409.60514 -0.47884053 -0.040556615 -0.42696271 -0.96900227 -409.60514 0 1294900 -409.60514 -409.60514 0.1023329 -0.082358639 0.25482138 0.13453594 -409.60514 0 1295000 -409.60514 -409.60514 -0.017763515 -0.015972989 -0.020573316 -0.016744238 -409.60514 0 1295100 -409.60514 -409.60514 0.0011475308 0.0013073494 0.00086806707 0.0012671758 -409.60514 0 1295200 -409.60514 -409.60514 7.3950145e-07 -8.32096e-07 -4.406319e-06 7.4569193e-06 -409.60514 0 1295300 -409.60514 -409.60514 -2.5496139e-08 1.1573107e-07 -4.1832444e-07 2.2610495e-07 -409.60514 0 1295400 -409.60514 -409.60514 1.357271e-08 4.4380361e-09 2.5594404e-09 3.3720655e-08 -409.60514 0 1295500 -409.60514 -409.60514 7.80753e-09 -2.4065488e-09 1.7956829e-08 7.8723098e-09 -409.60514 0 1295600 -409.60514 -409.60514 4.014269e-09 1.7516232e-09 4.5041135e-09 5.7870704e-09 -409.60514 0 1295603 -409.60514 -409.60514 -6.4676933e-09 -7.7967265e-09 -8.4874024e-09 -3.1189509e-09 -409.60514 0 Loop time of 46.5573 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60372082 -409.605140394 -409.605140394 Force two-norm initial, final = 0.673661 1.28161e-11 Force max component initial, final = 0.577922 7.21562e-12 Final line search alpha, max atom move = 1 7.21562e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.416 | 43.416 | 43.416 | 0.0 | 93.25 Neigh | 0.62544 | 0.62544 | 0.62544 | 0.0 | 1.34 Comm | 0.7073 | 0.7073 | 0.7073 | 0.0 | 1.52 Output | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.05 Modify | 0.022768 | 0.022768 | 0.022768 | 0.0 | 0.05 Other | | 1.765 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295603 -409.50364 -409.50364 189.76071 -465.6659 102.45173 932.49629 -409.50364 0 1295700 -409.5062 -409.5062 -3.7128459 -27.085687 23.852201 -7.9050519 -409.5062 0 1295800 -409.50622 -409.50622 4.4828985 6.8848447 0.25290649 6.3109443 -409.50622 0 1295900 -409.50623 -409.50623 4.3525451 3.6703796 5.8251442 3.5621114 -409.50623 0 1296000 -409.50623 -409.50623 -0.41511232 -0.4070099 1.2391245 -2.0774515 -409.50623 0 1296100 -409.50623 -409.50623 0.085933602 0.10731307 0.039945766 0.11054197 -409.50623 0 1296200 -409.50623 -409.50623 0.0038787869 -0.033210421 0.030312413 0.014534369 -409.50623 0 1296232 -409.50623 -409.50623 -0.087172374 -0.13500726 -0.013908628 -0.11260124 -409.50623 0 Loop time of 29.5192 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.503636228 -409.506226055 -409.506226055 Force two-norm initial, final = 0.928371 0.000152349 Force max component initial, final = 0.792827 0.000114833 Final line search alpha, max atom move = 1 0.000114833 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.682 | 26.682 | 26.682 | 0.0 | 90.39 Neigh | 1.0469 | 1.0469 | 1.0469 | 0.0 | 3.55 Comm | 0.50043 | 0.50043 | 0.50043 | 0.0 | 1.70 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.00 Other | | 1.288 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1296232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296232 -409.38723 -409.38723 223.34818 -559.08875 126.09529 1103.038 -409.38723 0 1296300 -409.39067 -409.39067 2.4370689 -10.998113 6.6883225 11.620997 -409.39067 0 1296400 -409.39074 -409.39074 0.36509893 -0.067642772 0.42859421 0.73434536 -409.39074 0 1296500 -409.39074 -409.39074 1.1370707 1.5825535 -0.9700299 2.7986886 -409.39074 0 1296600 -409.39074 -409.39074 0.0086077555 0.058952733 0.044199928 -0.077329395 -409.39074 0 1296700 -409.39074 -409.39074 0.00022558581 0.00083443481 -0.00095285288 0.00079517552 -409.39074 0 1296793 -409.39074 -409.39074 -4.7605788e-06 1.4652466e-05 -2.3603697e-05 -5.3305051e-06 -409.39074 0 Loop time of 26.3268 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 = -409.387228124 -409.390742986 -409.390742986 Force two-norm initial, final = 1.10107 1.16861e-07 Force max component initial, final = 0.937968 3.26471e-08 Final line search alpha, max atom move = 1 3.26471e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.831 | 23.831 | 23.831 | 0.0 | 90.52 Neigh | 0.87614 | 0.87614 | 0.87614 | 0.0 | 3.33 Comm | 0.55803 | 0.55803 | 0.55803 | 0.0 | 2.12 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.00 Other | | 1.06 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1296793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296793 -409.26434 -409.26434 238.39899 -604.39158 136.98965 1182.5989 -409.26434 0 1296800 -409.26701 -409.26701 167.5703 -8.0784431 28.407171 482.38217 -409.26701 0 1296900 -409.26827 -409.26827 -14.622939 -22.562581 -10.359628 -10.946608 -409.26827 0 1297000 -409.26828 -409.26828 0.28364651 -0.36019124 4.0344349 -2.8233041 -409.26828 0 1297100 -409.26828 -409.26828 0.0043670184 0.090601332 -0.05102086 -0.026479417 -409.26828 0 1297129 -409.26828 -409.26828 0.0093823909 0.052868234 -0.051872643 0.027151581 -409.26828 0 Loop time of 15.722 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.264342791 -409.268278268 -409.268278268 Force two-norm initial, final = 1.18205 7.95626e-05 Force max component initial, final = 1.00581 4.49871e-05 Final line search alpha, max atom move = 1 4.49871e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.363 | 14.363 | 14.363 | 0.0 | 91.36 Neigh | 0.47976 | 0.47976 | 0.47976 | 0.0 | 3.05 Comm | 0.23983 | 0.23983 | 0.23983 | 0.0 | 1.53 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.6385 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1297129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297129 -409.14367 -409.14367 235.49603 -607.34062 136.38409 1177.4446 -409.14367 0 1297200 -409.14741 -409.14741 -12.268204 -13.931085 -11.971853 -10.901674 -409.14741 0 1297300 -409.14749 -409.14749 3.8992078 7.4612584 -3.4879842 7.7243493 -409.14749 0 1297400 -409.14749 -409.14749 0.022623617 0.20197913 -0.011752827 -0.12235545 -409.14749 0 1297500 -409.14749 -409.14749 0.0075208207 0.012428243 0.0089488271 0.0011853925 -409.14749 0 1297600 -409.14749 -409.14749 6.3012261e-06 3.2766433e-05 3.1788297e-05 -4.5651052e-05 -409.14749 0 1297700 -409.14749 -409.14749 -6.7382964e-09 1.200172e-08 -2.5802565e-08 -6.4140437e-09 -409.14749 0 1297736 -409.14749 -409.14749 -1.6910648e-08 -2.195672e-08 -8.4009108e-09 -2.0374312e-08 -409.14749 0 Loop time of 28.2973 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 = -409.143674158 -409.147485895 -409.147485895 Force two-norm initial, final = 1.17856 3.50727e-11 Force max component initial, final = 1.00162 1.8687e-11 Final line search alpha, max atom move = 1 1.8687e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.969 | 25.969 | 25.969 | 0.0 | 91.77 Neigh | 0.76065 | 0.76065 | 0.76065 | 0.0 | 2.69 Comm | 0.48335 | 0.48335 | 0.48335 | 0.0 | 1.71 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.01 Other | | 1.082 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1297736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297736 -409.03232 -409.03232 220.41138 -565.86085 126.22884 1100.8662 -409.03232 0 1297800 -409.03555 -409.03555 -61.58344 -17.1626 -120.9679 -46.619824 -409.03555 0 1297900 -409.03558 -409.03558 -0.23296539 -2.340017 7.9117925 -6.2706716 -409.03558 0 1298000 -409.03559 -409.03559 0.29641858 0.56986721 0.43422947 -0.11484093 -409.03559 0 1298100 -409.03559 -409.03559 0.078937893 0.083727682 0.07937614 0.073709857 -409.03559 0 1298200 -409.03559 -409.03559 0.0085141582 0.011642333 0.015793707 -0.0018935655 -409.03559 0 1298300 -409.03559 -409.03559 0.0011679686 0.00074633316 0.00056777976 0.002189793 -409.03559 0 1298400 -409.03559 -409.03559 -6.3326445e-06 0.00026239316 -2.3692755e-05 -0.00025769833 -409.03559 0 1298500 -409.03559 -409.03559 -5.7901146e-07 -1.5862286e-06 7.1542459e-07 -8.6623041e-07 -409.03559 0 1298591 -409.03559 -409.03559 -3.2077823e-08 -9.9730177e-08 4.7379956e-08 -4.3883247e-08 -409.03559 0 Loop time of 39.0652 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 = -409.032323143 -409.035585662 -409.035585662 Force two-norm initial, final = 1.1006 1.10642e-10 Force max component initial, final = 0.936668 8.48924e-11 Final line search alpha, max atom move = 1 8.48924e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.493 | 36.493 | 36.493 | 0.0 | 93.41 Neigh | 0.45423 | 0.45423 | 0.45423 | 0.0 | 1.16 Comm | 0.41172 | 0.41172 | 0.41172 | 0.0 | 1.05 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.01 Other | | 1.704 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1298591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298591 -408.93574 -408.93574 192.51208 -496.8143 110.80859 963.54194 -408.93574 0 1298600 -408.93764 -408.93764 -51.759592 113.11808 -179.83501 -88.561847 -408.93764 0 1298700 -408.93818 -408.93818 15.079046 15.733511 7.2675361 22.23609 -408.93818 0 1298800 -408.9382 -408.9382 -1.9929543 5.3280486 -10.799319 -0.50759216 -408.9382 0 1298900 -408.9382 -408.9382 2.1265598 1.9143536 1.576989 2.8883369 -408.9382 0 1299000 -408.9382 -408.9382 0.0060325296 0.001306846 0.037868583 -0.021077841 -408.9382 0 1299070 -408.9382 -408.9382 -0.00015809465 -0.0011423223 -0.0016199629 0.0022880013 -408.9382 0 Loop time of 22.901 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 = -408.93573894 -408.938202762 -408.938202762 Force two-norm initial, final = 0.963636 8.62037e-06 Force max component initial, final = 0.819985 1.9469e-06 Final line search alpha, max atom move = 1 1.9469e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.596 | 20.596 | 20.596 | 0.0 | 89.93 Neigh | 1.1278 | 1.1278 | 1.1278 | 0.0 | 4.92 Comm | 0.30743 | 0.30743 | 0.30743 | 0.0 | 1.34 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.00 Other | | 0.8684 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 101 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 : 1299070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299070 -408.8579 -408.8579 156.55859 -401.984 90.37726 781.28251 -408.8579 0 1299100 -408.85941 -408.85941 -21.402128 -8.5262936 -34.665838 -21.014253 -408.85941 0 1299200 -408.85951 -408.85951 5.9446161 0.7848347 9.8074678 7.2415457 -408.85951 0 1299300 -408.85951 -408.85951 0.36376805 0.12741578 0.43814183 0.52574655 -408.85951 0 1299400 -408.85951 -408.85951 0.016815628 -0.018057243 0.04531256 0.023191567 -408.85951 0 1299500 -408.85951 -408.85951 -0.026007128 -0.025098987 -0.015196825 -0.037725573 -408.85951 0 1299556 -408.85951 -408.85951 -0.0017376336 0.0047849918 0.0020131677 -0.01201106 -408.85951 0 Loop time of 22.7089 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 = -408.857903974 -408.859510445 -408.859510445 Force two-norm initial, final = 0.780944 1.14761e-05 Force max component initial, final = 0.664995 1.02224e-05 Final line search alpha, max atom move = 1 1.02224e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 91.07 Neigh | 0.73189 | 0.73189 | 0.73189 | 0.0 | 3.22 Comm | 0.49017 | 0.49017 | 0.49017 | 0.0 | 2.16 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.00 Other | | 0.8049 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299556 -408.80161 -408.80161 113.25661 -290.71511 65.304379 565.18057 -408.80161 0 1299600 -408.8024 -408.8024 -2.1234048 7.4298871 -2.1158949 -11.684206 -408.8024 0 1299700 -408.80245 -408.80245 -0.02386246 0.067037059 -0.35148567 0.21286124 -408.80245 0 1299800 -408.80245 -408.80245 -0.25056778 -0.34943118 -0.31700903 -0.085263129 -408.80245 0 1299900 -408.80245 -408.80245 -0.16784216 0.0011402095 -0.19433964 -0.31032706 -408.80245 0 1300000 -408.80245 -408.80245 -0.012925604 -0.019200942 -0.014828009 -0.004747862 -408.80245 0 1300100 -408.80245 -408.80245 -0.0021379513 -0.0031682258 -0.0011399877 -0.0021056404 -408.80245 0 1300200 -408.80245 -408.80245 -7.8797564e-06 -9.3575447e-06 -1.1616002e-05 -2.6657227e-06 -408.80245 0 1300300 -408.80245 -408.80245 -6.3749872e-08 -3.8635313e-06 4.0709613e-06 -3.9867956e-07 -408.80245 0 1300400 -408.80245 -408.80245 2.3710758e-09 9.5495805e-09 -4.6500579e-09 2.2137047e-09 -408.80245 0 1300457 -408.80245 -408.80245 -2.4028423e-09 9.0006277e-10 2.6349929e-09 -1.0743582e-08 -408.80245 0 Loop time of 41.1621 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.801606609 -408.802452098 -408.802452098 Force two-norm initial, final = 0.565051 1.10504e-11 Force max component initial, final = 0.481127 9.14526e-12 Final line search alpha, max atom move = 1 9.14526e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.73 | 38.73 | 38.73 | 0.0 | 94.09 Neigh | 0.31355 | 0.31355 | 0.31355 | 0.0 | 0.76 Comm | 0.47313 | 0.47313 | 0.47313 | 0.0 | 1.15 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.002265 | 0.002265 | 0.002265 | 0.0 | 0.01 Other | | 1.642 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1300457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300457 -408.76862 -408.76862 68.733236 -167.41547 39.112665 334.50252 -408.76862 0 1300500 -408.76891 -408.76891 -15.107921 -13.104557 -12.623715 -19.595492 -408.76891 0 1300600 -408.76892 -408.76892 0.10097473 0.10030755 -0.0566517 0.25926834 -408.76892 0 1300700 -408.76892 -408.76892 -1.3203255 -0.61347075 -1.3528 -1.9947057 -408.76892 0 1300800 -408.76892 -408.76892 -0.0033809019 -0.013099812 0.0079614544 -0.0050043483 -408.76892 0 1300900 -408.76892 -408.76892 -1.201101e-06 -4.976447e-05 5.7670945e-05 -1.1509779e-05 -408.76892 0 1301000 -408.76892 -408.76892 1.8447714e-08 -3.1479303e-08 5.8530677e-08 2.8291766e-08 -408.76892 0 1301003 -408.76892 -408.76892 -3.9148442e-08 -4.2912455e-08 -4.2802658e-08 -3.1730213e-08 -408.76892 0 Loop time of 25.3267 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 = -408.768618507 -408.768918716 -408.768918716 Force two-norm initial, final = 0.332842 9.0495e-11 Force max component initial, final = 0.284785 3.6539e-11 Final line search alpha, max atom move = 1 3.6539e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.329 | 23.329 | 23.329 | 0.0 | 92.11 Neigh | 0.52422 | 0.52422 | 0.52422 | 0.0 | 2.07 Comm | 0.33733 | 0.33733 | 0.33733 | 0.0 | 1.33 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.01 Other | | 1.134 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 1301003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301003 -408.75993 -408.75993 20.382425 -41.949787 11.989637 91.107426 -408.75993 0 1301100 -408.75996 -408.75996 1.869057 1.7364294 3.0636833 0.80705845 -408.75996 0 1301200 -408.75996 -408.75996 0.024593405 0.077876999 0.034808397 -0.038905179 -408.75996 0 1301300 -408.75996 -408.75996 -0.0020578899 -0.0027139496 -0.008736197 0.005276477 -408.75996 0 1301400 -408.75996 -408.75996 0.0004165385 0.0004393662 0.00044954708 0.00036070222 -408.75996 0 1301500 -408.75996 -408.75996 -1.1084648e-07 4.7793373e-08 -2.1969669e-07 -1.6063611e-07 -408.75996 0 1301543 -408.75996 -408.75996 -5.4950187e-09 -9.0956106e-09 4.990168e-10 -7.8884623e-09 -408.75996 0 Loop time of 24.6903 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 = -408.759925224 -408.759957739 -408.759957739 Force two-norm initial, final = 0.091062 1.11549e-11 Force max component initial, final = 0.077571 7.74448e-12 Final line search alpha, max atom move = 1 7.74448e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 94.04 Neigh | 0.11763 | 0.11763 | 0.11763 | 0.0 | 0.48 Comm | 0.40497 | 0.40497 | 0.40497 | 0.0 | 1.64 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.01 Other | | 0.946 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301543 -408.77578 -408.77578 -31.865463 81.465297 -18.602061 -158.45962 -408.77578 0 1301600 -408.77585 -408.77585 2.1461435 3.2537991 2.0356556 1.1489759 -408.77585 0 1301700 -408.77585 -408.77585 -1.1751324 -2.8788121 -0.41704405 -0.22954105 -408.77585 0 1301800 -408.77585 -408.77585 -0.10900365 -0.14579882 -0.029128784 -0.15208334 -408.77585 0 1301900 -408.77585 -408.77585 -0.0036880232 0.013314065 0.0043844845 -0.028762619 -408.77585 0 1302000 -408.77585 -408.77585 0.00013467007 -0.00088784022 -0.00096803132 0.0022598818 -408.77585 0 1302100 -408.77585 -408.77585 2.2857789e-06 1.4473439e-05 -3.4590019e-06 -4.1570999e-06 -408.77585 0 1302200 -408.77585 -408.77585 1.2923056e-08 1.4235867e-08 -1.0148778e-07 1.2602108e-07 -408.77585 0 1302252 -408.77585 -408.77585 1.3666148e-10 -2.5910326e-09 -2.7887882e-09 5.7898052e-09 -408.77585 0 Loop time of 34.5591 on 1 procs for 709 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.775775737 -408.775852863 -408.775852863 Force two-norm initial, final = 0.159214 2.06251e-11 Force max component initial, final = 0.134919 4.92975e-12 Final line search alpha, max atom move = 1 4.92975e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.482 | 32.482 | 32.482 | 0.0 | 93.99 Neigh | 0.25177 | 0.25177 | 0.25177 | 0.0 | 0.73 Comm | 0.48539 | 0.48539 | 0.48539 | 0.0 | 1.40 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.01 Other | | 1.337 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302252 -408.81568 -408.81568 -76.468877 204.33473 -43.907475 -389.83389 -408.81568 0 1302300 -408.81607 -408.81607 -23.683172 -39.697819 -29.977803 -1.3738937 -408.81607 0 1302400 -408.8161 -408.8161 -2.7696542 -3.2503835 -4.7250668 -0.33351229 -408.8161 0 1302500 -408.8161 -408.8161 -1.8284846 -2.0308547 -3.4363362 -0.018262742 -408.8161 0 1302600 -408.8161 -408.8161 -0.84914936 -0.78714221 -0.32752288 -1.432783 -408.8161 0 1302700 -408.8161 -408.8161 0.017194109 0.016905108 0.022762644 0.011914574 -408.8161 0 1302800 -408.8161 -408.8161 0.00072267905 0.0019301871 -0.00041188622 0.00064973632 -408.8161 0 1302900 -408.8161 -408.8161 1.9652345e-05 1.9312341e-05 1.7559343e-05 2.2085349e-05 -408.8161 0 1303000 -408.8161 -408.8161 5.9638165e-09 3.6415849e-09 3.5819296e-08 -2.1569431e-08 -408.8161 0 1303058 -408.8161 -408.8161 -7.957417e-10 -3.466498e-10 2.9230004e-10 -2.3328753e-09 -408.8161 0 Loop time of 40.1286 on 1 procs for 806 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.8156787 -408.816098176 -408.816098176 Force two-norm initial, final = 0.391364 4.8948e-12 Force max component initial, final = 0.33191 1.98632e-12 Final line search alpha, max atom move = 1 1.98632e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.628 | 36.628 | 36.628 | 0.0 | 91.28 Neigh | 1.1131 | 1.1131 | 1.1131 | 0.0 | 2.77 Comm | 0.88196 | 0.88196 | 0.88196 | 0.0 | 2.20 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.06 Other | | 1.483 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 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 : 1303058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303058 -408.87845 -408.87845 -121.34915 316.36118 -70.329195 -610.07943 -408.87845 0 1303100 -408.87942 -408.87942 7.3155208 5.9508124 9.1161615 6.8795885 -408.87942 0 1303200 -408.87947 -408.87947 3.3694673 1.3208154 10.211102 -1.4235157 -408.87947 0 1303300 -408.87947 -408.87947 -0.59859641 0.94354387 -1.4946717 -1.2446614 -408.87947 0 1303400 -408.87947 -408.87947 -0.23488049 -0.31841059 -0.37553836 -0.010692525 -408.87947 0 1303500 -408.87947 -408.87947 0.64199049 0.97693741 0.34480752 0.60422654 -408.87947 0 1303600 -408.87947 -408.87947 0.0024090585 -0.034027276 0.076537364 -0.035282912 -408.87947 0 1303700 -408.87947 -408.87947 -0.00087273076 0.0077692865 0.0019613793 -0.012348858 -408.87947 0 1303800 -408.87947 -408.87947 5.2413446e-05 0.0013959821 0.0012507464 -0.0024894881 -408.87947 0 1303900 -408.87947 -408.87947 2.2060024e-08 8.5354349e-08 -2.051329e-07 1.8595862e-07 -408.87947 0 1304000 -408.87947 -408.87947 -7.853958e-09 1.4304821e-08 -2.2713153e-08 -1.5153542e-08 -408.87947 0 1304035 -408.87947 -408.87947 -5.0210638e-09 -4.984956e-10 -3.8796886e-09 -1.0685007e-08 -408.87947 0 Loop time of 44.7338 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.878450203 -408.879470164 -408.879470164 Force two-norm initial, final = 0.6108 1.65419e-11 Force max component initial, final = 0.519392 9.09729e-12 Final line search alpha, max atom move = 1 9.09729e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.954 | 41.954 | 41.954 | 0.0 | 93.79 Neigh | 0.49838 | 0.49838 | 0.49838 | 0.0 | 1.11 Comm | 0.58113 | 0.58113 | 0.58113 | 0.0 | 1.30 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.0027702 | 0.0027702 | 0.0027702 | 0.0 | 0.01 Other | | 1.697 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 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 : 1304035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304035 -408.96198 -408.96198 -159.95588 414.9462 -89.985303 -804.82853 -408.96198 0 1304100 -408.96374 -408.96374 -36.709491 -113.46961 21.14505 -17.803909 -408.96374 0 1304200 -408.96377 -408.96377 -1.4113582 -2.0706779 -1.4802402 -0.68315634 -408.96377 0 1304300 -408.96377 -408.96377 -1.2893551 -0.11722735 -2.9745454 -0.77629257 -408.96377 0 1304400 -408.96377 -408.96377 -0.00099505458 0.0017966516 0.0044090118 -0.0091908271 -408.96377 0 1304500 -408.96377 -408.96377 -0.00030265309 -0.00036751867 -0.00032976034 -0.00021068026 -408.96377 0 1304524 -408.96377 -408.96377 -3.0877886e-07 -8.404644e-07 3.8568596e-07 -4.7155815e-07 -408.96377 0 Loop time of 23.0704 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 = -408.961980549 -408.963771087 -408.963771087 Force two-norm initial, final = 0.804493 7.59584e-09 Force max component initial, final = 0.685112 1.98263e-09 Final line search alpha, max atom move = 1 1.98263e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.056 | 21.056 | 21.056 | 0.0 | 91.27 Neigh | 0.71065 | 0.71065 | 0.71065 | 0.0 | 3.08 Comm | 0.44355 | 0.44355 | 0.44355 | 0.0 | 1.92 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Other | | 0.8581 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304524 -409.06318 -409.06318 -193.64131 494.34313 -110.77369 -964.49337 -409.06318 0 1304600 -409.06573 -409.06573 25.451029 35.15855 20.456531 20.738007 -409.06573 0 1304700 -409.06579 -409.06579 3.2518507 6.8008463 1.8388274 1.1158785 -409.06579 0 1304800 -409.06579 -409.06579 0.038434209 0.12669288 -0.26037962 0.24898937 -409.06579 0 1304900 -409.06579 -409.06579 0.00042618756 -0.0018763717 -0.0028614416 0.006016376 -409.06579 0 1304905 -409.06579 -409.06579 0.0016220137 0.0033613037 0.004113172 -0.0026084347 -409.06579 0 Loop time of 18.2018 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.063175251 -409.065786451 -409.065786451 Force two-norm initial, final = 0.963233 5.23e-06 Force max component initial, final = 0.820903 3.50053e-06 Final line search alpha, max atom move = 1 3.50053e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 90.05 Neigh | 0.73085 | 0.73085 | 0.73085 | 0.0 | 4.02 Comm | 0.375 | 0.375 | 0.375 | 0.0 | 2.06 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.11 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.6826 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1304905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304905 -409.1776 -409.1776 -217.6388 548.31473 -124.0097 -1077.2214 -409.1776 0 1305000 -409.18091 -409.18091 -2.0917082 14.734156 -10.306399 -10.702882 -409.18091 0 1305100 -409.18092 -409.18092 3.9646704 -0.91918112 6.1777326 6.6354597 -409.18092 0 1305200 -409.18092 -409.18092 -0.08914441 -0.26522617 0.022933917 -0.025140977 -409.18092 0 1305300 -409.18092 -409.18092 0.020689376 0.062163435 0.013269129 -0.013364436 -409.18092 0 1305400 -409.18092 -409.18092 7.1328446e-05 0.0011758943 -4.0515396e-05 -0.00092139361 -409.18092 0 1305500 -409.18092 -409.18092 4.3746442e-07 -8.6312463e-06 1.5932664e-05 -5.9890249e-06 -409.18092 0 1305600 -409.18092 -409.18092 -2.8569739e-08 5.0786618e-08 4.1012159e-07 -5.4661742e-07 -409.18092 0 1305700 -409.18092 -409.18092 -3.341933e-08 -5.9739082e-08 2.2120196e-08 -6.2639105e-08 -409.18092 0 1305793 -409.18092 -409.18092 3.9989982e-09 2.7644579e-09 1.3719709e-08 -4.4871719e-09 -409.18092 0 Loop time of 41.4427 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 = -409.17760156 -409.180923572 -409.180923572 Force two-norm initial, final = 1.07456 1.39236e-11 Force max component initial, final = 0.916683 1.16741e-11 Final line search alpha, max atom move = 1 1.16741e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.35 | 38.35 | 38.35 | 0.0 | 92.54 Neigh | 0.79643 | 0.79643 | 0.79643 | 0.0 | 1.92 Comm | 0.62187 | 0.62187 | 0.62187 | 0.0 | 1.50 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0028136 | 0.0028136 | 0.0028136 | 0.0 | 0.01 Other | | 1.672 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1305793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305793 -409.29937 -409.29937 -224.92198 577.79731 -128.0429 -1124.5204 -409.29937 0 1305800 -409.30185 -409.30185 61.93281 -18.717015 135.19431 69.321133 -409.30185 0 1305900 -409.30307 -409.30307 5.1465983 3.9820003 7.6946454 3.7631493 -409.30307 0 1306000 -409.3031 -409.3031 -0.20702311 -0.13644829 0.68765649 -1.1722775 -409.3031 0 1306100 -409.3031 -409.3031 0.77925428 -0.098952213 0.23948883 2.1972262 -409.3031 0 1306200 -409.3031 -409.3031 -0.081049188 -0.20696856 0.016640021 -0.05281902 -409.3031 0 1306281 -409.3031 -409.3031 -0.0025690952 -0.0016542684 0.0041776446 -0.010230662 -409.3031 0 Loop time of 23.618 on 1 procs for 488 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 = -409.299374187 -409.303104315 -409.303104315 Force two-norm initial, final = 1.12432 2.10432e-05 Force max component initial, final = 0.956742 8.70567e-06 Final line search alpha, max atom move = 1 8.70567e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.248 | 21.248 | 21.248 | 0.0 | 89.97 Neigh | 1.2418 | 1.2418 | 1.2418 | 0.0 | 5.26 Comm | 0.29475 | 0.29475 | 0.29475 | 0.0 | 1.25 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.8316 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9520 ave 9520 max 9520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306281 -409.42091 -409.42091 -224.96516 561.8125 -127.16854 -1109.5395 -409.42091 0 1306300 -409.42403 -409.42403 -72.405256 -98.443424 -19.913649 -98.858693 -409.42403 0 1306400 -409.42461 -409.42461 -3.6782061 -2.2650896 -8.7630943 -0.0064344697 -409.42461 0 1306500 -409.42462 -409.42462 -0.59893374 -2.4559923 -0.14657882 0.80576996 -409.42462 0 1306600 -409.42462 -409.42462 -0.1630851 -0.15315838 -0.046651593 -0.28944532 -409.42462 0 1306700 -409.42462 -409.42462 -0.61726116 0.098162616 -0.47921574 -1.4707304 -409.42462 0 1306800 -409.42462 -409.42462 0.0021762194 0.0045722344 0.015228647 -0.013272223 -409.42462 0 1306900 -409.42462 -409.42462 0.00046127081 -0.00068576181 0.0032550164 -0.0011854422 -409.42462 0 1307000 -409.42462 -409.42462 -2.8854136e-06 9.8597301e-07 -4.8235546e-06 -4.8186593e-06 -409.42462 0 1307057 -409.42462 -409.42462 -3.5250411e-09 5.2958487e-08 -5.6188048e-09 -5.7914806e-08 -409.42462 0 Loop time of 36.3246 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.420913597 -409.424623608 -409.424623608 Force two-norm initial, final = 1.10659 1.02317e-10 Force max component initial, final = 0.943806 4.92725e-11 Final line search alpha, max atom move = 1 4.92725e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.336 | 33.336 | 33.336 | 0.0 | 91.77 Neigh | 1.0753 | 1.0753 | 1.0753 | 0.0 | 2.96 Comm | 0.38017 | 0.38017 | 0.38017 | 0.0 | 1.05 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0024593 | 0.0024593 | 0.0024593 | 0.0 | 0.01 Other | | 1.53 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1307057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307057 -409.53329 -409.53329 -205.2277 508.30399 -112.77796 -1011.2091 -409.53329 0 1307100 -409.53625 -409.53625 -15.420566 -34.875471 33.501972 -44.888198 -409.53625 0 1307200 -409.53645 -409.53645 -0.43057567 -3.682032 6.2322051 -3.8419001 -409.53645 0 1307300 -409.53645 -409.53645 -0.63007345 0.75777906 0.67011893 -3.3181183 -409.53645 0 1307400 -409.53645 -409.53645 0.0031243866 -0.41356306 -0.38519347 0.80812968 -409.53645 0 1307500 -409.53645 -409.53645 0.12483342 0.13948616 0.20855425 0.026459831 -409.53645 0 1307589 -409.53645 -409.53645 -0.01363127 -0.001478721 -0.019266559 -0.020148531 -409.53645 0 Loop time of 25.1638 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 = -409.533285379 -409.536451794 -409.536451794 Force two-norm initial, final = 1.00747 2.61915e-05 Force max component initial, final = 0.859994 1.71384e-05 Final line search alpha, max atom move = 1 1.71384e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.006 | 23.006 | 23.006 | 0.0 | 91.43 Neigh | 0.92639 | 0.92639 | 0.92639 | 0.0 | 3.68 Comm | 0.34353 | 0.34353 | 0.34353 | 0.0 | 1.37 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.8861 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1307589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307589 -409.62674 -409.62674 -169.42452 412.61975 -87.570735 -833.32258 -409.62674 0 1307600 -409.62842 -409.62842 80.025561 36.880561 164.88359 38.312532 -409.62842 0 1307700 -409.62892 -409.62892 1.5672203 2.1254274 2.0403931 0.53584055 -409.62892 0 1307800 -409.62892 -409.62892 -0.76263649 -0.34003006 -1.1731983 -0.77468108 -409.62892 0 1307900 -409.62892 -409.62892 -0.017782155 -0.016001597 -0.025249206 -0.012095662 -409.62892 0 1308000 -409.62892 -409.62892 -2.4506414e-05 -8.7707289e-05 0.00032787129 -0.00031368324 -409.62892 0 1308100 -409.62892 -409.62892 -5.2323944e-09 5.9230228e-08 1.0893523e-07 -1.8386264e-07 -409.62892 0 1308185 -409.62892 -409.62892 4.5918086e-09 1.5875582e-09 1.7709495e-09 1.0416918e-08 -409.62892 0 Loop time of 27.7933 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 = -409.62673662 -409.628922779 -409.628922779 Force two-norm initial, final = 0.827862 1.15772e-11 Force max component initial, final = 0.708583 8.85893e-12 Final line search alpha, max atom move = 1 8.85893e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.799 | 25.799 | 25.799 | 0.0 | 92.83 Neigh | 0.67078 | 0.67078 | 0.67078 | 0.0 | 2.41 Comm | 0.26999 | 0.26999 | 0.26999 | 0.0 | 0.97 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 1.051 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1308185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308185 -409.69183 -409.69183 -118.9585 276.55602 -54.459619 -578.97191 -409.69183 0 1308200 -409.69267 -409.69267 2.4865833 -54.190678 101.89334 -40.242909 -409.69267 0 1308300 -409.6929 -409.6929 0.79675987 -0.87838228 7.4152737 -4.1466118 -409.6929 0 1308400 -409.69291 -409.69291 4.409221 12.667307 -3.4055194 3.9658754 -409.69291 0 1308500 -409.69291 -409.69291 -0.08832477 0.025787058 -0.19649613 -0.094265238 -409.69291 0 1308600 -409.69291 -409.69291 0.018943647 0.011709434 0.0074097155 0.037711792 -409.69291 0 1308700 -409.69291 -409.69291 1.8104339e-05 1.076351e-05 1.6359069e-05 2.7190439e-05 -409.69291 0 1308787 -409.69291 -409.69291 -7.256586e-07 8.8770121e-07 3.9282473e-06 -6.9929243e-06 -409.69291 0 Loop time of 27.9045 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 = -409.69183427 -409.692907089 -409.692907089 Force two-norm initial, final = 0.5714 7.45721e-09 Force max component initial, final = 0.492237 5.94596e-09 Final line search alpha, max atom move = 1 5.94596e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.875 | 25.875 | 25.875 | 0.0 | 92.73 Neigh | 0.58892 | 0.58892 | 0.58892 | 0.0 | 2.11 Comm | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.15 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.00 Other | | 1.117 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308787 -409.72125 -409.72125 -52.110409 112.06409 -10.387745 -258.00757 -409.72125 0 1308800 -409.72143 -409.72143 -21.09291 7.9080336 -60.876117 -10.310647 -409.72143 0 1308900 -409.72149 -409.72149 -1.2744558 -2.0304726 -1.6743583 -0.11853646 -409.72149 0 1309000 -409.72149 -409.72149 1.121737 2.1556955 2.531241 -1.3217255 -409.72149 0 1309100 -409.72149 -409.72149 -0.26418934 0.61848305 -0.575192 -0.83585908 -409.72149 0 1309200 -409.72149 -409.72149 0.11456147 0.068045498 0.10846307 0.16717584 -409.72149 0 1309300 -409.72149 -409.72149 0.00031917445 -0.0022231739 0.0016444903 0.0015362069 -409.72149 0 1309400 -409.72149 -409.72149 0.00056921143 0.00017859737 0.00095241692 0.00057662 -409.72149 0 1309500 -409.72149 -409.72149 4.8919674e-08 1.4420976e-06 -5.1536458e-06 3.8583072e-06 -409.72149 0 1309600 -409.72149 -409.72149 8.4244744e-09 1.3093467e-08 1.1996869e-08 1.8308631e-10 -409.72149 0 1309700 -409.72149 -409.72149 1.190465e-09 -6.6859667e-09 -3.8197636e-09 1.4077125e-08 -409.72149 0 1309774 -409.72149 -409.72149 -6.8632241e-10 -2.397119e-09 2.4807491e-09 -2.1425974e-09 -409.72149 0 Loop time of 44.9699 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.721252651 -409.721490532 -409.721490532 Force two-norm initial, final = 0.251553 4.08042e-12 Force max component initial, final = 0.219335 2.10887e-12 Final line search alpha, max atom move = 1 2.10887e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.011 | 42.011 | 42.011 | 0.0 | 93.42 Neigh | 0.41358 | 0.41358 | 0.41358 | 0.0 | 0.92 Comm | 0.869 | 0.869 | 0.869 | 0.0 | 1.93 Output | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 Modify | 0.022551 | 0.022551 | 0.022551 | 0.0 | 0.05 Other | | 1.653 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 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 : 1309774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309774 -409.71154 -409.71154 17.032161 -75.225445 36.187164 90.134765 -409.71154 0 1309800 -409.71159 -409.71159 2.5508132 0.90993751 4.1056801 2.636822 -409.71159 0 1309900 -409.71159 -409.71159 -2.889492 -3.2889758 -2.4221331 -2.9573671 -409.71159 0 1310000 -409.71159 -409.71159 -1.0632447 -0.98225815 -1.1729166 -1.0345593 -409.71159 0 1310100 -409.71159 -409.71159 -0.20060848 -0.14976756 0.12600978 -0.57806765 -409.71159 0 1310200 -409.71159 -409.71159 0.0052900639 -0.47046566 0.2032751 0.28306076 -409.71159 0 1310257 -409.71159 -409.71159 -0.0022152726 -0.020502543 -0.0028300833 0.016686808 -409.71159 0 Loop time of 22.0681 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 = -409.711536936 -409.711594245 -409.711594245 Force two-norm initial, final = 0.111201 4.44295e-05 Force max component initial, final = 0.0766213 1.74297e-05 Final line search alpha, max atom move = 1 1.74297e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.002 | 21.002 | 21.002 | 0.0 | 95.17 Neigh | 0.14236 | 0.14236 | 0.14236 | 0.0 | 0.65 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.68 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.01 Other | | 0.7718 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310257 -409.66406 -409.66406 87.141983 -253.45023 83.064139 431.81204 -409.66406 0 1310300 -409.66464 -409.66464 -16.604397 -22.58134 -14.172762 -13.05909 -409.66464 0 1310400 -409.66467 -409.66467 3.0191983 2.443013 2.0276767 4.5869051 -409.66467 0 1310500 -409.66467 -409.66467 -0.5169897 -1.5881738 1.000853 -0.96364832 -409.66467 0 1310600 -409.66467 -409.66467 -1.2497787 -0.95527521 -2.5467007 -0.24736017 -409.66467 0 1310700 -409.66467 -409.66467 0.16069891 0.13479608 0.066205354 0.28109528 -409.66467 0 1310800 -409.66467 -409.66467 0.014044772 0.0041851881 0.023515186 0.014433943 -409.66467 0 1310900 -409.66467 -409.66467 0.03786684 0.025218081 0.045671768 0.042710671 -409.66467 0 1311000 -409.66467 -409.66467 0.0035053076 0.0046657367 0.0016349581 0.0042152279 -409.66467 0 1311100 -409.66467 -409.66467 3.9865281e-08 2.0053837e-08 6.2817444e-08 3.6724563e-08 -409.66467 0 1311125 -409.66467 -409.66467 -2.3405162e-08 -8.0049974e-09 -3.1059527e-08 -3.115096e-08 -409.66467 0 Loop time of 40.3551 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 = -409.664064071 -409.664674648 -409.664674648 Force two-norm initial, final = 0.449254 4.91474e-11 Force max component initial, final = 0.367077 2.64789e-11 Final line search alpha, max atom move = 1 2.64789e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.482 | 37.482 | 37.482 | 0.0 | 92.88 Neigh | 0.76564 | 0.76564 | 0.76564 | 0.0 | 1.90 Comm | 0.59878 | 0.59878 | 0.59878 | 0.0 | 1.48 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.06 Other | | 1.485 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311125 -409.58477 -409.58477 147.71624 -409.53983 123.05746 729.63108 -409.58477 0 1311200 -409.58639 -409.58639 -1.8322924 7.7223137 -13.072761 -0.1464295 -409.58639 0 1311300 -409.58641 -409.58641 -1.126215 0.26434527 -2.3999064 -1.2430837 -409.58641 0 1311400 -409.58642 -409.58642 -0.48890074 -0.15600614 -0.61282363 -0.69787243 -409.58642 0 1311500 -409.58642 -409.58642 1.2108644 2.2877696 0.75354139 0.59128227 -409.58642 0 1311600 -409.58642 -409.58642 -0.065774754 -0.51890658 0.29886177 0.022720547 -409.58642 0 1311700 -409.58642 -409.58642 0.058851148 0.010525653 0.08743564 0.078592151 -409.58642 0 1311800 -409.58642 -409.58642 -0.035946306 -0.044999901 0.0044345303 -0.067273546 -409.58642 0 1311900 -409.58642 -409.58642 -0.0013464981 0.00018658973 -0.0029044144 -0.0013216698 -409.58642 0 1311933 -409.58642 -409.58642 0.00039578762 0.00022521693 -5.7349983e-05 0.0010194959 -409.58642 0 Loop time of 37.2193 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 = -409.584770216 -409.58641533 -409.58641533 Force two-norm initial, final = 0.748198 1.11075e-06 Force max component initial, final = 0.620291 8.66606e-07 Final line search alpha, max atom move = 1 8.66606e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.739 | 34.739 | 34.739 | 0.0 | 93.34 Neigh | 0.51843 | 0.51843 | 0.51843 | 0.0 | 1.39 Comm | 0.5271 | 0.5271 | 0.5271 | 0.0 | 1.42 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.05 Other | | 1.416 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311933 -409.48266 -409.48266 191.92775 -525.5464 149.05725 952.27239 -409.48266 0 1312000 -409.48527 -409.48527 -18.956747 -38.322912 -25.595923 7.0485937 -409.48527 0 1312100 -409.48537 -409.48537 -0.7864023 -1.7949551 0.51790318 -1.082155 -409.48537 0 1312200 -409.48537 -409.48537 -0.18255835 -0.14414425 -0.21998379 -0.18354701 -409.48537 0 1312300 -409.48537 -409.48537 0.094720451 0.13835768 0.090655731 0.055147942 -409.48537 0 1312400 -409.48537 -409.48537 -0.018678513 -0.00032595326 0.011661948 -0.067371534 -409.48537 0 1312500 -409.48537 -409.48537 -0.00028363364 0.0015294406 0.0010024923 -0.0033828338 -409.48537 0 1312600 -409.48537 -409.48537 0.00041048416 0.00036401684 0.00031914008 0.00054829554 -409.48537 0 1312700 -409.48537 -409.48537 4.0272549e-08 4.0139648e-07 2.8805401e-07 -5.6863284e-07 -409.48537 0 1312800 -409.48537 -409.48537 -1.5258898e-09 8.1336947e-09 -3.8973048e-09 -8.8140592e-09 -409.48537 0 1312851 -409.48537 -409.48537 -3.7977798e-09 -6.830055e-09 -1.0946233e-08 6.3829487e-09 -409.48537 0 Loop time of 42.6239 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 = -409.482661167 -409.485369163 -409.485369163 Force two-norm initial, final = 0.971247 1.2407e-11 Force max component initial, final = 0.809664 9.30723e-12 Final line search alpha, max atom move = 1 9.30723e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.194 | 39.194 | 39.194 | 0.0 | 91.95 Neigh | 0.9398 | 0.9398 | 0.9398 | 0.0 | 2.20 Comm | 0.66605 | 0.66605 | 0.66605 | 0.0 | 1.56 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0025966 | 0.0025966 | 0.0025966 | 0.0 | 0.01 Other | | 1.821 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312851 -409.36774 -409.36774 221.5648 -593.13532 165.36212 1092.4676 -409.36774 0 1312900 -409.37107 -409.37107 9.2595493 14.395354 4.4802862 8.9030082 -409.37107 0 1313000 -409.37118 -409.37118 3.395945 7.921053 -1.8642111 4.1309933 -409.37118 0 1313100 -409.37118 -409.37118 0.47075753 0.26457682 0.047360646 1.1003351 -409.37118 0 1313200 -409.37118 -409.37118 0.16653984 0.23954639 0.46843632 -0.20836319 -409.37118 0 1313300 -409.37118 -409.37118 -0.091678891 -0.17549678 -0.24816665 0.14862676 -409.37118 0 1313400 -409.37118 -409.37118 0.060214161 0.008523479 -0.066075194 0.2381942 -409.37118 0 1313500 -409.37118 -409.37118 -0.0031793564 -0.0010058937 0.036627073 -0.045159248 -409.37118 0 1313600 -409.37118 -409.37118 -0.0009619176 -0.0034251993 -0.0037208111 0.0042602576 -409.37118 0 1313700 -409.37118 -409.37118 -8.2027933e-05 -7.3229052e-05 -6.1147036e-06 -0.00016674004 -409.37118 0 1313800 -409.37118 -409.37118 3.7719843e-08 -1.3807327e-07 2.4121761e-09 2.4882062e-07 -409.37118 0 1313881 -409.37118 -409.37118 -2.9340996e-09 8.0447331e-09 5.6808249e-09 -2.2527857e-08 -409.37118 0 Loop time of 47.3026 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.367737893 -409.371180801 -409.371180801 Force two-norm initial, final = 1.10913 2.32779e-11 Force max component initial, final = 0.929009 1.91539e-11 Final line search alpha, max atom move = 1 1.91539e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 93.85 Neigh | 0.56739 | 0.56739 | 0.56739 | 0.0 | 1.20 Comm | 0.5557 | 0.5557 | 0.5557 | 0.0 | 1.17 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.002933 | 0.002933 | 0.002933 | 0.0 | 0.01 Other | | 1.783 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313881 -409.4445 -409.4445 -140.24321 13.110725 249.35882 -683.19919 -409.4445 0 1313900 -409.44563 -409.44563 -118.79792 -120.17046 -80.782296 -155.44099 -409.44563 0 1314000 -409.44586 -409.44586 12.117235 24.025114 7.125967 5.2006247 -409.44586 0 1314100 -409.44588 -409.44588 -0.14237249 -0.24609873 0.19484087 -0.37585959 -409.44588 0 1314200 -409.44588 -409.44588 1.1602335 0.80982041 1.9343221 0.73655814 -409.44588 0 1314300 -409.44588 -409.44588 -0.011822546 -0.018678947 0.0028829089 -0.0196716 -409.44588 0 1314400 -409.44588 -409.44588 6.3280986e-05 6.8436362e-05 4.1039048e-05 8.0367549e-05 -409.44588 0 1314500 -409.44588 -409.44588 -1.2342716e-06 -9.1811153e-07 -1.7825976e-06 -1.0021058e-06 -409.44588 0 1314502 -409.44588 -409.44588 1.1212968e-07 -1.5113875e-07 6.8187417e-07 -1.9434639e-07 -409.44588 0 Loop time of 29.2127 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 = -409.444499127 -409.445880188 -409.445880188 Force two-norm initial, final = 0.646984 1.07523e-09 Force max component initial, final = 0.581082 5.7982e-10 Final line search alpha, max atom move = 1 5.7982e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.681 | 26.681 | 26.681 | 0.0 | 91.33 Neigh | 1.0648 | 1.0648 | 1.0648 | 0.0 | 3.64 Comm | 0.37793 | 0.37793 | 0.37793 | 0.0 | 1.29 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.01 Other | | 1.087 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1314502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314502 -409.33306 -409.33306 211.52596 -632.05597 217.8978 1048.7361 -409.33306 0 1314600 -409.33622 -409.33622 0.104783 14.192623 20.93672 -34.814994 -409.33622 0 1314700 -409.33623 -409.33623 0.26792379 0.73992821 -0.46037454 0.52421768 -409.33623 0 1314800 -409.33623 -409.33623 0.0068490528 0.019359188 -0.027173379 0.028361349 -409.33623 0 1314900 -409.33623 -409.33623 -0.0021381626 0.0018972221 -0.0076454466 -0.00066626331 -409.33623 0 1314976 -409.33623 -409.33623 -0.0024193424 0.00019166717 -0.0014087525 -0.0060409419 -409.33623 0 Loop time of 22.1423 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 = -409.333055508 -409.336226962 -409.336226962 Force two-norm initial, final = 1.09735 5.3056e-06 Force max component initial, final = 0.891875 5.13658e-06 Final line search alpha, max atom move = 1 5.13658e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.365 | 20.365 | 20.365 | 0.0 | 91.97 Neigh | 0.65109 | 0.65109 | 0.65109 | 0.0 | 2.94 Comm | 0.27245 | 0.27245 | 0.27245 | 0.0 | 1.23 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.8526 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314976 -409.22575 -409.22575 209.20417 -613.69884 203.64948 1037.6619 -409.22575 0 1315000 -409.22841 -409.22841 3.1109427 114.7421 -153.9866 48.577328 -409.22841 0 1315100 -409.22877 -409.22877 2.133328 2.8681981 2.474352 1.0574339 -409.22877 0 1315200 -409.22877 -409.22877 -0.10905128 0.73520439 -0.78179752 -0.2805607 -409.22877 0 1315300 -409.22878 -409.22878 0.084696777 0.10340748 0.60150372 -0.45082087 -409.22878 0 1315400 -409.22878 -409.22878 0.00037115831 -0.0023272291 -0.0031429153 0.0065836193 -409.22878 0 1315500 -409.22878 -409.22878 2.138022e-06 1.6444997e-05 8.3004386e-06 -1.8331369e-05 -409.22878 0 1315600 -409.22878 -409.22878 -1.4789632e-08 -4.7837646e-08 -7.0546699e-08 7.4015449e-08 -409.22878 0 1315616 -409.22878 -409.22878 -7.5523693e-09 -1.8812541e-08 -2.2772585e-08 1.8928017e-08 -409.22878 0 Loop time of 29.8378 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.225748309 -409.228775165 -409.228775165 Force two-norm initial, final = 1.07881 5.37242e-11 Force max component initial, final = 0.882612 1.93706e-11 Final line search alpha, max atom move = 1 1.93706e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.523 | 27.523 | 27.523 | 0.0 | 92.24 Neigh | 0.7639 | 0.7639 | 0.7639 | 0.0 | 2.56 Comm | 0.52769 | 0.52769 | 0.52769 | 0.0 | 1.77 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.0019903 | 0.0019903 | 0.0019903 | 0.0 | 0.01 Other | | 1.021 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315616 -409.12804 -409.12804 192.98173 -555.61787 179.84193 954.72113 -409.12804 0 1315700 -409.13055 -409.13055 -9.7248089 -27.806003 35.767801 -37.136225 -409.13055 0 1315800 -409.13056 -409.13056 -2.8953072 -0.52780342 -2.3429117 -5.8152065 -409.13056 0 1315900 -409.13056 -409.13056 0.59841565 -0.11156075 1.0793017 0.82750604 -409.13056 0 1316000 -409.13056 -409.13056 0.0098941808 -0.076394346 0.029572552 0.076504337 -409.13056 0 1316100 -409.13056 -409.13056 0.0002331243 0.00017517442 0.00033185581 0.00019234267 -409.13056 0 1316184 -409.13056 -409.13056 -1.6156467e-05 -0.00015232205 5.3529356e-05 5.0323296e-05 -409.13056 0 Loop time of 26.5521 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 = -409.128044629 -409.130559335 -409.130559335 Force two-norm initial, final = 0.987593 1.44519e-07 Force max component initial, final = 0.812208 1.29638e-07 Final line search alpha, max atom move = 1 1.29638e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.415 | 24.415 | 24.415 | 0.0 | 91.95 Neigh | 0.74581 | 0.74581 | 0.74581 | 0.0 | 2.81 Comm | 0.38529 | 0.38529 | 0.38529 | 0.0 | 1.45 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.01 Other | | 1.004 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316184 -409.04522 -409.04522 164.38235 -470.52611 148.36388 815.30929 -409.04522 0 1316200 -409.04673 -409.04673 -106.83872 -214.05923 -91.468412 -14.988513 -409.04673 0 1316300 -409.04703 -409.04703 5.1581236 8.4163059 3.2120165 3.8460484 -409.04703 0 1316400 -409.04703 -409.04703 0.35723856 -3.2440566 3.1826522 1.1331201 -409.04703 0 1316500 -409.04703 -409.04703 0.76023043 1.4943985 0.44731567 0.33897712 -409.04703 0 1316600 -409.04703 -409.04703 -0.042700511 -0.24090904 0.31368947 -0.20088197 -409.04703 0 1316700 -409.04703 -409.04703 0.00032212802 0.0011964046 -0.004580195 0.0043501745 -409.04703 0 1316800 -409.04703 -409.04703 -2.5436334e-06 -4.5570804e-06 -2.2130057e-06 -8.6081404e-07 -409.04703 0 1316900 -409.04703 -409.04703 1.7810804e-07 5.7853002e-08 3.1086722e-07 1.6560392e-07 -409.04703 0 1317000 -409.04703 -409.04703 3.0442733e-08 7.0633764e-09 1.0812943e-07 -2.3864605e-08 -409.04703 0 1317035 -409.04703 -409.04703 -1.4704086e-10 1.5234674e-09 8.3842626e-10 -2.8030163e-09 -409.04703 0 Loop time of 39.3454 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 = -409.045223124 -409.047033887 -409.047033887 Force two-norm initial, final = 0.840918 3.97708e-12 Force max component initial, final = 0.693722 2.38477e-12 Final line search alpha, max atom move = 1 2.38477e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.747 | 36.747 | 36.747 | 0.0 | 93.40 Neigh | 0.67077 | 0.67077 | 0.67077 | 0.0 | 1.70 Comm | 0.40585 | 0.40585 | 0.40585 | 0.0 | 1.03 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.0023911 | 0.0023911 | 0.0023911 | 0.0 | 0.01 Other | | 1.519 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1317035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317035 -408.98112 -408.98112 128.14098 -362.20289 112.78754 633.83829 -408.98112 0 1317100 -408.98218 -408.98218 18.47609 56.377804 14.605842 -15.555375 -408.98218 0 1317200 -408.98221 -408.98221 -1.0712401 -1.779458 -1.3737184 -0.060544007 -408.98221 0 1317300 -408.98221 -408.98221 0.023395471 1.0520479 -0.94795962 -0.033901828 -408.98221 0 1317400 -408.98221 -408.98221 0.00073385596 -0.013326805 0.0098472133 0.0056811601 -408.98221 0 1317481 -408.98221 -408.98221 -0.001468518 -0.0025254721 -0.0020142348 0.00013415283 -408.98221 0 Loop time of 21.0029 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 = -408.981120863 -408.982210647 -408.982210647 Force two-norm initial, final = 0.65193 3.61099e-06 Force max component initial, final = 0.539392 2.14972e-06 Final line search alpha, max atom move = 1 2.14972e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.269 | 19.269 | 19.269 | 0.0 | 91.75 Neigh | 0.69042 | 0.69042 | 0.69042 | 0.0 | 3.29 Comm | 0.25406 | 0.25406 | 0.25406 | 0.0 | 1.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.7876 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1317481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317481 -408.93834 -408.93834 84.760963 -240.84908 73.633302 421.49867 -408.93834 0 1317500 -408.93876 -408.93876 21.870429 56.681878 8.5939828 0.33542642 -408.93876 0 1317600 -408.93883 -408.93883 2.443903 5.8899662 4.3952439 -2.9535011 -408.93883 0 1317700 -408.93883 -408.93883 -0.82965035 -0.86473337 0.44068428 -2.064902 -408.93883 0 1317800 -408.93883 -408.93883 0.1328256 0.18907509 0.13151317 0.077888537 -408.93883 0 1317900 -408.93883 -408.93883 -3.3054116e-05 -0.00043084793 0.00047494216 -0.00014325657 -408.93883 0 1318000 -408.93883 -408.93883 -2.3573386e-06 -1.1002639e-05 -5.5244558e-06 9.4550788e-06 -408.93883 0 1318010 -408.93883 -408.93883 -5.0905318e-08 2.4069885e-07 -1.735199e-07 -2.198949e-07 -408.93883 0 Loop time of 24.3251 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 = -408.938338707 -408.938828648 -408.938828648 Force two-norm initial, final = 0.433654 4.24276e-10 Force max component initial, final = 0.358734 2.04892e-10 Final line search alpha, max atom move = 1 2.04892e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.729 | 22.729 | 22.729 | 0.0 | 93.44 Neigh | 0.37919 | 0.37919 | 0.37919 | 0.0 | 1.56 Comm | 0.31125 | 0.31125 | 0.31125 | 0.0 | 1.28 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.9038 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 35 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 : 1318010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318010 -408.91845 -408.91845 42.154095 -108.95252 34.353094 201.06171 -408.91845 0 1318100 -408.91856 -408.91856 2.7753184 4.7724908 2.0555731 1.4978912 -408.91856 0 1318200 -408.91856 -408.91856 -0.12292812 -0.15713841 -0.063694754 -0.14795119 -408.91856 0 1318300 -408.91856 -408.91856 -0.061945578 -0.065437572 -0.035704116 -0.084695047 -408.91856 0 1318400 -408.91856 -408.91856 -0.00083031792 0.060244278 -0.056883008 -0.0058522237 -408.91856 0 1318500 -408.91856 -408.91856 -4.5498469e-07 9.8575846e-07 8.5101734e-06 -1.0860886e-05 -408.91856 0 1318600 -408.91856 -408.91856 7.5654705e-07 3.3492529e-06 2.9707081e-06 -4.0503198e-06 -408.91856 0 1318700 -408.91856 -408.91856 1.2628508e-08 1.9517527e-09 -3.3204248e-08 6.913802e-08 -408.91856 0 1318735 -408.91856 -408.91856 1.2510318e-08 3.5625619e-08 -8.0344883e-09 9.9398222e-09 -408.91856 0 Loop time of 32.9221 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 = -408.918448217 -408.918564884 -408.918564884 Force two-norm initial, final = 0.204671 3.27746e-11 Force max component initial, final = 0.171135 3.03255e-11 Final line search alpha, max atom move = 1 3.03255e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.231 | 31.231 | 31.231 | 0.0 | 94.86 Neigh | 0.13818 | 0.13818 | 0.13818 | 0.0 | 0.42 Comm | 0.30771 | 0.30771 | 0.30771 | 0.0 | 0.93 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 1.243 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318735 -408.92214 -408.92214 -7.2138033 20.625003 -6.1257507 -36.140662 -408.92214 0 1318800 -408.92215 -408.92215 -0.20305139 -0.0024232637 -2.3094547 1.7027238 -408.92215 0 1318900 -408.92216 -408.92216 -0.62531347 -2.2179015 -0.14134498 0.48330605 -408.92216 0 1319000 -408.92216 -408.92216 0.00054886154 -0.1269529 1.0490606 -0.9204611 -408.92216 0 1319100 -408.92216 -408.92216 0.51325523 1.1904979 -0.41339995 0.76266771 -408.92216 0 1319200 -408.92216 -408.92216 -0.0044750065 0.024548591 -0.022547493 -0.015426118 -408.92216 0 1319300 -408.92216 -408.92216 -0.0008473475 0.0028712366 -0.00047700925 -0.0049362698 -408.92216 0 1319400 -408.92216 -408.92216 -0.00011630565 -0.00014497063 -0.00015181595 -5.2130382e-05 -408.92216 0 1319499 -408.92216 -408.92216 -4.3019676e-07 -2.2345278e-07 5.7313942e-06 -6.7985317e-06 -408.92216 0 Loop time of 34.5454 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.922141488 -408.922155704 -408.922155704 Force two-norm initial, final = 0.0409674 7.60827e-09 Force max component initial, final = 0.0307626 5.78687e-09 Final line search alpha, max atom move = 1 5.78687e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.395 | 32.395 | 32.395 | 0.0 | 93.77 Neigh | 0.13805 | 0.13805 | 0.13805 | 0.0 | 0.40 Comm | 0.67456 | 0.67456 | 0.67456 | 0.0 | 1.95 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.01 Other | | 1.336 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319499 -408.94926 -408.94926 -50.558341 153.28725 -42.474732 -262.48755 -408.94926 0 1319500 -408.94927 -408.94927 38.237136 52.866158 8.9832204 52.86203 -408.94927 0 1319600 -408.94945 -408.94945 -4.245158 -0.69616529 3.947618 -15.986927 -408.94945 0 1319700 -408.94945 -408.94945 -0.073799729 -0.087146491 -0.67864537 0.54439267 -408.94945 0 1319800 -408.94945 -408.94945 -0.11908733 -0.14774062 -0.10984107 -0.099680283 -408.94945 0 1319900 -408.94945 -408.94945 0.019639442 0.016445159 0.0073524498 0.035120717 -408.94945 0 1320000 -408.94945 -408.94945 2.4496543e-07 -5.8848139e-06 8.661988e-06 -2.0422779e-06 -408.94945 0 1320100 -408.94945 -408.94945 -7.4505519e-08 3.3883833e-07 -5.0308881e-08 -5.12046e-07 -408.94945 0 1320200 -408.94945 -408.94945 -3.3735691e-09 -3.3743918e-09 -2.1935016e-09 -4.5528138e-09 -408.94945 0 1320223 -408.94945 -408.94945 -5.5725636e-09 -1.8921799e-08 2.3306263e-08 -2.1102155e-08 -408.94945 0 Loop time of 33.0881 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 = -408.949255197 -408.949454325 -408.949454325 Force two-norm initial, final = 0.271283 3.22394e-11 Force max component initial, final = 0.223425 1.98376e-11 Final line search alpha, max atom move = 1 1.98376e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.03 | 31.03 | 31.03 | 0.0 | 93.78 Neigh | 0.43047 | 0.43047 | 0.43047 | 0.0 | 1.30 Comm | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.85 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.018005 | 0.018005 | 0.018005 | 0.0 | 0.05 Other | | 1.327 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 38 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 : 1320223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320223 -408.99884 -408.99884 -95.123833 275.26904 -84.487074 -476.15347 -408.99884 0 1320300 -408.99947 -408.99947 -3.3994498 -9.6553458 6.2764839 -6.8194875 -408.99947 0 1320400 -408.99948 -408.99948 1.1129054 0.1372798 0.68279585 2.5186406 -408.99948 0 1320500 -408.99948 -408.99948 0.2103092 0.097668181 0.17987314 0.35338629 -408.99948 0 1320600 -408.99948 -408.99948 0.24122546 -0.0098888652 0.20410089 0.52946435 -408.99948 0 1320700 -408.99948 -408.99948 0.0049679284 0.040729288 -0.022093583 -0.0037319193 -408.99948 0 1320800 -408.99948 -408.99948 0.00060875375 8.3641533e-05 0.0012146561 0.00052796359 -408.99948 0 1320864 -408.99948 -408.99948 2.1430295e-05 0.00010185076 2.899957e-05 -6.6559445e-05 -408.99948 0 Loop time of 29.5896 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 = -408.998839763 -408.999479884 -408.999479884 Force two-norm initial, final = 0.491236 1.50051e-07 Force max component initial, final = 0.405275 8.66723e-08 Final line search alpha, max atom move = 1 8.66723e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.428 | 27.428 | 27.428 | 0.0 | 92.69 Neigh | 0.59294 | 0.59294 | 0.59294 | 0.0 | 2.00 Comm | 0.43873 | 0.43873 | 0.43873 | 0.0 | 1.48 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.00 Other | | 1.128 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320864 -409.06899 -409.06899 -136.6307 383.8418 -120.97611 -672.75777 -409.06899 0 1320900 -409.07017 -409.07017 -50.956652 -89.01552 -23.225002 -40.629435 -409.07017 0 1321000 -409.07026 -409.07026 -1.4646537 -1.9393849 -2.860853 0.40627682 -409.07026 0 1321100 -409.07026 -409.07026 -0.60111732 -0.34551364 -0.051977919 -1.4058604 -409.07026 0 1321200 -409.07026 -409.07026 0.1881156 0.29228046 0.10688585 0.16518049 -409.07026 0 1321292 -409.07026 -409.07026 -8.3003096e-05 0.00063346473 0.00067756141 -0.0015600354 -409.07026 0 Loop time of 20.1584 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 = -409.068991656 -409.070262417 -409.070262417 Force two-norm initial, final = 0.691682 2.16823e-06 Force max component initial, final = 0.572563 1.32781e-06 Final line search alpha, max atom move = 1 1.32781e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.382 | 18.382 | 18.382 | 0.0 | 91.19 Neigh | 0.70995 | 0.70995 | 0.70995 | 0.0 | 3.52 Comm | 0.35729 | 0.35729 | 0.35729 | 0.0 | 1.77 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.708 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1321292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321292 -409.15674 -409.15674 -165.65953 479.92221 -148.83856 -828.06225 -409.15674 0 1321300 -409.15807 -409.15807 11.706735 97.266398 -114.64656 52.500367 -409.15807 0 1321400 -409.1587 -409.1587 2.9419215 2.7896228 2.7165656 3.319576 -409.1587 0 1321500 -409.15871 -409.15871 -2.1198834 -0.52235923 -3.1341332 -2.7031579 -409.15871 0 1321600 -409.15871 -409.15871 -0.1373411 -0.18898709 -0.049651202 -0.17338502 -409.15871 0 1321621 -409.15871 -409.15871 0.011508525 -0.063730778 -0.030217788 0.12847414 -409.15871 0 Loop time of 15.8515 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.156744393 -409.158713018 -409.158713018 Force two-norm initial, final = 0.854658 0.000125209 Force max component initial, final = 0.70465 0.000109338 Final line search alpha, max atom move = 1 0.000109338 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 89.30 Neigh | 0.92257 | 0.92257 | 0.92257 | 0.0 | 5.82 Comm | 0.25971 | 0.25971 | 0.25971 | 0.0 | 1.64 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.00 Other | | 0.5127 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1321621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321621 -409.25781 -409.25781 -189.86962 550.55094 -177.58222 -942.57759 -409.25781 0 1321700 -409.26037 -409.26037 12.171574 15.077128 27.985316 -6.547723 -409.26037 0 1321800 -409.26042 -409.26042 -1.4567988 0.12203279 -3.5603717 -0.93205743 -409.26042 0 1321900 -409.26042 -409.26042 -0.76215381 0.12590581 -2.3716496 -0.040717618 -409.26042 0 1322000 -409.26042 -409.26042 -0.028676201 -0.039848561 -0.0063779821 -0.03980206 -409.26042 0 1322100 -409.26042 -409.26042 -0.0019093669 -0.0046603467 -0.0032595581 0.0021918042 -409.26042 0 1322196 -409.26042 -409.26042 -6.0875145e-06 -2.9430561e-05 1.6002028e-05 -4.8340099e-06 -409.26042 0 Loop time of 26.6081 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 = -409.257814008 -409.260416018 -409.260416018 Force two-norm initial, final = 0.975747 3.92091e-08 Force max component initial, final = 0.801976 2.50298e-08 Final line search alpha, max atom move = 1 2.50298e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.46 | 24.46 | 24.46 | 0.0 | 91.93 Neigh | 0.70218 | 0.70218 | 0.70218 | 0.0 | 2.64 Comm | 0.45823 | 0.45823 | 0.45823 | 0.0 | 1.72 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.00 Other | | 0.9859 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1322196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322196 -409.36643 -409.36643 -202.33835 592.49841 -197.76959 -1001.7439 -409.36643 0 1322200 -409.36829 -409.36829 379.30107 564.38247 146.15389 427.36684 -409.36829 0 1322300 -409.36943 -409.36943 4.3750061 12.739552 2.3254022 -1.9399358 -409.36943 0 1322400 -409.36943 -409.36943 0.62992994 1.2151947 0.39573705 0.27885807 -409.36943 0 1322500 -409.36943 -409.36943 0.85497774 0.27464356 2.0186349 0.2716548 -409.36943 0 1322600 -409.36943 -409.36943 0.045963901 0.14403323 0.083413722 -0.089555253 -409.36943 0 1322700 -409.36943 -409.36943 -0.0018284983 -0.0024659304 -0.0014474507 -0.0015721138 -409.36943 0 1322800 -409.36943 -409.36943 4.8359558e-06 8.7168964e-05 -4.8716129e-05 -2.3944968e-05 -409.36943 0 1322900 -409.36943 -409.36943 -2.0993732e-07 -2.780009e-06 -4.7569816e-06 6.9071786e-06 -409.36943 0 1323000 -409.36943 -409.36943 -1.428387e-08 -2.4310524e-08 -2.0850235e-08 2.3091481e-09 -409.36943 0 1323100 -409.36943 -409.36943 -7.1046145e-10 -2.2439085e-09 1.1177613e-08 -1.1065089e-08 -409.36943 0 1323138 -409.36943 -409.36943 1.6081425e-09 2.2322981e-09 1.0327706e-09 1.5593588e-09 -409.36943 0 Loop time of 43.2643 on 1 procs for 942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.366431587 -409.36943111 -409.36943111 Force two-norm initial, final = 1.04136 3.79188e-12 Force max component initial, final = 0.852171 1.89809e-12 Final line search alpha, max atom move = 1 1.89809e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.165 | 40.165 | 40.165 | 0.0 | 92.84 Neigh | 0.88075 | 0.88075 | 0.88075 | 0.0 | 2.04 Comm | 0.70005 | 0.70005 | 0.70005 | 0.0 | 1.62 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.00 Other | | 1.516 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1323138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323138 -409.47522 -409.47522 -200.15192 597.55044 -208.99935 -989.00686 -409.47522 0 1323200 -409.47813 -409.47813 -30.495665 -45.664043 -28.222805 -17.600147 -409.47813 0 1323300 -409.47822 -409.47822 2.1416763 0.36803659 3.760173 2.2968193 -409.47822 0 1323400 -409.47822 -409.47822 -0.043856418 0.21073422 0.19914748 -0.54145096 -409.47822 0 1323500 -409.47822 -409.47822 0.038196562 -0.79119295 0.26690067 0.63888196 -409.47822 0 1323600 -409.47822 -409.47822 0.053302149 0.050763858 0.022102797 0.087039791 -409.47822 0 1323700 -409.47822 -409.47822 3.9500334e-05 0.00012883399 -4.1114601e-08 -1.0291872e-05 -409.47822 0 1323800 -409.47822 -409.47822 -8.2691983e-07 9.830334e-07 3.196656e-07 -3.7834585e-06 -409.47822 0 1323900 -409.47822 -409.47822 -5.2552319e-07 -5.1948575e-07 -5.4010008e-07 -5.1698373e-07 -409.47822 0 1324000 -409.47822 -409.47822 -1.2873646e-08 -1.2355796e-08 -1.3861866e-08 -1.2403275e-08 -409.47822 0 1324100 -409.47822 -409.47822 3.2319008e-09 1.5806474e-09 1.230611e-09 6.8844439e-09 -409.47822 0 1324120 -409.47822 -409.47822 1.4634596e-09 1.5679905e-08 -1.1176925e-08 -1.1260024e-10 -409.47822 0 Loop time of 48.0622 on 1 procs for 982 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 = -409.475216119 -409.478219015 -409.478219015 Force two-norm initial, final = 1.0357 1.85147e-11 Force max component initial, final = 0.841185 1.33298e-11 Final line search alpha, max atom move = 1 1.33298e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.767 | 44.767 | 44.767 | 0.0 | 93.14 Neigh | 0.92586 | 0.92586 | 0.92586 | 0.0 | 1.93 Comm | 0.70618 | 0.70618 | 0.70618 | 0.0 | 1.47 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.09 Other | | 1.62 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1324120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324120 -409.57529 -409.57529 -185.932 557.51666 -210.35571 -904.95695 -409.57529 0 1324200 -409.57778 -409.57778 -4.0928848 -0.41766019 -8.8690692 -2.9919249 -409.57778 0 1324300 -409.57784 -409.57784 1.2551758 0.40651229 -0.41376087 3.772776 -409.57784 0 1324400 -409.57784 -409.57784 -0.17970462 -0.72424364 -0.01593218 0.20106197 -409.57784 0 1324500 -409.57784 -409.57784 -0.0026696025 -0.0081964348 -0.0069710978 0.0071587251 -409.57784 0 1324600 -409.57784 -409.57784 0.00045967806 0.00061863453 0.0018105467 -0.001050147 -409.57784 0 1324640 -409.57784 -409.57784 8.6630603e-05 0.00094797726 -0.0002407234 -0.00044736205 -409.57784 0 Loop time of 25.7333 on 1 procs for 520 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 = -409.575286096 -409.577843571 -409.577843571 Force two-norm initial, final = 0.955094 1.14001e-06 Force max component initial, final = 0.769565 8.05774e-07 Final line search alpha, max atom move = 1 8.05774e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.944 | 23.944 | 23.944 | 0.0 | 93.05 Neigh | 0.70795 | 0.70795 | 0.70795 | 0.0 | 2.75 Comm | 0.38645 | 0.38645 | 0.38645 | 0.0 | 1.50 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.01 Other | | 0.6924 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324640 -409.65693 -409.65693 -149.8553 477.08792 -195.29127 -731.36257 -409.65693 0 1324700 -409.65861 -409.65861 7.6413299 9.8127134 2.9749444 10.136332 -409.65861 0 1324800 -409.65865 -409.65865 2.8845038 0.1319058 7.1498989 1.3717066 -409.65865 0 1324900 -409.65865 -409.65865 0.59163935 2.084897 1.9891881 -2.299167 -409.65865 0 1325000 -409.65865 -409.65865 0.081442484 -0.16142678 -0.56709544 0.97284967 -409.65865 0 1325100 -409.65865 -409.65865 -0.030792779 -0.027825561 -0.021016454 -0.043536324 -409.65865 0 1325200 -409.65865 -409.65865 -0.0026629382 -0.00091964069 -0.0044524186 -0.0026167552 -409.65865 0 1325300 -409.65865 -409.65865 -0.0001110603 -0.00023422759 -0.00019882013 9.9866837e-05 -409.65865 0 1325400 -409.65865 -409.65865 -4.2533424e-07 -4.8056049e-07 -4.1217818e-07 -3.8326404e-07 -409.65865 0 1325453 -409.65865 -409.65865 4.1165968e-08 6.4826251e-08 -1.4255777e-08 7.2927432e-08 -409.65865 0 Loop time of 39.9417 on 1 procs for 813 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 = -409.656930494 -409.658650183 -409.658650183 Force two-norm initial, final = 0.787946 8.55781e-11 Force max component initial, final = 0.621845 6.20152e-11 Final line search alpha, max atom move = 1 6.20152e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.111 | 37.111 | 37.111 | 0.0 | 92.91 Neigh | 0.90207 | 0.90207 | 0.90207 | 0.0 | 2.26 Comm | 0.48797 | 0.48797 | 0.48797 | 0.0 | 1.22 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.022568 | 0.022568 | 0.022568 | 0.0 | 0.06 Other | | 1.418 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1325453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325453 -409.71076 -409.71076 -94.87236 358.67992 -169.51484 -473.78216 -409.71076 0 1325500 -409.71149 -409.71149 26.488349 38.48171 55.911939 -14.928601 -409.71149 0 1325600 -409.71153 -409.71153 6.3522203 9.7047053 2.6950942 6.6568614 -409.71153 0 1325700 -409.71153 -409.71153 -0.043874237 -1.0905404 -0.20581695 1.1647347 -409.71153 0 1325800 -409.71153 -409.71153 1.3388724 0.90888845 1.5316912 1.5760374 -409.71153 0 1325900 -409.71153 -409.71153 -0.046732773 -0.044573915 -0.026238656 -0.069385749 -409.71153 0 1325982 -409.71153 -409.71153 -0.0064123523 -0.0091814121 -0.0044305044 -0.0056251403 -409.71153 0 Loop time of 24.581 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710758787 -409.711526156 -409.711526156 Force two-norm initial, final = 0.542742 1.03863e-05 Force max component initial, final = 0.402786 7.80333e-06 Final line search alpha, max atom move = 1 7.80333e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 92.28 Neigh | 0.59568 | 0.59568 | 0.59568 | 0.0 | 2.42 Comm | 0.29427 | 0.29427 | 0.29427 | 0.0 | 1.20 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.09 Other | | 0.9865 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325982 -409.72922 -409.72922 -32.884431 198.81513 -132.76839 -164.70003 -409.72922 0 1326000 -409.72932 -409.72932 16.82382 15.808729 25.366431 9.2962992 -409.72932 0 1326100 -409.72934 -409.72934 1.9600442 1.5046945 -1.6371595 6.0125977 -409.72934 0 1326200 -409.72934 -409.72934 2.2241778 3.6298662 1.211708 1.8309593 -409.72934 0 1326300 -409.72934 -409.72934 0.35895677 -0.15223678 0.60907648 0.6200306 -409.72934 0 1326384 -409.72934 -409.72934 -0.042250018 -0.0057756681 -0.089157906 -0.031816479 -409.72934 0 Loop time of 18.7244 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 = -409.729218047 -409.729344178 -409.729344178 Force two-norm initial, final = 0.252472 8.11045e-05 Force max component initial, final = 0.16901 7.57962e-05 Final line search alpha, max atom move = 1 7.57962e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 92.41 Neigh | 0.41458 | 0.41458 | 0.41458 | 0.0 | 2.21 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 1.07 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.11 Other | | 0.7831 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326384 -409.7086 -409.7086 39.425499 18.766197 -88.154575 187.66488 -409.7086 0 1326400 -409.70871 -409.70871 42.667183 38.850097 29.858936 59.292517 -409.70871 0 1326500 -409.70873 -409.70873 3.1611197 4.2014254 6.3999756 -1.1180418 -409.70873 0 1326600 -409.70873 -409.70873 -2.9628722 -2.7429595 -5.3254245 -0.8202327 -409.70873 0 1326700 -409.70873 -409.70873 -0.0074380375 1.0061233 0.30475636 -1.3331937 -409.70873 0 1326800 -409.70873 -409.70873 0.052856796 0.03884578 0.20118077 -0.081456167 -409.70873 0 1326900 -409.70873 -409.70873 0.020210002 0.013964248 0.040437848 0.006227911 -409.70873 0 1327000 -409.70873 -409.70873 0.005955314 0.03166975 0.0012756866 -0.015079494 -409.70873 0 1327100 -409.70873 -409.70873 0.00056511543 0.00013093193 -0.0005725449 0.0021369593 -409.70873 0 1327200 -409.70873 -409.70873 -1.0832994e-05 -2.4820882e-05 7.6132209e-07 -8.4394234e-06 -409.70873 0 1327300 -409.70873 -409.70873 -2.661232e-08 7.7129661e-09 -1.6953523e-08 -7.0596404e-08 -409.70873 0 1327375 -409.70873 -409.70873 5.1367307e-10 -4.0055535e-09 5.1505416e-09 3.9603112e-10 -409.70873 0 Loop time of 45.1749 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 = -409.708595014 -409.70873324 -409.70873324 Force two-norm initial, final = 0.186867 5.88293e-12 Force max component initial, final = 0.159527 4.37859e-12 Final line search alpha, max atom move = 1 4.37859e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.742 | 42.742 | 42.742 | 0.0 | 94.61 Neigh | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.36 Comm | 0.74035 | 0.74035 | 0.74035 | 0.0 | 1.64 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0189 | 0.0189 | 0.0189 | 0.0 | 0.04 Other | | 1.511 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1327375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327375 -409.65001 -409.65001 109.09476 -165.85003 -39.909238 533.04354 -409.65001 0 1327400 -409.65081 -409.65081 -6.6844092 -36.751588 -0.83668114 17.535042 -409.65081 0 1327500 -409.6509 -409.6509 -15.354311 -21.785955 -27.603379 3.3263998 -409.6509 0 1327600 -409.6509 -409.6509 -1.9462374 -1.6436361 -0.82200047 -3.3730756 -409.6509 0 1327700 -409.6509 -409.6509 -0.093858826 -0.1866596 -0.12519865 0.030281776 -409.6509 0 1327800 -409.6509 -409.6509 -0.085163677 -0.086620665 -0.10708754 -0.061782824 -409.6509 0 1327900 -409.6509 -409.6509 0.00019615579 0.00089411246 0.001582661 -0.0018883061 -409.6509 0 1328000 -409.6509 -409.6509 8.1745032e-07 7.1781368e-07 4.8158956e-07 1.2529477e-06 -409.6509 0 1328066 -409.6509 -409.6509 -6.2136667e-09 -9.3513983e-09 -4.322757e-09 -4.9668447e-09 -409.6509 0 Loop time of 31.6166 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 = -409.650009106 -409.650897997 -409.650897997 Force two-norm initial, final = 0.499773 1.12731e-11 Force max component initial, final = 0.453135 7.95107e-12 Final line search alpha, max atom move = 1 7.95107e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 93.46 Neigh | 0.47587 | 0.47587 | 0.47587 | 0.0 | 1.51 Comm | 0.48785 | 0.48785 | 0.48785 | 0.0 | 1.54 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.01 Other | | 1.102 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1328066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328066 -409.55915 -409.55915 171.28534 -331.05076 6.8080649 838.09872 -409.55915 0 1328100 -409.56111 -409.56111 -7.9339415 -13.851645 -51.596152 41.645972 -409.56111 0 1328200 -409.56126 -409.56126 -0.19324777 3.6778443 -3.8718963 -0.38569135 -409.56126 0 1328300 -409.56126 -409.56126 -1.2750846 -2.0881604 -0.74668903 -0.99040436 -409.56126 0 1328400 -409.56126 -409.56126 -0.62319427 -1.3774708 0.61137195 -1.103484 -409.56126 0 1328500 -409.56126 -409.56126 -0.024108671 -0.044954674 -0.087260419 0.059889081 -409.56126 0 1328600 -409.56126 -409.56126 -0.001572124 0.0002585912 -0.0034888682 -0.0014860951 -409.56126 0 1328700 -409.56126 -409.56126 6.446601e-05 -2.3237115e-05 0.00013757703 7.905811e-05 -409.56126 0 1328800 -409.56126 -409.56126 9.6098331e-06 4.5318141e-06 1.6055695e-05 8.2419906e-06 -409.56126 0 1328900 -409.56126 -409.56126 -3.4426394e-08 -5.4310954e-08 2.4327318e-09 -5.1400959e-08 -409.56126 0 1328920 -409.56126 -409.56126 2.6301849e-09 8.5053899e-10 -8.388308e-09 1.5428324e-08 -409.56126 0 Loop time of 39.1895 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559149464 -409.561260418 -409.561260418 Force two-norm initial, final = 0.802 1.83067e-11 Force max component initial, final = 0.71252 1.31147e-11 Final line search alpha, max atom move = 1 1.31147e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.583 | 36.583 | 36.583 | 0.0 | 93.35 Neigh | 0.61406 | 0.61406 | 0.61406 | 0.0 | 1.57 Comm | 0.44031 | 0.44031 | 0.44031 | 0.0 | 1.12 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.10 Other | | 1.513 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1328920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328920 -409.44491 -409.44491 218.52173 -463.26843 44.54436 1074.2893 -409.44491 0 1329000 -409.44824 -409.44824 3.6052454 -15.859826 17.241151 9.4344111 -409.44824 0 1329100 -409.44826 -409.44826 1.1769121 -0.33036914 3.1279967 0.73310878 -409.44826 0 1329200 -409.44826 -409.44826 -0.1720801 1.4542454 -1.716544 -0.25394169 -409.44826 0 1329300 -409.44826 -409.44826 -0.0080051758 0.015908219 -0.025355956 -0.014567791 -409.44826 0 1329400 -409.44826 -409.44826 -0.0013422147 0.0031892195 -0.010673288 0.0034574245 -409.44826 0 1329500 -409.44826 -409.44826 7.098226e-05 0.0011163477 -0.00056969517 -0.00033370573 -409.44826 0 1329600 -409.44826 -409.44826 0.00014951016 0.00074907737 0.00038001472 -0.00068056161 -409.44826 0 1329700 -409.44826 -409.44826 -3.7806507e-09 -4.4647642e-08 4.9382526e-08 -1.6076836e-08 -409.44826 0 1329754 -409.44826 -409.44826 1.1110374e-08 6.8831266e-08 -8.9989021e-09 -2.6501241e-08 -409.44826 0 Loop time of 38.0832 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.44490772 -409.448261079 -409.448261079 Force two-norm initial, final = 1.03999 6.97352e-11 Force max component initial, final = 0.913445 5.85512e-11 Final line search alpha, max atom move = 1 5.85512e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.541 | 35.541 | 35.541 | 0.0 | 93.33 Neigh | 0.55779 | 0.55779 | 0.55779 | 0.0 | 1.46 Comm | 0.53159 | 0.53159 | 0.53159 | 0.0 | 1.40 Output | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.04 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.06 Other | | 1.413 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1329754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329754 -409.31732 -409.31732 246.79723 -550.34048 71.072152 1219.66 -409.31732 0 1329800 -409.32135 -409.32135 12.361802 24.214089 29.227877 -16.35656 -409.32135 0 1329900 -409.32152 -409.32152 3.4005588 4.6303737 5.037275 0.53402774 -409.32152 0 1330000 -409.32153 -409.32153 1.1170056 0.75103935 1.1302744 1.469703 -409.32153 0 1330100 -409.32153 -409.32153 0.37525886 0.57258507 -0.14783386 0.70102537 -409.32153 0 1330200 -409.32153 -409.32153 -0.03051551 -0.037150644 -0.022069012 -0.032326873 -409.32153 0 1330300 -409.32153 -409.32153 -0.0047179063 -0.0024275415 -0.0064819673 -0.0052442099 -409.32153 0 1330391 -409.32153 -409.32153 0.0014598889 0.0069790178 -0.0030053793 0.00040602832 -409.32153 0 Loop time of 29.4944 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 = -409.317317367 -409.321526636 -409.321526636 Force two-norm initial, final = 1.18907 6.75724e-06 Force max component initial, final = 1.03723 5.93807e-06 Final line search alpha, max atom move = 1 5.93807e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.29 | 27.29 | 27.29 | 0.0 | 92.53 Neigh | 0.79509 | 0.79509 | 0.79509 | 0.0 | 2.70 Comm | 0.32987 | 0.32987 | 0.32987 | 0.0 | 1.12 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.00 Other | | 1.078 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1330391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330391 -409.18602 -409.18602 255.57547 -593.38051 85.270666 1274.8363 -409.18602 0 1330400 -409.18946 -409.18946 -71.697719 197.94647 -224.09925 -188.94038 -409.18946 0 1330500 -409.19049 -409.19049 -13.913558 -42.081564 -13.174703 13.515594 -409.19049 0 1330600 -409.1905 -409.1905 -0.83593864 -0.77813591 -1.3400947 -0.38958534 -409.1905 0 1330700 -409.1905 -409.1905 0.028578976 -0.10000436 0.0099808609 0.17576042 -409.1905 0 1330800 -409.1905 -409.1905 -0.094860286 -0.12215495 -0.15660828 -0.0058176226 -409.1905 0 1330900 -409.1905 -409.1905 -0.0016652012 -0.014029693 -0.014830758 0.023864848 -409.1905 0 1331000 -409.1905 -409.1905 -0.00018691183 0.00020763321 0.00015762581 -0.00092599449 -409.1905 0 1331072 -409.1905 -409.1905 -4.0415972e-06 -6.8418557e-06 -2.3774934e-08 -5.2591608e-06 -409.1905 0 Loop time of 31.7934 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 = -409.18601659 -409.190502374 -409.190502374 Force two-norm initial, final = 1.24909 1.74546e-08 Force max component initial, final = 1.08438 5.82263e-09 Final line search alpha, max atom move = 1 5.82263e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.268 | 29.268 | 29.268 | 0.0 | 92.06 Neigh | 0.92659 | 0.92659 | 0.92659 | 0.0 | 2.91 Comm | 0.48449 | 0.48449 | 0.48449 | 0.0 | 1.52 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 1.113 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1331072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331072 -409.05928 -409.05928 249.51856 -594.06043 92.69414 1249.922 -409.05928 0 1331100 -409.06316 -409.06316 16.448456 7.0735637 10.577518 31.694288 -409.06316 0 1331200 -409.06349 -409.06349 0.14085929 -0.28009842 5.9210823 -5.218406 -409.06349 0 1331300 -409.06349 -409.06349 -0.067819312 3.4751628 -1.2117157 -2.466905 -409.06349 0 1331400 -409.06349 -409.06349 0.058844978 0.12542131 0.010029177 0.041084449 -409.06349 0 1331500 -409.06349 -409.06349 0.010256454 -0.072025467 0.021291021 0.081503808 -409.06349 0 1331600 -409.06349 -409.06349 1.6818667e-06 1.3712188e-05 2.0283889e-05 -2.8950477e-05 -409.06349 0 1331700 -409.06349 -409.06349 1.5333175e-07 2.0926437e-07 9.9428153e-08 1.5130272e-07 -409.06349 0 1331800 -409.06349 -409.06349 1.4395837e-08 1.6653525e-08 3.8402176e-08 -1.1868191e-08 -409.06349 0 1331888 -409.06349 -409.06349 3.8992253e-09 7.7073138e-10 -1.0210366e-09 1.1947981e-08 -409.06349 0 Loop time of 37.8131 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 = -409.059284414 -409.063492941 -409.063492941 Force two-norm initial, final = 1.22881 1.07212e-11 Force max component initial, final = 1.06342 1.01636e-11 Final line search alpha, max atom move = 1 1.01636e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.972 | 34.972 | 34.972 | 0.0 | 92.49 Neigh | 0.79131 | 0.79131 | 0.79131 | 0.0 | 2.09 Comm | 0.67526 | 0.67526 | 0.67526 | 0.0 | 1.79 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.01 Other | | 1.372 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1331888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331888 -408.94376 -408.94376 229.45192 -553.35091 89.321225 1152.3854 -408.94376 0 1331900 -408.94652 -408.94652 28.188494 -68.472042 278.38899 -125.35147 -408.94652 0 1332000 -408.94726 -408.94726 -25.541388 -35.221943 -29.319516 -12.082704 -408.94726 0 1332100 -408.94727 -408.94727 -2.149163 -3.4622606 -1.9855704 -0.99965813 -408.94727 0 1332200 -408.94727 -408.94727 -0.91946595 -0.57770833 -1.6160449 -0.56464463 -408.94727 0 1332300 -408.94727 -408.94727 -0.31713779 -0.13979744 -0.31188409 -0.49973185 -408.94727 0 1332400 -408.94727 -408.94727 -0.0090815152 -0.0068065536 -0.0086958563 -0.011742136 -408.94727 0 1332500 -408.94727 -408.94727 -0.00069692178 -0.00065561446 -0.0009740134 -0.00046113746 -408.94727 0 1332600 -408.94727 -408.94727 -2.7893633e-06 -2.6304437e-06 -2.9250881e-06 -2.8125581e-06 -408.94727 0 1332666 -408.94727 -408.94727 -6.0017251e-07 -7.3204082e-07 -1.0760148e-06 7.5381378e-09 -408.94727 0 Loop time of 36.0339 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.943755167 -408.947269373 -408.947269373 Force two-norm initial, final = 1.13477 1.13505e-09 Force max component initial, final = 0.980646 9.15751e-10 Final line search alpha, max atom move = 1 9.15751e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.448 | 33.448 | 33.448 | 0.0 | 92.82 Neigh | 0.84177 | 0.84177 | 0.84177 | 0.0 | 2.34 Comm | 0.3585 | 0.3585 | 0.3585 | 0.0 | 0.99 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 1.384 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1332666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332666 -408.84444 -408.84444 199.51447 -482.51743 80.349138 1000.7117 -408.84444 0 1332700 -408.8469 -408.8469 6.322574 124.47134 -25.552429 -79.951192 -408.8469 0 1332800 -408.84704 -408.84704 -2.5260959 1.496057 -7.7711967 -1.303148 -408.84704 0 1332900 -408.84705 -408.84705 1.102835 1.2296429 -0.49312391 2.5719859 -408.84705 0 1333000 -408.84705 -408.84705 1.0506423 2.3752378 1.1224433 -0.34575412 -408.84705 0 1333100 -408.84705 -408.84705 0.31854167 0.10393626 0.63029638 0.22139238 -408.84705 0 1333200 -408.84705 -408.84705 0.00084176535 -0.0092325869 -0.0040302351 0.015788118 -408.84705 0 1333300 -408.84705 -408.84705 1.6795942e-05 -0.00013022525 6.6068761e-05 0.00011454432 -408.84705 0 1333347 -408.84705 -408.84705 -1.2713524e-05 0.00012580749 -0.00020759675 4.3648688e-05 -408.84705 0 Loop time of 31.788 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.844435932 -408.847046407 -408.847046407 Force two-norm initial, final = 0.985923 2.13387e-07 Force max component initial, final = 0.85175 1.76711e-07 Final line search alpha, max atom move = 1 1.76711e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.31 | 29.31 | 29.31 | 0.0 | 92.20 Neigh | 0.9204 | 0.9204 | 0.9204 | 0.0 | 2.90 Comm | 0.3741 | 0.3741 | 0.3741 | 0.0 | 1.18 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.01 Other | | 1.181 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1333347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333347 -408.76496 -408.76496 159.99638 -390.1417 66.13099 803.99986 -408.76496 0 1333400 -408.76658 -408.76658 3.3759362 1.8372214 6.0983185 2.1922688 -408.76658 0 1333500 -408.76663 -408.76663 -3.1687055 -2.3282995 -1.3400026 -5.8378143 -408.76663 0 1333600 -408.76664 -408.76664 -0.0076188575 0.0090632713 -0.032917845 0.00099800066 -408.76664 0 1333700 -408.76664 -408.76664 -0.0015957386 -0.008834082 0.0024127446 0.0016341217 -408.76664 0 1333800 -408.76664 -408.76664 -1.0114176e-07 3.4740972e-07 1.8384926e-07 -8.3468427e-07 -408.76664 0 1333885 -408.76664 -408.76664 -6.4388624e-08 -6.035713e-08 -1.0668112e-07 -2.612762e-08 -408.76664 0 Loop time of 25.0428 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.764957063 -408.766635772 -408.766635772 Force two-norm initial, final = 0.793047 1.07342e-10 Force max component initial, final = 0.684444 9.08247e-11 Final line search alpha, max atom move = 1 9.08247e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.035 | 23.035 | 23.035 | 0.0 | 91.98 Neigh | 0.58 | 0.58 | 0.58 | 0.0 | 2.32 Comm | 0.35982 | 0.35982 | 0.35982 | 0.0 | 1.44 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.037939 | 0.037939 | 0.037939 | 0.0 | 0.15 Other | | 1.029 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333885 -408.70784 -408.70784 115.49047 -280.75428 48.292885 578.93279 -408.70784 0 1333900 -408.70857 -408.70857 16.411637 28.55274 20.43601 0.24616 -408.70857 0 1334000 -408.70871 -408.70871 -0.53239692 -0.65276327 -0.54039248 -0.40403499 -408.70871 0 1334100 -408.70871 -408.70871 -0.24333172 -0.68469499 -0.24815333 0.20285317 -408.70871 0 1334200 -408.70871 -408.70871 -0.33121219 -0.90443513 -0.57210996 0.48290853 -408.70871 0 1334300 -408.70871 -408.70871 0.0096794969 0.12392483 -0.084663505 -0.010222839 -408.70871 0 1334400 -408.70871 -408.70871 -0.0013029056 -0.021042221 0.024652474 -0.00751897 -408.70871 0 1334500 -408.70871 -408.70871 0.0001967484 9.9694136e-05 0.00022212097 0.00026843008 -408.70871 0 1334600 -408.70871 -408.70871 2.173616e-06 3.0992117e-05 -2.398488e-05 -4.8638824e-07 -408.70871 0 1334700 -408.70871 -408.70871 -1.3909224e-08 -4.0349186e-08 2.4547068e-08 -2.5925553e-08 -408.70871 0 1334800 -408.70871 -408.70871 -5.9374657e-09 -1.5104364e-08 2.5263249e-10 -2.960666e-09 -408.70871 0 1334871 -408.70871 -408.70871 -2.5963943e-09 -2.2543229e-09 -6.1466638e-09 6.1180399e-10 -408.70871 0 Loop time of 45.2411 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 = -408.707840781 -408.70871348 -408.70871348 Force two-norm initial, final = 0.57111 8.7446e-12 Force max component initial, final = 0.492918 5.23374e-12 Final line search alpha, max atom move = 1 5.23374e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.486 | 42.486 | 42.486 | 0.0 | 93.91 Neigh | 0.47449 | 0.47449 | 0.47449 | 0.0 | 1.05 Comm | 0.5917 | 0.5917 | 0.5917 | 0.0 | 1.31 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.0026345 | 0.0026345 | 0.0026345 | 0.0 | 0.01 Other | | 1.686 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 1334871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334871 -408.67467 -408.67467 70.149081 -159.59848 30.183201 339.86252 -408.67467 0 1334900 -408.67496 -408.67496 4.2765127 0.90132864 1.8203984 10.107811 -408.67496 0 1335000 -408.67498 -408.67498 -1.0716669 -5.9277943 -0.23456925 2.947363 -408.67498 0 1335100 -408.67498 -408.67498 -0.25034509 -0.76331127 -0.11801404 0.13029005 -408.67498 0 1335200 -408.67498 -408.67498 -0.0047518874 -0.0053078011 0.0031442059 -0.012092067 -408.67498 0 1335300 -408.67498 -408.67498 -1.9874441e-05 -3.7773368e-05 -4.9997074e-06 -1.6850247e-05 -408.67498 0 1335400 -408.67498 -408.67498 -9.2984092e-09 6.3172021e-08 -1.8603229e-08 -7.2464019e-08 -408.67498 0 1335500 -408.67498 -408.67498 4.2684113e-08 -4.2088635e-08 7.6194595e-08 9.3946379e-08 -408.67498 0 1335519 -408.67498 -408.67498 -3.0364264e-09 1.5640993e-09 -3.6385756e-09 -7.0348029e-09 -408.67498 0 Loop time of 29.6381 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 = -408.67467431 -408.674979301 -408.674979301 Force two-norm initial, final = 0.333636 1.01104e-11 Force max component initial, final = 0.289399 5.99008e-12 Final line search alpha, max atom move = 1 5.99008e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.894 | 27.894 | 27.894 | 0.0 | 94.12 Neigh | 0.28868 | 0.28868 | 0.28868 | 0.0 | 0.97 Comm | 0.38758 | 0.38758 | 0.38758 | 0.0 | 1.31 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.01 Other | | 1.066 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 1335519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335519 -408.66635 -408.66635 18.199123 -38.203271 7.3892146 85.411426 -408.66635 0 1335600 -408.66638 -408.66638 1.6633703 2.9334916 1.700078 0.35654131 -408.66638 0 1335700 -408.66638 -408.66638 0.008859132 0.046574797 0.066245622 -0.086243023 -408.66638 0 1335800 -408.66638 -408.66638 -0.0022773663 -0.00037360307 -0.0049025669 -0.001555929 -408.66638 0 1335900 -408.66638 -408.66638 -1.029521e-05 -3.5104637e-05 -2.7179575e-07 4.4908046e-06 -408.66638 0 1336000 -408.66638 -408.66638 -2.6447334e-08 -2.9166446e-08 -4.1048955e-08 -9.1266008e-09 -408.66638 0 1336062 -408.66638 -408.66638 1.3617237e-08 8.5774977e-10 7.6335464e-09 3.2360414e-08 -408.66638 0 Loop time of 24.6551 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 = -408.666348176 -408.666379784 -408.666379784 Force two-norm initial, final = 0.0852262 2.96308e-11 Force max component initial, final = 0.0727342 2.75571e-11 Final line search alpha, max atom move = 1 2.75571e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.24 | 23.24 | 23.24 | 0.0 | 94.26 Neigh | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.46 Comm | 0.37124 | 0.37124 | 0.37124 | 0.0 | 1.51 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.9284 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336062 -408.68308 -408.68308 -32.739151 80.726695 -12.578391 -166.36576 -408.68308 0 1336100 -408.68315 -408.68315 8.8132288 11.198411 10.953168 4.288108 -408.68315 0 1336200 -408.68316 -408.68316 -0.023127232 0.012499453 -0.28292213 0.20104098 -408.68316 0 1336300 -408.68316 -408.68316 0.4488643 0.39404545 0.34455107 0.60799638 -408.68316 0 1336400 -408.68316 -408.68316 0.016937384 0.017907249 0.0044642544 0.028440648 -408.68316 0 1336401 -408.68316 -408.68316 -0.022855011 -0.045006068 -0.014129469 -0.0094294953 -408.68316 0 Loop time of 15.7441 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 = -408.683077076 -408.683160967 -408.683160967 Force two-norm initial, final = 0.164963 4.99701e-05 Force max component initial, final = 0.141675 3.83243e-05 Final line search alpha, max atom move = 1 3.83243e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.652 | 14.652 | 14.652 | 0.0 | 93.06 Neigh | 0.37858 | 0.37858 | 0.37858 | 0.0 | 2.40 Comm | 0.26258 | 0.26258 | 0.26258 | 0.0 | 1.67 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.4498 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336401 -408.72439 -408.72439 -79.359548 202.84351 -33.702529 -407.21963 -408.72439 0 1336500 -408.72483 -408.72483 -6.0847318 6.1249167 -0.51359223 -23.86552 -408.72483 0 1336600 -408.72484 -408.72484 0.23005156 0.53545142 0.20451957 -0.049816314 -408.72484 0 1336700 -408.72484 -408.72484 0.0032198885 -0.10809605 0.020740019 0.097015696 -408.72484 0 1336800 -408.72484 -408.72484 -0.011935809 0.01184378 -0.01771379 -0.029937417 -408.72484 0 1336900 -408.72484 -408.72484 -0.00020174991 0.00044186274 -0.033693903 0.03264679 -408.72484 0 1337000 -408.72484 -408.72484 -0.01516269 -0.019056132 -0.0051338984 -0.021298039 -408.72484 0 1337100 -408.72484 -408.72484 -0.0055369645 -0.012370179 -0.0048209242 0.00058020929 -408.72484 0 1337200 -408.72484 -408.72484 -0.00013246297 0.00085171861 -0.00090180045 -0.00034730706 -408.72484 0 1337300 -408.72484 -408.72484 -2.0820524e-07 -1.9169227e-06 -1.8119936e-06 3.1043006e-06 -408.72484 0 1337400 -408.72484 -408.72484 1.3823358e-08 9.8120311e-08 -3.3479391e-08 -2.3170847e-08 -408.72484 0 1337442 -408.72484 -408.72484 -3.6069574e-09 -8.6435199e-09 -5.767815e-09 3.5904627e-09 -408.72484 0 Loop time of 48.0535 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 = -408.72438836 -408.724838074 -408.724838074 Force two-norm initial, final = 0.403877 4.37935e-11 Force max component initial, final = 0.346773 8.69692e-12 Final line search alpha, max atom move = 1 8.69692e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.593 | 44.593 | 44.593 | 0.0 | 92.80 Neigh | 0.96137 | 0.96137 | 0.96137 | 0.0 | 2.00 Comm | 0.74896 | 0.74896 | 0.74896 | 0.0 | 1.56 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.023047 | 0.023047 | 0.023047 | 0.0 | 0.05 Other | | 1.726 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 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 : 1337442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337442 -408.78919 -408.78919 -126.31755 308.38118 -52.389053 -634.94479 -408.78919 0 1337500 -408.79023 -408.79023 -24.803518 -52.111694 -35.137729 12.838868 -408.79023 0 1337600 -408.79028 -408.79028 -2.0792178 -1.7541613 -19.824354 15.340862 -408.79028 0 1337700 -408.79028 -408.79028 2.6436529 0.82399965 3.7150723 3.3918868 -408.79028 0 1337800 -408.79028 -408.79028 0.13887032 0.48486162 0.40962651 -0.47787717 -408.79028 0 1337900 -408.79028 -408.79028 -0.045542228 -0.088947972 -0.038799112 -0.0088795995 -408.79028 0 1338000 -408.79028 -408.79028 -0.0052777948 -0.0076069402 0.0068932409 -0.015119685 -408.79028 0 1338100 -408.79028 -408.79028 0.00099510935 0.00084675625 0.001229875 0.00090869682 -408.79028 0 1338200 -408.79028 -408.79028 -1.5785624e-07 1.2095233e-07 -9.4241648e-08 -5.0027942e-07 -408.79028 0 1338300 -408.79028 -408.79028 6.8319939e-10 -9.1715321e-09 -6.7521099e-10 1.1896341e-08 -408.79028 0 1338333 -408.79028 -408.79028 -3.1433002e-09 -1.0920804e-08 8.0476622e-09 -6.5567588e-09 -408.79028 0 Loop time of 41.9326 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 = -408.789193621 -408.790281415 -408.790281415 Force two-norm initial, final = 0.626415 1.33423e-11 Force max component initial, final = 0.540653 9.29677e-12 Final line search alpha, max atom move = 1 9.29677e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.393 | 38.393 | 38.393 | 0.0 | 91.56 Neigh | 1.4984 | 1.4984 | 1.4984 | 0.0 | 3.57 Comm | 0.50839 | 0.50839 | 0.50839 | 0.0 | 1.21 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.05 Other | | 1.509 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71450 ave 71450 max 71450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71450 Ave neighs/atom = 615.948 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338333 -408.87554 -408.87554 -168.34763 403.90477 -68.422591 -840.52506 -408.87554 0 1338400 -408.87739 -408.87739 -27.729259 -12.896954 -16.328198 -53.962624 -408.87739 0 1338500 -408.87746 -408.87746 0.016874489 0.3523685 0.34277602 -0.64452105 -408.87746 0 1338600 -408.87746 -408.87746 0.86392737 1.5411486 -0.37293572 1.4235692 -408.87746 0 1338700 -408.87746 -408.87746 -0.0049373639 0.014412253 -0.0097811984 -0.019443147 -408.87746 0 1338789 -408.87746 -408.87746 -0.00033839355 0.0019206956 0.0024358175 -0.0053716938 -408.87746 0 Loop time of 22.1402 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 = -408.87554068 -408.877460489 -408.877460489 Force two-norm initial, final = 0.827362 1.01363e-05 Force max component initial, final = 0.715617 4.57383e-06 Final line search alpha, max atom move = 1 4.57383e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.725 | 19.725 | 19.725 | 0.0 | 89.09 Neigh | 1.3939 | 1.3939 | 1.3939 | 0.0 | 6.30 Comm | 0.26197 | 0.26197 | 0.26197 | 0.0 | 1.18 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.00 Other | | 0.7576 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338789 -408.98061 -408.98061 -199.28789 485.8832 -77.803911 -1005.943 -408.98061 0 1338800 -408.98281 -408.98281 62.917385 6.9033448 191.78219 -9.9333764 -408.98281 0 1338900 -408.98338 -408.98338 22.597568 -2.8674276 6.7529654 63.907167 -408.98338 0 1339000 -408.98342 -408.98342 -0.70305436 0.88925387 -1.6792761 -1.3191408 -408.98342 0 1339100 -408.98342 -408.98342 1.1112206 0.94032124 0.94855073 1.4447897 -408.98342 0 1339200 -408.98342 -408.98342 0.0073551775 0.015625491 0.00060622467 0.0058338168 -408.98342 0 1339300 -408.98342 -408.98342 5.7809132e-05 0.00017302318 2.5826683e-05 -2.5422467e-05 -408.98342 0 1339400 -408.98342 -408.98342 1.383272e-06 8.6607876e-06 -5.1124182e-06 6.0144672e-07 -408.98342 0 1339500 -408.98342 -408.98342 -1.5409166e-09 -8.1130351e-09 8.3292772e-10 2.6573575e-09 -408.98342 0 1339583 -408.98342 -408.98342 5.7647972e-09 4.4478941e-09 1.6050345e-08 -3.2038474e-09 -408.98342 0 Loop time of 37.2654 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 = -408.980612099 -408.983419511 -408.983419511 Force two-norm initial, final = 0.99114 1.46958e-11 Force max component initial, final = 0.856314 1.36616e-11 Final line search alpha, max atom move = 1 1.36616e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 91.26 Neigh | 1.3062 | 1.3062 | 1.3062 | 0.0 | 3.51 Comm | 0.55306 | 0.55306 | 0.55306 | 0.0 | 1.48 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.06 Other | | 1.377 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 119 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339583 -409.10027 -409.10027 -228.45783 535.81426 -87.029996 -1134.1578 -409.10027 0 1339600 -409.10325 -409.10325 9.6744227 76.451077 -218.89226 171.46445 -409.10325 0 1339700 -409.10385 -409.10385 -12.090692 3.2611234 -6.0807039 -33.452495 -409.10385 0 1339800 -409.10389 -409.10389 6.2065848 6.3494285 6.6688902 5.6014356 -409.10389 0 1339900 -409.10389 -409.10389 -2.2729357 -2.6929737 -1.0459626 -3.0798707 -409.10389 0 1340000 -409.1039 -409.1039 -0.20852523 -0.32619767 -0.024142449 -0.27523558 -409.1039 0 1340100 -409.1039 -409.1039 0.097370343 0.033730424 0.069287577 0.18909303 -409.1039 0 1340200 -409.1039 -409.1039 0.069663184 0.062462089 0.032577454 0.11395001 -409.1039 0 1340300 -409.1039 -409.1039 5.6975102e-05 -0.0027116895 -0.0025407588 0.0054233736 -409.1039 0 1340400 -409.1039 -409.1039 3.79355e-06 1.8406809e-05 -2.540205e-06 -4.4859538e-06 -409.1039 0 1340488 -409.1039 -409.1039 -8.7084837e-08 1.3754211e-07 2.2561354e-09 -4.0105276e-07 -409.1039 0 Loop time of 43.0501 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 = -409.100268172 -409.103895891 -409.103895891 Force two-norm initial, final = 1.11315 3.68119e-10 Force max component initial, final = 0.965275 3.41382e-10 Final line search alpha, max atom move = 1 3.41382e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.758 | 38.758 | 38.758 | 0.0 | 90.03 Neigh | 2.187 | 2.187 | 2.187 | 0.0 | 5.08 Comm | 0.63812 | 0.63812 | 0.63812 | 0.0 | 1.48 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0020521 | 0.0020521 | 0.0020521 | 0.0 | 0.00 Other | | 1.464 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340488 -409.229 -409.229 -239.19222 562.69062 -83.738004 -1196.5293 -409.229 0 1340500 -409.23223 -409.23223 -121.95811 -122.19259 -31.547438 -212.13431 -409.23223 0 1340600 -409.23315 -409.23315 -12.063606 2.5952723 -41.506975 2.7208842 -409.23315 0 1340700 -409.23316 -409.23316 0.40057101 -0.2398641 1.9695722 -0.52799503 -409.23316 0 1340800 -409.23316 -409.23316 -1.0571111 -0.45283796 -1.0640439 -1.6544515 -409.23316 0 1340900 -409.23316 -409.23316 -0.02890668 0.0038526082 -0.029917864 -0.060654785 -409.23316 0 1341000 -409.23316 -409.23316 -0.0021499162 0.00098197564 -0.0018418512 -0.0055898729 -409.23316 0 1341100 -409.23316 -409.23316 -0.00010068011 4.1269922e-05 -7.9439976e-05 -0.00026387028 -409.23316 0 1341200 -409.23316 -409.23316 -2.4694728e-07 -1.6137669e-07 -3.1932732e-07 -2.6013783e-07 -409.23316 0 1341300 -409.23316 -409.23316 1.9197601e-08 2.0052511e-08 1.9056546e-08 1.8483747e-08 -409.23316 0 1341346 -409.23316 -409.23316 1.0296104e-08 -1.668539e-09 2.7636837e-08 4.920014e-09 -409.23316 0 Loop time of 39.2046 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.229003751 -409.233162763 -409.233162763 Force two-norm initial, final = 1.17374 2.78388e-11 Force max component initial, final = 1.01814 2.3514e-11 Final line search alpha, max atom move = 1 2.3514e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.53 | 36.53 | 36.53 | 0.0 | 93.18 Neigh | 0.71617 | 0.71617 | 0.71617 | 0.0 | 1.83 Comm | 0.59264 | 0.59264 | 0.59264 | 0.0 | 1.51 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.00 Other | | 1.363 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1341346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341346 -409.35962 -409.35962 -241.42889 548.45925 -75.424456 -1197.3215 -409.35962 0 1341400 -409.36365 -409.36365 -56.735978 -44.098912 -12.598708 -113.51031 -409.36365 0 1341500 -409.36387 -409.36387 9.6857147 9.680335 13.97184 5.4049696 -409.36387 0 1341600 -409.36388 -409.36388 -7.1492595 -10.954716 -5.799533 -4.6935294 -409.36388 0 1341700 -409.36388 -409.36388 -1.0078808 -1.0544523 -0.68710354 -1.2820866 -409.36388 0 1341800 -409.36388 -409.36388 -0.31068539 -0.38426468 -0.74362886 0.19583737 -409.36388 0 1341900 -409.36388 -409.36388 -0.0026996704 0.0075448542 -0.002166654 -0.013477211 -409.36388 0 1341925 -409.36388 -409.36388 0.0028925053 0.026937343 -0.017896308 -0.00036351916 -409.36388 0 Loop time of 28.3004 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.359620664 -409.363881827 -409.363881827 Force two-norm initial, final = 1.16947 3.01242e-05 Force max component initial, final = 1.01859 2.29048e-05 Final line search alpha, max atom move = 1 2.29048e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.641 | 24.641 | 24.641 | 0.0 | 87.07 Neigh | 2.1354 | 2.1354 | 2.1354 | 0.0 | 7.55 Comm | 0.55549 | 0.55549 | 0.55549 | 0.0 | 1.96 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.08 Other | | 0.947 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1341925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341925 -409.48347 -409.48347 -226.89417 497.26841 -59.584018 -1118.3669 -409.48347 0 1342000 -409.48719 -409.48719 -2.1390596 6.2717059 -7.9061439 -4.7827408 -409.48719 0 1342100 -409.48729 -409.48729 1.0003823 0.93821732 0.57658277 1.4863467 -409.48729 0 1342200 -409.48729 -409.48729 0.041226219 0.24299123 -0.0339219 -0.085390669 -409.48729 0 1342300 -409.48729 -409.48729 -0.00012383779 0.00092509439 0.002774505 -0.0040711128 -409.48729 0 1342400 -409.48729 -409.48729 -4.4648323e-06 -9.0106211e-06 -4.5042788e-06 1.2040298e-07 -409.48729 0 1342490 -409.48729 -409.48729 -2.5222999e-06 -2.1851194e-06 -2.72486e-06 -2.6569202e-06 -409.48729 0 Loop time of 26.4957 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 = -409.483473678 -409.487286342 -409.487286342 Force two-norm initial, final = 1.08744 3.74243e-09 Force max component initial, final = 0.951221 2.31739e-09 Final line search alpha, max atom move = 1 2.31739e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.03 | 24.03 | 24.03 | 0.0 | 90.70 Neigh | 0.86803 | 0.86803 | 0.86803 | 0.0 | 3.28 Comm | 0.37338 | 0.37338 | 0.37338 | 0.0 | 1.41 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.017507 | 0.017507 | 0.017507 | 0.0 | 0.07 Other | | 1.206 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1342490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342490 -409.59089 -409.59089 -197.79514 403.79215 -31.590656 -965.58691 -409.59089 0 1342500 -409.59292 -409.59292 130.43618 174.101 -238.57502 455.78256 -409.59292 0 1342600 -409.59373 -409.59373 -29.825902 -47.643494 -20.517104 -21.317109 -409.59373 0 1342700 -409.59375 -409.59375 -2.3753924 -5.8954544 -0.21970054 -1.0110222 -409.59375 0 1342800 -409.59375 -409.59375 -1.6257652 -1.5957603 -0.15193713 -3.1295983 -409.59375 0 1342900 -409.59375 -409.59375 -0.49802651 -0.41934166 -0.4663917 -0.60834618 -409.59375 0 1343000 -409.59375 -409.59375 -0.47497859 -0.56383549 -0.53313025 -0.32797004 -409.59375 0 1343100 -409.59375 -409.59375 -0.063313613 -0.16848441 -0.1394426 0.11798617 -409.59375 0 1343200 -409.59375 -409.59375 -0.81859208 0.19307321 -1.5906797 -1.0581698 -409.59375 0 1343232 -409.59375 -409.59375 -0.093415217 -0.19430286 -0.12414244 0.038199642 -409.59375 0 Loop time of 34.563 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 = -409.590887433 -409.593754977 -409.593754977 Force two-norm initial, final = 0.929926 0.000209238 Force max component initial, final = 0.821114 0.000165163 Final line search alpha, max atom move = 1 0.000165163 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 92.34 Neigh | 0.97386 | 0.97386 | 0.97386 | 0.0 | 2.82 Comm | 0.57944 | 0.57944 | 0.57944 | 0.0 | 1.68 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.00 Other | | 1.093 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1343232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343232 -409.67222 -409.67222 -148.66894 267.33113 7.3242126 -720.66215 -409.67222 0 1343300 -409.67377 -409.67377 -46.202172 -22.857403 -94.392131 -21.356982 -409.67377 0 1343400 -409.67386 -409.67386 0.33543049 -3.0495873 -17.267132 21.323011 -409.67386 0 1343500 -409.67386 -409.67386 0.28580793 0.35154077 0.071353332 0.43452968 -409.67386 0 1343600 -409.67386 -409.67386 0.0014038395 0.090349855 0.0015178278 -0.087656165 -409.67386 0 1343700 -409.67386 -409.67386 -0.024640075 -0.024019223 -0.021048316 -0.028852685 -409.67386 0 1343800 -409.67386 -409.67386 0.0033646801 0.0090753048 0.0065000772 -0.0054813417 -409.67386 0 1343900 -409.67386 -409.67386 0.00012156963 6.4766866e-05 6.8492965e-05 0.00023144906 -409.67386 0 1344000 -409.67386 -409.67386 -1.0917267e-06 1.2933839e-05 9.157075e-06 -2.5366094e-05 -409.67386 0 1344046 -409.67386 -409.67386 -8.2174961e-08 -1.2012463e-07 -3.9519202e-08 -8.6881047e-08 -409.67386 0 Loop time of 37.5875 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 = -409.672222914 -409.67386056 -409.67386056 Force two-norm initial, final = 0.684387 1.48896e-10 Force max component initial, final = 0.612734 1.02105e-10 Final line search alpha, max atom move = 1 1.02105e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.008 | 35.008 | 35.008 | 0.0 | 93.14 Neigh | 0.84167 | 0.84167 | 0.84167 | 0.0 | 2.24 Comm | 0.49954 | 0.49954 | 0.49954 | 0.0 | 1.33 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.00 Other | | 1.236 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1344046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344046 -409.71942 -409.71942 -85.630482 106.55191 53.167816 -416.61117 -409.71942 0 1344100 -409.71996 -409.71996 5.7828025 16.229242 13.155901 -12.036736 -409.71996 0 1344200 -409.71998 -409.71998 -3.8912127 1.206314 -4.2872588 -8.5926933 -409.71998 0 1344300 -409.71998 -409.71998 1.4361177 -2.472129 1.7166589 5.0638231 -409.71998 0 1344400 -409.71998 -409.71998 0.13288807 0.027867907 0.10933043 0.26146589 -409.71998 0 1344500 -409.71998 -409.71998 0.027899706 -0.004780306 0.019816109 0.068663314 -409.71998 0 1344600 -409.71998 -409.71998 0.0065831418 0.0069821538 0.0081441513 0.0046231203 -409.71998 0 1344700 -409.71998 -409.71998 -1.752101e-05 0.004343279 0.0012406074 -0.0056364494 -409.71998 0 1344800 -409.71998 -409.71998 2.0137531e-05 0.00033430788 -0.00016044564 -0.00011344965 -409.71998 0 1344843 -409.71998 -409.71998 -3.305633e-07 -3.9967596e-07 -3.2960475e-07 -2.6240919e-07 -409.71998 0 Loop time of 36.3847 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 = -409.719415456 -409.719979053 -409.719979053 Force two-norm initial, final = 0.387286 5.08898e-10 Force max component initial, final = 0.354175 3.3973e-10 Final line search alpha, max atom move = 1 3.3973e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.104 | 34.104 | 34.104 | 0.0 | 93.73 Neigh | 0.35219 | 0.35219 | 0.35219 | 0.0 | 0.97 Comm | 0.66754 | 0.66754 | 0.66754 | 0.0 | 1.83 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.01 Other | | 1.259 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344843 -409.72791 -409.72791 -14.956412 -78.236188 102.6297 -69.262749 -409.72791 0 1344900 -409.72796 -409.72796 -2.4517618 -4.8156892 0.19088719 -2.7304834 -409.72796 0 1345000 -409.72796 -409.72796 -0.47016257 -1.1606844 -1.2873959 1.0375926 -409.72796 0 1345100 -409.72796 -409.72796 -0.23207198 -0.20904357 -0.31973406 -0.16743831 -409.72796 0 1345200 -409.72796 -409.72796 0.00052385625 -0.005454152 -0.0052553335 0.012281054 -409.72796 0 1345300 -409.72796 -409.72796 -0.00064407006 0.0001722862 -0.0013681128 -0.00073638354 -409.72796 0 1345400 -409.72796 -409.72796 6.4605595e-06 9.2700735e-06 4.460218e-06 5.651387e-06 -409.72796 0 1345500 -409.72796 -409.72796 -1.1067048e-06 -1.1626198e-06 -1.1888751e-06 -9.6861934e-07 -409.72796 0 1345588 -409.72796 -409.72796 -2.5851518e-08 -1.7343971e-07 2.7044468e-10 9.5614713e-08 -409.72796 0 Loop time of 33.9098 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727911966 -409.727960697 -409.727960697 Force two-norm initial, final = 0.129144 1.69081e-10 Force max component initial, final = 0.087243 1.47441e-10 Final line search alpha, max atom move = 1 1.47441e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.969 | 31.969 | 31.969 | 0.0 | 94.28 Neigh | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.48 Comm | 0.41683 | 0.41683 | 0.41683 | 0.0 | 1.23 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 1.36 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1345588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345588 -409.69785 -409.69785 53.039654 -260.33762 145.63674 273.81984 -409.69785 0 1345600 -409.69808 -409.69808 -68.854416 -138.33313 -12.265544 -55.964573 -409.69808 0 1345700 -409.69813 -409.69813 0.1714491 0.93672946 -1.7964865 1.3741044 -409.69813 0 1345800 -409.69813 -409.69813 1.5664316 3.3909944 0.43097862 0.87732177 -409.69813 0 1345900 -409.69813 -409.69813 -0.30610217 -0.56604021 -0.91472068 0.56245438 -409.69813 0 1346000 -409.69813 -409.69813 0.0092041945 0.024185563 -0.014347246 0.017774266 -409.69813 0 1346100 -409.69813 -409.69813 0.0038049236 -0.0023551783 0.0081191802 0.005650769 -409.69813 0 1346200 -409.69813 -409.69813 -0.013525682 -0.016194821 -0.014169643 -0.010212583 -409.69813 0 1346235 -409.69813 -409.69813 0.0026736767 0.016328525 0.0020274897 -0.010334984 -409.69813 0 Loop time of 29.7291 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 = -409.697847055 -409.698127872 -409.698127872 Force two-norm initial, final = 0.353931 1.77585e-05 Force max component initial, final = 0.232765 1.3883e-05 Final line search alpha, max atom move = 1 1.3883e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.821 | 27.821 | 27.821 | 0.0 | 93.58 Neigh | 0.38883 | 0.38883 | 0.38883 | 0.0 | 1.31 Comm | 0.37327 | 0.37327 | 0.37327 | 0.0 | 1.26 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.07 Other | | 1.124 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346235 -409.63411 -409.63411 118.13929 -415.88774 186.7634 583.5422 -409.63411 0 1346300 -409.63519 -409.63519 2.0443532 4.4085707 -1.3535876 3.0780764 -409.63519 0 1346400 -409.63521 -409.63521 -0.60710269 -0.9231942 -1.2314686 0.33335474 -409.63521 0 1346500 -409.63521 -409.63521 -0.043827216 0.011656857 -0.17696458 0.033826077 -409.63521 0 1346591 -409.63521 -409.63521 -0.012123061 -0.031029008 -0.018454476 0.013114302 -409.63521 0 Loop time of 16.6392 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634114995 -409.635210207 -409.635210207 Force two-norm initial, final = 0.651198 3.44838e-05 Force max component initial, final = 0.49607 2.63865e-05 Final line search alpha, max atom move = 1 2.63865e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.013 | 15.013 | 15.013 | 0.0 | 90.23 Neigh | 0.5438 | 0.5438 | 0.5438 | 0.0 | 3.27 Comm | 0.37678 | 0.37678 | 0.37678 | 0.0 | 2.26 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.01 Other | | 0.7044 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1346591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346591 -409.54514 -409.54514 168.73455 -532.23345 210.86694 827.57016 -409.54514 0 1346600 -409.54674 -409.54674 -6.6267645 -36.419303 -10.99379 27.532799 -409.54674 0 1346700 -409.54722 -409.54722 5.1877398 -7.6866163 15.924061 7.3257744 -409.54722 0 1346800 -409.54723 -409.54723 0.21621225 0.022305652 0.3850033 0.24132779 -409.54723 0 1346900 -409.54723 -409.54723 0.11289148 0.12317029 0.24884675 -0.033342586 -409.54723 0 1347000 -409.54723 -409.54723 0.019881307 -0.23337633 -0.050143579 0.34316384 -409.54723 0 1347100 -409.54723 -409.54723 7.2466972e-06 -2.8879434e-05 1.4579357e-05 3.6040168e-05 -409.54723 0 1347200 -409.54723 -409.54723 2.5914873e-06 -5.4436835e-06 3.570866e-06 9.6472795e-06 -409.54723 0 1347300 -409.54723 -409.54723 -2.327194e-08 -4.85537e-08 -9.4779707e-09 -1.1784148e-08 -409.54723 0 1347396 -409.54723 -409.54723 1.1550285e-09 -1.0851677e-10 1.6177258e-09 1.9558765e-09 -409.54723 0 Loop time of 36.8996 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 = -409.545137361 -409.54722537 -409.54722537 Force two-norm initial, final = 0.886716 4.19163e-12 Force max component initial, final = 0.703584 1.66261e-12 Final line search alpha, max atom move = 1 1.66261e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.645 | 34.645 | 34.645 | 0.0 | 93.89 Neigh | 0.54388 | 0.54388 | 0.54388 | 0.0 | 1.47 Comm | 0.4996 | 0.4996 | 0.4996 | 0.0 | 1.35 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.00 Other | | 1.209 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347396 -409.44078 -409.44078 200.22384 -606.5163 221.45211 985.73572 -409.44078 0 1347400 -409.4426 -409.4426 179.00809 268.4348 -189.18215 457.77161 -409.4426 0 1347500 -409.44364 -409.44364 0.73076296 -10.129173 14.177993 -1.8565311 -409.44364 0 1347600 -409.44364 -409.44364 0.33351893 -2.0264297 3.1419134 -0.11492688 -409.44364 0 1347700 -409.44364 -409.44364 1.5176591 1.0842652 1.6069349 1.8617772 -409.44364 0 1347800 -409.44364 -409.44364 0.11285092 0.22215528 0.14220814 -0.025810652 -409.44364 0 1347900 -409.44364 -409.44364 -0.00084786796 0.00025894274 -0.0013880575 -0.0014144891 -409.44364 0 1348000 -409.44364 -409.44364 -0.00057548039 -0.0006196623 -0.0013518605 0.00024508163 -409.44364 0 1348100 -409.44364 -409.44364 -3.8616671e-06 3.3052493e-05 1.2665999e-05 -5.7303494e-05 -409.44364 0 1348187 -409.44364 -409.44364 -7.7361311e-09 -1.3663287e-08 2.3163598e-08 -3.2708704e-08 -409.44364 0 Loop time of 36.3245 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.440778168 -409.44363946 -409.44363946 Force two-norm initial, final = 1.03913 4.15105e-11 Force max component initial, final = 0.838165 2.78076e-11 Final line search alpha, max atom move = 1 2.78076e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.869 | 33.869 | 33.869 | 0.0 | 93.24 Neigh | 0.62271 | 0.62271 | 0.62271 | 0.0 | 1.71 Comm | 0.60897 | 0.60897 | 0.60897 | 0.0 | 1.68 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 1.221 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348187 -409.51793 -409.51793 -143.87499 11.237782 247.86681 -690.72958 -409.51793 0 1348200 -409.51902 -409.51902 -113.79509 -334.4604 -136.81991 129.89504 -409.51902 0 1348300 -409.51934 -409.51934 7.5514562 12.953762 1.3377955 8.3628113 -409.51934 0 1348400 -409.51935 -409.51935 -1.3062604 3.8560141 -6.5415728 -1.2332226 -409.51935 0 1348500 -409.51935 -409.51935 0.53822667 1.9931954 1.7829911 -2.1615065 -409.51935 0 1348600 -409.51935 -409.51935 -0.022341384 0.049224229 0.47055532 -0.58680371 -409.51935 0 1348700 -409.51935 -409.51935 -0.016889624 -0.011351423 -0.023285587 -0.016031862 -409.51935 0 1348800 -409.51935 -409.51935 0.0023056293 0.0026481896 0.0010901144 0.0031785839 -409.51935 0 1348900 -409.51935 -409.51935 6.49301e-07 2.8867698e-06 -6.0576545e-06 5.1187877e-06 -409.51935 0 1349000 -409.51935 -409.51935 -7.7909445e-08 -6.0775672e-08 -1.7834181e-07 5.3891454e-09 -409.51935 0 1349020 -409.51935 -409.51935 1.4560655e-08 1.2453389e-08 2.339468e-08 7.8338967e-09 -409.51935 0 Loop time of 38.4141 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 = -409.517928182 -409.519351608 -409.519351608 Force two-norm initial, final = 0.652825 2.71327e-11 Force max component initial, final = 0.587418 1.98908e-11 Final line search alpha, max atom move = 1 1.98908e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.54 | 35.54 | 35.54 | 0.0 | 92.52 Neigh | 0.847 | 0.847 | 0.847 | 0.0 | 2.20 Comm | 0.58827 | 0.58827 | 0.58827 | 0.0 | 1.53 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 1.436 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1349020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349020 -409.41574 -409.41574 196.4242 -643.99332 271.98104 961.28489 -409.41574 0 1349100 -409.41843 -409.41843 24.935029 25.485046 48.321076 0.99896364 -409.41843 0 1349200 -409.41845 -409.41845 1.0312732 2.2309249 0.8704657 -0.0075709187 -409.41845 0 1349300 -409.41845 -409.41845 1.9103573 1.73662 1.5416345 2.4528174 -409.41845 0 1349400 -409.41845 -409.41845 0.035723466 -0.15160086 -0.11642825 0.3751995 -409.41845 0 1349500 -409.41845 -409.41845 0.042320358 -0.11338051 -0.039467239 0.27980882 -409.41845 0 1349600 -409.41845 -409.41845 0.0086564659 0.0024757557 -0.02048584 0.043979482 -409.41845 0 1349700 -409.41845 -409.41845 0.0010800257 0.0028808985 -0.00074257065 0.0011017491 -409.41845 0 1349800 -409.41845 -409.41845 1.9389945e-08 -1.2288074e-07 2.1463385e-07 -3.3583283e-08 -409.41845 0 1349900 -409.41845 -409.41845 4.0807019e-09 -2.8067682e-09 6.1702563e-09 8.8786177e-09 -409.41845 0 1349902 -409.41845 -409.41845 1.3737608e-08 5.9061849e-08 3.2526212e-08 -5.0375237e-08 -409.41845 0 Loop time of 40.5981 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.415739691 -409.418454792 -409.418454792 Force two-norm initial, final = 1.04559 7.20709e-11 Force max component initial, final = 0.817408 5.02461e-11 Final line search alpha, max atom move = 1 5.02461e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.787 | 37.787 | 37.787 | 0.0 | 93.08 Neigh | 0.75744 | 0.75744 | 0.75744 | 0.0 | 1.87 Comm | 0.47773 | 0.47773 | 0.47773 | 0.0 | 1.18 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.038731 | 0.038731 | 0.038731 | 0.0 | 0.10 Other | | 1.537 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1349902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349902 -409.31505 -409.31505 195.04946 -628.45123 250.35258 963.24703 -409.31505 0 1350000 -409.31771 -409.31771 15.497241 32.1323 21.406683 -7.0472601 -409.31771 0 1350100 -409.31772 -409.31772 -0.25188067 -0.99973929 0.78446399 -0.54036671 -409.31772 0 1350200 -409.31772 -409.31772 -0.58237267 0.033551166 -1.9237544 0.14308524 -409.31772 0 1350300 -409.31772 -409.31772 -0.024978735 -0.016856915 -0.013561081 -0.04451821 -409.31772 0 1350400 -409.31772 -409.31772 -0.001688055 -0.017034879 0.024310326 -0.012339612 -409.31772 0 1350500 -409.31772 -409.31772 -1.2363583e-05 -0.0001664352 -0.00038826779 0.00051761225 -409.31772 0 1350600 -409.31772 -409.31772 -2.2131297e-05 0.00012525341 3.9860688e-05 -0.00023150799 -409.31772 0 1350602 -409.31772 -409.31772 -3.1448679e-05 -2.5009398e-05 -5.4687424e-05 -1.4649214e-05 -409.31772 0 Loop time of 32.4192 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 = -409.315045145 -409.317717966 -409.317717966 Force two-norm initial, final = 1.03622 7.91361e-08 Force max component initial, final = 0.819207 4.65101e-08 Final line search alpha, max atom move = 1 4.65101e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.063 | 30.063 | 30.063 | 0.0 | 92.73 Neigh | 0.63284 | 0.63284 | 0.63284 | 0.0 | 1.95 Comm | 0.33246 | 0.33246 | 0.33246 | 0.0 | 1.03 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.06 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.00 Other | | 1.368 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350602 -409.22226 -409.22226 182.20403 -569.27639 219.22149 896.66701 -409.22226 0 1350700 -409.2245 -409.2245 -5.7752839 -15.04009 2.2059899 -4.4917517 -409.2245 0 1350800 -409.22453 -409.22453 0.97602803 1.2085291 4.1667571 -2.447202 -409.22453 0 1350900 -409.22453 -409.22453 -0.086116358 -0.44008839 -0.12787678 0.30961609 -409.22453 0 1351000 -409.22453 -409.22453 0.019847504 0.11242535 -0.14348602 0.09060318 -409.22453 0 1351100 -409.22453 -409.22453 -0.007637557 -0.0031914626 0.0083876991 -0.028108908 -409.22453 0 1351200 -409.22453 -409.22453 -0.013933118 -0.014222614 -0.0049787671 -0.022597971 -409.22453 0 1351300 -409.22453 -409.22453 -0.023437231 -0.030596257 -0.02977305 -0.0099423853 -409.22453 0 1351400 -409.22453 -409.22453 -0.00025247419 -0.00034793835 -0.00026801874 -0.00014146547 -409.22453 0 1351500 -409.22453 -409.22453 2.4686953e-06 2.0039069e-06 9.3054737e-07 4.4716315e-06 -409.22453 0 1351600 -409.22453 -409.22453 -8.2940297e-09 5.305615e-09 -1.0599081e-08 -1.9588623e-08 -409.22453 0 1351700 -409.22453 -409.22453 1.2188713e-09 7.2048993e-10 -5.6188462e-11 2.9923125e-09 -409.22453 0 1351723 -409.22453 -409.22453 1.0416856e-09 5.17525e-11 1.3581797e-09 1.7151246e-09 -409.22453 0 Loop time of 51.0105 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.222256151 -409.224526095 -409.224526095 Force two-norm initial, final = 0.955152 3.07982e-12 Force max component initial, final = 0.762707 1.45871e-12 Final line search alpha, max atom move = 1 1.45871e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.878 | 47.878 | 47.878 | 0.0 | 93.86 Neigh | 0.5826 | 0.5826 | 0.5826 | 0.0 | 1.14 Comm | 0.69992 | 0.69992 | 0.69992 | 0.0 | 1.37 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0025597 | 0.0025597 | 0.0025597 | 0.0 | 0.01 Other | | 1.847 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351723 -409.14302 -409.14302 156.78999 -481.38826 180.35831 771.39992 -409.14302 0 1351800 -409.14464 -409.14464 14.132841 31.863096 -4.4613839 14.996812 -409.14464 0 1351900 -409.14467 -409.14467 0.27872654 1.0748918 0.37002845 -0.60874069 -409.14467 0 1352000 -409.14467 -409.14467 0.047016585 0.11524075 -0.020922244 0.046731253 -409.14467 0 1352100 -409.14467 -409.14467 0.0023297719 0.0023950729 0.0024368223 0.0021574203 -409.14467 0 1352200 -409.14467 -409.14467 1.1823723e-06 5.6527812e-06 3.4074776e-06 -5.5131419e-06 -409.14467 0 1352250 -409.14467 -409.14467 1.9898899e-08 6.6867032e-07 2.4622359e-07 -8.5519722e-07 -409.14467 0 Loop time of 24.3283 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.143015255 -409.144672327 -409.144672327 Force two-norm initial, final = 0.816629 1.39876e-09 Force max component initial, final = 0.656256 7.27473e-10 Final line search alpha, max atom move = 1 7.27473e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 93.00 Neigh | 0.5676 | 0.5676 | 0.5676 | 0.0 | 2.33 Comm | 0.25117 | 0.25117 | 0.25117 | 0.0 | 1.03 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.00 Other | | 0.8826 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352250 -409.08146 -409.08146 122.08901 -370.97394 135.3939 601.84706 -409.08146 0 1352300 -409.08243 -409.08243 30.785203 13.774229 1.0956955 77.485683 -409.08243 0 1352400 -409.08246 -409.08246 -1.2340843 -2.7640841 -0.71963017 -0.21853863 -409.08246 0 1352500 -409.08246 -409.08246 0.43025663 0.5436293 0.41126183 0.33587875 -409.08246 0 1352600 -409.08246 -409.08246 -0.0017449365 0.10567963 -0.051513173 -0.059401266 -409.08246 0 1352700 -409.08246 -409.08246 3.2700948e-06 -7.569513e-05 4.2601556e-06 8.1245259e-05 -409.08246 0 1352800 -409.08246 -409.08246 2.6436016e-09 -2.9861907e-09 4.4264202e-09 6.4905753e-09 -409.08246 0 1352864 -409.08246 -409.08246 6.2366002e-08 -3.5914471e-08 1.743985e-07 4.8613979e-08 -409.08246 0 Loop time of 28.1828 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 = -409.081455304 -409.082459793 -409.082459793 Force two-norm initial, final = 0.634307 1.58688e-10 Force max component initial, final = 0.512081 1.48391e-10 Final line search alpha, max atom move = 1 1.48391e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.004 | 26.004 | 26.004 | 0.0 | 92.27 Neigh | 0.61183 | 0.61183 | 0.61183 | 0.0 | 2.17 Comm | 0.33804 | 0.33804 | 0.33804 | 0.0 | 1.20 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.00 Other | | 1.227 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1352864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352864 -409.04039 -409.04039 82.058409 -244.79622 90.421357 400.55009 -409.04039 0 1352900 -409.04081 -409.04081 9.1738661 28.876672 5.1627706 -6.5178443 -409.04081 0 1353000 -409.04084 -409.04084 3.2862114 3.160964 4.9036055 1.7940647 -409.04084 0 1353100 -409.04084 -409.04084 1.1060615 -0.44641297 1.0284247 2.7361729 -409.04084 0 1353200 -409.04084 -409.04084 0.33049684 0.15673888 0.024690248 0.81006138 -409.04084 0 1353300 -409.04084 -409.04084 0.0079817034 0.04532862 -0.04018852 0.018805011 -409.04084 0 1353400 -409.04084 -409.04084 -0.001069381 -0.0016991151 -0.0026815408 0.0011725131 -409.04084 0 1353495 -409.04084 -409.04084 0.00058899519 0.00042778862 0.002125547 -0.00078635002 -409.04084 0 Loop time of 28.7737 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 = -409.040392918 -409.040844427 -409.040844427 Force two-norm initial, final = 0.421577 1.98118e-06 Force max component initial, final = 0.340845 1.80875e-06 Final line search alpha, max atom move = 1 1.80875e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.889 | 26.889 | 26.889 | 0.0 | 93.45 Neigh | 0.40885 | 0.40885 | 0.40885 | 0.0 | 1.42 Comm | 0.33372 | 0.33372 | 0.33372 | 0.0 | 1.16 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.08 Other | | 1.12 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353495 -409.02153 -409.02153 39.924447 -110.93091 42.218563 188.48569 -409.02153 0 1353500 -409.0216 -409.0216 -20.078379 -8.2544641 -30.577438 -21.403234 -409.0216 0 1353600 -409.02164 -409.02164 2.0710856 1.3111864 1.7865344 3.1155358 -409.02164 0 1353700 -409.02164 -409.02164 0.086623987 1.0758362 -0.38423802 -0.43172618 -409.02164 0 1353800 -409.02164 -409.02164 -0.18314463 -0.38409015 -0.068129181 -0.097214569 -409.02164 0 1353900 -409.02164 -409.02164 0.00065262256 -0.0044017323 0.0071168423 -0.0007572423 -409.02164 0 1354000 -409.02164 -409.02164 4.6732845e-06 -3.0615371e-06 -3.4104952e-06 2.0491886e-05 -409.02164 0 1354066 -409.02164 -409.02164 -3.883036e-08 8.4031536e-08 4.4126871e-08 -2.4464949e-07 -409.02164 0 Loop time of 26.1838 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 = -409.021534154 -409.021639408 -409.021639408 Force two-norm initial, final = 0.196851 2.34477e-10 Force max component initial, final = 0.160402 2.08193e-10 Final line search alpha, max atom move = 1 2.08193e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.599 | 24.599 | 24.599 | 0.0 | 93.95 Neigh | 0.368 | 0.368 | 0.368 | 0.0 | 1.41 Comm | 0.3066 | 0.3066 | 0.3066 | 0.0 | 1.17 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.00 Other | | 0.9089 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 1354066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354066 -409.0256 -409.0256 -7.4931565 25.024647 -8.2044152 -39.299701 -409.0256 0 1354100 -409.02561 -409.02561 -7.7365746 -6.7466657 -4.8255248 -11.637533 -409.02561 0 1354200 -409.02561 -409.02561 -2.253535 -3.281287 -1.2295384 -2.2497795 -409.02561 0 1354300 -409.02561 -409.02561 0.061029081 0.078034896 -1.4301528 1.5352051 -409.02561 0 1354400 -409.02561 -409.02561 -0.03196733 0.19394436 -0.092085035 -0.19776131 -409.02561 0 1354500 -409.02561 -409.02561 5.0067376e-05 -0.00040723894 0.0001871072 0.00037033387 -409.02561 0 1354600 -409.02561 -409.02561 5.3315305e-05 4.2295048e-05 6.2499236e-05 5.515163e-05 -409.02561 0 1354700 -409.02561 -409.02561 -2.4318273e-07 -5.6067472e-09 -3.5117498e-07 -3.7276648e-07 -409.02561 0 1354800 -409.02561 -409.02561 1.4599505e-08 3.9535373e-08 -1.948052e-09 6.2111945e-09 -409.02561 0 1354871 -409.02561 -409.02561 2.6384315e-09 2.0049863e-09 -2.4387479e-09 8.3490562e-09 -409.02561 0 Loop time of 36.3755 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 = -409.025596405 -409.025610726 -409.025610726 Force two-norm initial, final = 0.0449142 9.58489e-12 Force max component initial, final = 0.0334454 7.10537e-12 Final line search alpha, max atom move = 1 7.10537e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.533 | 34.533 | 34.533 | 0.0 | 94.93 Neigh | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.33 Comm | 0.47039 | 0.47039 | 0.47039 | 0.0 | 1.29 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.05 Other | | 1.233 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354871 -409.05239 -409.05239 -51.849555 159.27713 -57.085655 -257.74014 -409.05239 0 1354900 -409.05257 -409.05257 -29.301673 -39.267653 -22.130632 -26.506735 -409.05257 0 1355000 -409.05259 -409.05259 1.7185028 1.1748483 0.41734355 3.5633166 -409.05259 0 1355100 -409.05259 -409.05259 0.86303576 -0.45043091 -1.037433 4.0769711 -409.05259 0 1355200 -409.05259 -409.05259 0.13409949 0.88598064 0.12845447 -0.61213665 -409.05259 0 1355300 -409.05259 -409.05259 -0.12595527 -0.20675755 -0.10126515 -0.069843109 -409.05259 0 1355400 -409.05259 -409.05259 -0.00090108816 -0.0018075658 -0.0020885153 0.0011928166 -409.05259 0 1355500 -409.05259 -409.05259 -6.0885592e-06 -1.0238553e-05 -0.00025438758 0.00024636045 -409.05259 0 1355600 -409.05259 -409.05259 -6.7464366e-07 2.017282e-07 -2.2160577e-06 -9.601512e-09 -409.05259 0 1355700 -409.05259 -409.05259 -4.6189029e-08 -5.6575344e-08 -6.4022341e-08 -1.7969403e-08 -409.05259 0 1355717 -409.05259 -409.05259 2.1159341e-09 5.3146989e-09 2.8808555e-09 -1.8477523e-09 -409.05259 0 Loop time of 38.795 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.052391902 -409.05258702 -409.05258702 Force two-norm initial, final = 0.272079 7.97473e-12 Force max component initial, final = 0.219344 4.52245e-12 Final line search alpha, max atom move = 1 4.52245e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.288 | 36.288 | 36.288 | 0.0 | 93.54 Neigh | 0.35317 | 0.35317 | 0.35317 | 0.0 | 0.91 Comm | 0.62597 | 0.62597 | 0.62597 | 0.0 | 1.61 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.022543 | 0.022543 | 0.022543 | 0.0 | 0.06 Other | | 1.505 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355717 -409.10086 -409.10086 -92.787019 286.05263 -103.58289 -460.8308 -409.10086 0 1355800 -409.10145 -409.10145 17.305763 -28.374677 33.308468 46.983499 -409.10145 0 1355900 -409.10147 -409.10147 0.77539673 -0.11580736 0.45497754 1.98702 -409.10147 0 1356000 -409.10147 -409.10147 -0.41229974 -0.48303445 0.99608436 -1.7499491 -409.10147 0 1356100 -409.10147 -409.10147 -0.025021883 0.38393681 0.0027013751 -0.46170383 -409.10147 0 1356200 -409.10147 -409.10147 0.00062523094 -0.019277739 0.020315036 0.00083839524 -409.10147 0 1356236 -409.10147 -409.10147 0.00019640893 0.00089981115 -0.0015495961 0.0012390118 -409.10147 0 Loop time of 23.9931 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 = -409.100855745 -409.101467516 -409.101467516 Force two-norm initial, final = 0.486748 2.6699e-06 Force max component initial, final = 0.392161 1.31866e-06 Final line search alpha, max atom move = 1 1.31866e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 92.96 Neigh | 0.51548 | 0.51548 | 0.51548 | 0.0 | 2.15 Comm | 0.34032 | 0.34032 | 0.34032 | 0.0 | 1.42 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.09 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.00 Other | | 0.8109 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356236 -409.1689 -409.1689 -129.30995 399.56613 -144.63834 -642.85765 -409.1689 0 1356300 -409.17007 -409.17007 -15.990364 -25.606331 -17.321238 -5.0435232 -409.17007 0 1356400 -409.17009 -409.17009 -1.8605821 -0.67275462 -2.9074725 -2.0015192 -409.17009 0 1356500 -409.17009 -409.17009 0.37382804 0.47303338 0.76890297 -0.12045222 -409.17009 0 1356600 -409.17009 -409.17009 0.046799928 -0.43398023 -0.1018218 0.67620182 -409.17009 0 1356700 -409.17009 -409.17009 0.0032567898 0.0043542441 -0.0004567684 0.0058728938 -409.17009 0 1356800 -409.17009 -409.17009 -6.6203732e-05 -0.00010135466 6.8645619e-05 -0.00016590215 -409.17009 0 1356900 -409.17009 -409.17009 4.7427283e-06 1.6927254e-06 -1.8652427e-05 3.1187887e-05 -409.17009 0 1357000 -409.17009 -409.17009 1.4412038e-08 5.8687489e-08 1.1731427e-08 -2.7182803e-08 -409.17009 0 1357100 -409.17009 -409.17009 5.224088e-09 6.4927358e-09 -1.1705802e-09 1.0350108e-08 -409.17009 0 1357105 -409.17009 -409.17009 -1.0904167e-09 -1.1734837e-09 -1.0409022e-09 -1.0568641e-09 -409.17009 0 Loop time of 39.5281 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 = -409.168898062 -409.170089955 -409.170089955 Force two-norm initial, final = 0.678972 2.2783e-12 Force max component initial, final = 0.547018 9.98247e-13 Final line search alpha, max atom move = 1 9.98247e-13 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.982 | 36.982 | 36.982 | 0.0 | 93.56 Neigh | 0.45891 | 0.45891 | 0.45891 | 0.0 | 1.16 Comm | 0.5829 | 0.5829 | 0.5829 | 0.0 | 1.47 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.00 Other | | 1.501 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357105 -409.25325 -409.25325 -160.24708 496.5127 -187.22269 -790.03127 -409.25325 0 1357200 -409.25506 -409.25506 7.4254688 -5.8206723 7.5917152 20.505363 -409.25506 0 1357300 -409.25507 -409.25507 0.26313913 -2.413909 1.6985822 1.5047442 -409.25507 0 1357400 -409.25507 -409.25507 0.15992148 -0.78237523 -0.3280869 1.5902266 -409.25507 0 1357500 -409.25507 -409.25507 -0.037023069 -0.038164906 -0.049893226 -0.023011075 -409.25507 0 1357600 -409.25507 -409.25507 -0.0006818882 -0.018829309 0.0077820485 0.0090015963 -409.25507 0 1357700 -409.25507 -409.25507 -0.0027783518 -0.0028531791 -0.014157409 0.0086755326 -409.25507 0 1357800 -409.25507 -409.25507 0.00036681507 0.00059895287 -0.0015465661 0.0020480584 -409.25507 0 1357900 -409.25507 -409.25507 7.0616272e-08 1.3493256e-06 1.4613007e-06 -2.5987775e-06 -409.25507 0 1358000 -409.25507 -409.25507 8.9016714e-09 -1.9289874e-08 5.5465602e-08 -9.4707137e-09 -409.25507 0 1358012 -409.25507 -409.25507 1.1044671e-08 1.0044701e-08 9.561965e-09 1.3527347e-08 -409.25507 0 Loop time of 42.1025 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 = -409.25324539 -409.255070724 -409.255070724 Force two-norm initial, final = 0.838164 1.78434e-11 Force max component initial, final = 0.672171 1.15105e-11 Final line search alpha, max atom move = 1 1.15105e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.865 | 38.865 | 38.865 | 0.0 | 92.31 Neigh | 1.0858 | 1.0858 | 1.0858 | 0.0 | 2.58 Comm | 0.6711 | 0.6711 | 0.6711 | 0.0 | 1.59 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.01 Other | | 1.478 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358012 -409.34925 -409.34925 -179.46319 568.96558 -220.03971 -887.31545 -409.34925 0 1358100 -409.35158 -409.35158 -0.32138801 -18.421365 72.565854 -55.108653 -409.35158 0 1358200 -409.35161 -409.35161 -0.55394514 -0.21365163 -0.68745556 -0.76072822 -409.35161 0 1358300 -409.35161 -409.35161 -0.11586515 -0.079003078 -0.037747093 -0.23084529 -409.35161 0 1358400 -409.35161 -409.35161 0.0071497721 0.014963512 0.023933677 -0.017447873 -409.35161 0 1358500 -409.35161 -409.35161 8.6822399e-05 -5.0996996e-05 7.2750307e-05 0.00023871389 -409.35161 0 1358600 -409.35161 -409.35161 -1.6870098e-05 -2.1410809e-05 -1.7574818e-05 -1.1624668e-05 -409.35161 0 1358620 -409.35161 -409.35161 2.1339299e-06 2.3153044e-06 2.5958048e-06 1.4906804e-06 -409.35161 0 Loop time of 27.8433 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 = -409.34925387 -409.351609669 -409.351609669 Force two-norm initial, final = 0.94809 4.48463e-09 Force max component initial, final = 0.754834 2.2082e-09 Final line search alpha, max atom move = 1 2.2082e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.09 | 26.09 | 26.09 | 0.0 | 93.70 Neigh | 0.48286 | 0.48286 | 0.48286 | 0.0 | 1.73 Comm | 0.31162 | 0.31162 | 0.31162 | 0.0 | 1.12 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.9574 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358620 -409.45073 -409.45073 -187.44309 609.71416 -244.8671 -927.17634 -409.45073 0 1358700 -409.45331 -409.45331 95.432439 115.19899 104.81389 66.284437 -409.45331 0 1358800 -409.45336 -409.45336 1.6608854 5.3320606 2.2173613 -2.5667659 -409.45336 0 1358900 -409.45336 -409.45336 -0.21192948 -0.28508843 2.4243477 -2.7750477 -409.45336 0 1359000 -409.45336 -409.45336 -0.1052078 -0.10061257 -0.59843129 0.38342045 -409.45336 0 1359100 -409.45336 -409.45336 0.012749349 0.027875815 -0.010428074 0.020800305 -409.45336 0 1359200 -409.45336 -409.45336 -0.00020848225 -0.0003674367 -6.2921891e-05 -0.00019508816 -409.45336 0 1359300 -409.45336 -409.45336 2.4803658e-06 4.3983888e-06 1.8003382e-06 1.2423705e-06 -409.45336 0 1359400 -409.45336 -409.45336 8.7363823e-09 -4.025862e-08 1.0366984e-08 5.6100783e-08 -409.45336 0 1359500 -409.45336 -409.45336 -1.3052484e-08 4.2500198e-10 -5.9626436e-08 2.0043981e-08 -409.45336 0 1359581 -409.45336 -409.45336 9.4821112e-09 5.9591352e-09 2.5480503e-08 -2.9933048e-09 -409.45336 0 Loop time of 44.3058 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 = -409.450729151 -409.453361887 -409.453361887 Force two-norm initial, final = 1.00007 2.29525e-11 Force max component initial, final = 0.788619 2.16726e-11 Final line search alpha, max atom move = 1 2.16726e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.205 | 41.205 | 41.205 | 0.0 | 93.00 Neigh | 0.89024 | 0.89024 | 0.89024 | 0.0 | 2.01 Comm | 0.69518 | 0.69518 | 0.69518 | 0.0 | 1.57 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.018551 | 0.018551 | 0.018551 | 0.0 | 0.04 Other | | 1.496 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1359581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359581 -409.54987 -409.54987 -183.1029 612.58349 -263.19692 -898.69528 -409.54987 0 1359600 -409.552 -409.552 13.977173 -126.83666 26.322485 142.44569 -409.552 0 1359700 -409.55239 -409.55239 -3.7832737 1.6649162 -1.2227427 -11.791995 -409.55239 0 1359800 -409.55239 -409.55239 0.93574922 2.961292 -1.1042683 0.95022397 -409.55239 0 1359900 -409.55239 -409.55239 0.2122515 0.24342027 0.11126562 0.28206862 -409.55239 0 1360000 -409.55239 -409.55239 0.0052237563 0.0014981924 0.009559091 0.0046139854 -409.55239 0 1360100 -409.55239 -409.55239 0.00027767764 0.0025725972 -0.0020832411 0.00034367689 -409.55239 0 1360200 -409.55239 -409.55239 0.00011310073 7.6991276e-05 0.00021348363 4.8827279e-05 -409.55239 0 1360300 -409.55239 -409.55239 2.1926454e-06 2.1142102e-05 2.2845862e-05 -3.7410028e-05 -409.55239 0 1360400 -409.55239 -409.55239 -2.3871889e-08 -5.1186814e-08 -6.9291372e-09 -1.3499716e-08 -409.55239 0 1360442 -409.55239 -409.55239 -2.224438e-09 8.0648268e-09 9.6092817e-09 -2.4347423e-08 -409.55239 0 Loop time of 39.0331 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 = -409.549867251 -409.552393107 -409.552393107 Force two-norm initial, final = 0.98381 2.38118e-11 Force max component initial, final = 0.764269 2.07087e-11 Final line search alpha, max atom move = 1 2.07087e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.571 | 36.571 | 36.571 | 0.0 | 93.69 Neigh | 0.35624 | 0.35624 | 0.35624 | 0.0 | 0.91 Comm | 0.56849 | 0.56849 | 0.56849 | 0.0 | 1.46 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.06 Other | | 1.514 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 29 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360442 -409.6375 -409.6375 -159.64562 572.67522 -267.06744 -784.54463 -409.6375 0 1360500 -409.63941 -409.63941 -4.0541866 -21.560065 5.1660034 4.2315016 -409.63941 0 1360600 -409.63949 -409.63949 6.8396108 6.944891 2.9480144 10.625927 -409.63949 0 1360700 -409.63949 -409.63949 -0.61727177 3.4270636 -1.6680704 -3.6108085 -409.63949 0 1360800 -409.63949 -409.63949 -0.0056974062 -0.15865323 0.027036441 0.11452457 -409.63949 0 1360900 -409.63949 -409.63949 -0.036684183 -0.027439141 -0.016173141 -0.066440267 -409.63949 0 1360959 -409.63949 -409.63949 0.0032644598 -0.010549305 0.0054118196 0.014930865 -409.63949 0 Loop time of 24.0927 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 = -409.637499217 -409.639489006 -409.639489006 Force two-norm initial, final = 0.884372 1.62949e-05 Force max component initial, final = 0.66709 1.26973e-05 Final line search alpha, max atom move = 1 1.26973e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.035 | 22.035 | 22.035 | 0.0 | 91.46 Neigh | 0.86788 | 0.86788 | 0.86788 | 0.0 | 3.60 Comm | 0.25805 | 0.25805 | 0.25805 | 0.0 | 1.07 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.00 Other | | 0.9308 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1360959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360959 -409.70385 -409.70385 -125.07054 482.85642 -260.07226 -597.99576 -409.70385 0 1361000 -409.70493 -409.70493 9.1583977 1.9275361 22.580721 2.9669359 -409.70493 0 1361100 -409.70503 -409.70503 3.6440053 -1.596823 7.7296262 4.7992126 -409.70503 0 1361200 -409.70503 -409.70503 0.063406409 0.48705817 1.4185496 -1.7153886 -409.70503 0 1361300 -409.70503 -409.70503 -0.41954587 -0.36104093 -0.64583957 -0.2517571 -409.70503 0 1361400 -409.70503 -409.70503 -0.038882243 -0.088930275 0.12004202 -0.14775847 -409.70503 0 1361500 -409.70503 -409.70503 -0.00292037 -0.0044435291 -0.0016069271 -0.0027106537 -409.70503 0 1361600 -409.70503 -409.70503 -4.1713503e-05 -0.0001634429 -1.9628333e-05 5.7930727e-05 -409.70503 0 1361700 -409.70503 -409.70503 1.107503e-07 -8.1472537e-08 2.6922143e-07 1.44502e-07 -409.70503 0 1361800 -409.70503 -409.70503 -8.5662642e-09 -4.8327721e-09 -2.6619226e-08 5.7532058e-09 -409.70503 0 1361900 -409.70503 -409.70503 -2.1761145e-09 2.8598526e-09 -1.0200532e-08 8.1233597e-10 -409.70503 0 1361942 -409.70503 -409.70503 -5.5434561e-09 -3.5673395e-10 -1.1141951e-08 -5.1316838e-09 -409.70503 0 Loop time of 45.1876 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.703847931 -409.705029425 -409.705029425 Force two-norm initial, final = 0.709857 1.06968e-11 Force max component initial, final = 0.508402 9.47329e-12 Final line search alpha, max atom move = 1 9.47329e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.232 | 42.232 | 42.232 | 0.0 | 93.46 Neigh | 0.66248 | 0.66248 | 0.66248 | 0.0 | 1.47 Comm | 0.66613 | 0.66613 | 0.66613 | 0.0 | 1.47 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.059331 | 0.059331 | 0.059331 | 0.0 | 0.13 Other | | 1.567 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1361942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361942 -409.73991 -409.73991 -64.56413 362.53127 -236.06174 -320.16192 -409.73991 0 1362000 -409.74029 -409.74029 0.23182761 3.965013 3.4310534 -6.7005836 -409.74029 0 1362100 -409.7403 -409.7403 -2.8697541 -0.99995646 -9.5371604 1.9278547 -409.7403 0 1362200 -409.7403 -409.7403 0.26035619 0.41906674 -0.630923 0.99292484 -409.7403 0 1362300 -409.7403 -409.7403 0.036731364 0.18701634 -0.34783848 0.27101623 -409.7403 0 1362400 -409.7403 -409.7403 -0.00490043 0.0017551845 -0.0012316684 -0.015224806 -409.7403 0 1362500 -409.7403 -409.7403 2.6098162e-05 -4.1608437e-07 0.00010789136 -2.9180793e-05 -409.7403 0 1362600 -409.7403 -409.7403 1.2650716e-06 8.1778851e-07 1.6901777e-06 1.2872485e-06 -409.7403 0 1362629 -409.7403 -409.7403 -1.6105808e-07 7.5123695e-07 -1.7602666e-07 -1.0583845e-06 -409.7403 0 Loop time of 31.5707 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 = -409.739907149 -409.740298021 -409.740298021 Force two-norm initial, final = 0.466973 1.17844e-09 Force max component initial, final = 0.308185 8.99781e-10 Final line search alpha, max atom move = 1 8.99781e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.226 | 29.226 | 29.226 | 0.0 | 92.57 Neigh | 0.54132 | 0.54132 | 0.54132 | 0.0 | 1.71 Comm | 0.50819 | 0.50819 | 0.50819 | 0.0 | 1.61 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.06 Other | | 1.277 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1362629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362629 -409.73907 -409.73907 2.1392904 196.151 -195.4696 5.7364699 -409.73907 0 1362700 -409.73912 -409.73912 4.0414836 0.098931375 8.8460776 3.1794419 -409.73912 0 1362800 -409.73912 -409.73912 1.7241493 -2.6185204 6.5707723 1.2201959 -409.73912 0 1362900 -409.73912 -409.73912 0.19346485 -0.99089344 1.0746451 0.49664291 -409.73912 0 1363000 -409.73912 -409.73912 0.032975782 -0.092731683 0.1263393 0.065319732 -409.73912 0 1363100 -409.73912 -409.73912 0.0008199668 0.0035291042 0.0014167489 -0.0024859527 -409.73912 0 1363200 -409.73912 -409.73912 0.00021220008 0.00019943527 0.00029315062 0.00014401435 -409.73912 0 1363300 -409.73912 -409.73912 5.3016075e-07 1.4749843e-07 9.9575512e-06 -8.5145674e-06 -409.73912 0 1363400 -409.73912 -409.73912 6.0948074e-08 1.5628121e-07 -5.3495195e-07 5.6151496e-07 -409.73912 0 1363440 -409.73912 -409.73912 8.8584362e-09 4.1286222e-09 2.2502248e-08 -5.556103e-11 -409.73912 0 Loop time of 36.89 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 = -409.739074044 -409.73912251 -409.73912251 Force two-norm initial, final = 0.237106 3.82992e-11 Force max component initial, final = 0.166738 1.91301e-11 Final line search alpha, max atom move = 1 1.91301e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.031 | 35.031 | 35.031 | 0.0 | 94.96 Neigh | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.44 Comm | 0.42728 | 0.42728 | 0.42728 | 0.0 | 1.16 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.06 Other | | 1.247 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363440 -409.69894 -409.69894 77.28799 17.309605 -149.01744 363.5718 -409.69894 0 1363500 -409.69935 -409.69935 -7.8164169 -2.285366 -16.175793 -4.9880921 -409.69935 0 1363600 -409.69937 -409.69937 2.2153163 2.1669578 2.2378587 2.2411325 -409.69937 0 1363700 -409.69937 -409.69937 1.5698157 3.3226165 -1.012327 2.3991576 -409.69937 0 1363800 -409.69937 -409.69937 0.022207042 -0.096628783 0.24988576 -0.086635853 -409.69937 0 1363900 -409.69937 -409.69937 0.032439935 0.007868716 0.066766182 0.022684907 -409.69937 0 1364000 -409.69937 -409.69937 0.0070010271 0.006727326 0.012319633 0.0019561221 -409.69937 0 1364100 -409.69937 -409.69937 -0.0011646834 -0.00021065052 -0.0014373421 -0.0018460577 -409.69937 0 1364200 -409.69937 -409.69937 -0.00016089014 -9.9210597e-05 -8.8483408e-05 -0.00029497641 -409.69937 0 1364236 -409.69937 -409.69937 6.487881e-09 9.4783675e-07 4.6445092e-08 -9.7481819e-07 -409.69937 0 Loop time of 36.5027 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69893622 -409.699368331 -409.699368331 Force two-norm initial, final = 0.350821 1.16259e-09 Force max component initial, final = 0.309054 8.2859e-10 Final line search alpha, max atom move = 1 8.2859e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.135 | 34.135 | 34.135 | 0.0 | 93.51 Neigh | 0.48022 | 0.48022 | 0.48022 | 0.0 | 1.32 Comm | 0.56428 | 0.56428 | 0.56428 | 0.0 | 1.55 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.01 Other | | 1.321 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364236 -409.62209 -409.62209 143.0928 -168.31846 -100.86548 698.46234 -409.62209 0 1364300 -409.62355 -409.62355 6.0441261 -4.6297583 -7.4031534 30.16529 -409.62355 0 1364400 -409.62358 -409.62358 -3.2640373 -2.8529728 -3.9660624 -2.9730766 -409.62358 0 1364500 -409.62358 -409.62358 0.42776764 0.003943684 0.7685741 0.51078514 -409.62358 0 1364600 -409.62358 -409.62358 -0.73643012 -1.2619233 -0.46954895 -0.47781807 -409.62358 0 1364700 -409.62358 -409.62358 0.0038452004 0.065044545 0.047252725 -0.10076167 -409.62358 0 1364800 -409.62358 -409.62358 -0.0056571268 -0.0051766088 0.0088692525 -0.020664024 -409.62358 0 1364900 -409.62358 -409.62358 -0.0026452519 -0.0026397366 -0.0037840487 -0.0015119704 -409.62358 0 1365000 -409.62358 -409.62358 -1.0040282e-06 -8.4617521e-07 -1.1788089e-06 -9.8710053e-07 -409.62358 0 1365100 -409.62358 -409.62358 1.1261805e-08 -1.4734225e-08 3.5149602e-08 1.3370037e-08 -409.62358 0 1365200 -409.62358 -409.62358 6.9084827e-10 1.1665726e-09 1.0269685e-09 -1.2099622e-10 -409.62358 0 1365227 -409.62358 -409.62358 7.7443562e-10 -5.8122315e-10 1.3102251e-09 1.594305e-09 -409.62358 0 Loop time of 45.2461 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622086542 -409.623581015 -409.623581015 Force two-norm initial, final = 0.648323 2.64768e-12 Force max component initial, final = 0.593764 1.35515e-12 Final line search alpha, max atom move = 1 1.35515e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.249 | 42.249 | 42.249 | 0.0 | 93.38 Neigh | 0.49621 | 0.49621 | 0.49621 | 0.0 | 1.10 Comm | 0.70628 | 0.70628 | 0.70628 | 0.0 | 1.56 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.0022268 | 0.0022268 | 0.0022268 | 0.0 | 0.00 Other | | 1.792 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365227 -409.51527 -409.51527 202.98696 -331.64161 -51.980173 992.58267 -409.51527 0 1365300 -409.51813 -409.51813 1.4702021 15.099382 -3.5403241 -7.1484515 -409.51813 0 1365400 -409.51817 -409.51817 2.6697816 0.25019742 0.46868749 7.2904598 -409.51817 0 1365500 -409.51817 -409.51817 -0.23344744 -0.3471908 -0.12293518 -0.23021633 -409.51817 0 1365600 -409.51817 -409.51817 0.0018903372 -0.0071949741 -0.0016728388 0.014538824 -409.51817 0 1365700 -409.51817 -409.51817 0.00024994485 0.0016188965 -9.2222201e-05 -0.00077683973 -409.51817 0 1365733 -409.51817 -409.51817 -3.4375539e-06 1.0717264e-06 -1.1121644e-05 -2.6274437e-07 -409.51817 0 Loop time of 23.5648 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 = -409.515265481 -409.518167552 -409.518167552 Force two-norm initial, final = 0.933699 2.52907e-08 Force max component initial, final = 0.84389 9.4568e-09 Final line search alpha, max atom move = 1 9.4568e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 91.12 Neigh | 0.72663 | 0.72663 | 0.72663 | 0.0 | 3.08 Comm | 0.45492 | 0.45492 | 0.45492 | 0.0 | 1.93 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.9094 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1365733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365733 -409.38795 -409.38795 242.99209 -460.76653 -12.336934 1202.0797 -409.38795 0 1365800 -409.39201 -409.39201 -13.656267 6.9697134 -42.019622 -5.9188923 -409.39201 0 1365900 -409.3921 -409.3921 6.707794 4.7082083 5.7660197 9.649154 -409.3921 0 1366000 -409.3921 -409.3921 -0.72976704 -0.69476484 -1.4204545 -0.074081786 -409.3921 0 1366100 -409.3921 -409.3921 -1.645847 -1.6049846 -1.2525187 -2.0800378 -409.3921 0 1366200 -409.3921 -409.3921 9.8531557e-05 -0.0043276487 -0.0020903677 0.0067136111 -409.3921 0 1366300 -409.3921 -409.3921 0.00021080589 -0.0038279443 -0.00010873356 0.0045690955 -409.3921 0 1366400 -409.3921 -409.3921 1.7523479e-05 -0.00023893106 0.00010697283 0.00018452867 -409.3921 0 1366500 -409.3921 -409.3921 -3.6783798e-06 -6.3854572e-06 -1.1452584e-06 -3.5044239e-06 -409.3921 0 1366598 -409.3921 -409.3921 1.1115149e-08 2.1864111e-08 9.4313497e-10 1.0538201e-08 -409.3921 0 Loop time of 40.0325 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 = -409.387946713 -409.392100379 -409.392100379 Force two-norm initial, final = 1.14542 2.26088e-11 Force max component initial, final = 1.02217 1.86003e-11 Final line search alpha, max atom move = 1 1.86003e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.938 | 36.938 | 36.938 | 0.0 | 92.27 Neigh | 0.95024 | 0.95024 | 0.95024 | 0.0 | 2.37 Comm | 0.65315 | 0.65315 | 0.65315 | 0.0 | 1.63 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.022343 | 0.022343 | 0.022343 | 0.0 | 0.06 Other | | 1.469 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 82 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 : 1366598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366598 -409.2502 -409.2502 265.07074 -545.18028 19.152583 1321.2399 -409.2502 0 1366600 -409.25069 -409.25069 280.91069 482.86727 327.85622 32.008591 -409.25069 0 1366700 -409.25508 -409.25508 1.2152486 2.5778069 2.4436531 -1.3757141 -409.25508 0 1366800 -409.25509 -409.25509 2.9561407 0.065075288 5.3962351 3.4071117 -409.25509 0 1366900 -409.25509 -409.25509 0.93382842 0.60865276 0.60786414 1.5849684 -409.25509 0 1367000 -409.25509 -409.25509 -0.11905157 -0.12793028 -0.1173081 -0.11191634 -409.25509 0 1367095 -409.25509 -409.25509 -0.0076189707 -0.025374267 0.012198656 -0.0096813005 -409.25509 0 Loop time of 23.2168 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 = -409.250195391 -409.255088706 -409.255088706 Force two-norm initial, final = 1.27031 2.56605e-05 Force max component initial, final = 1.12372 2.15918e-05 Final line search alpha, max atom move = 1 2.15918e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.302 | 21.302 | 21.302 | 0.0 | 91.75 Neigh | 0.80389 | 0.80389 | 0.80389 | 0.0 | 3.46 Comm | 0.25877 | 0.25877 | 0.25877 | 0.0 | 1.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.041895 | 0.041895 | 0.041895 | 0.0 | 0.18 Other | | 0.8099 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1367095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367095 -409.11132 -409.11132 272.35966 -584.52784 41.231121 1360.3757 -409.11132 0 1367100 -409.11465 -409.11465 -128.55862 -20.301589 -248.80915 -116.56511 -409.11465 0 1367200 -409.11632 -409.11632 -6.5854278 -22.406053 -1.8015324 4.4513018 -409.11632 0 1367300 -409.11634 -409.11634 0.39330433 0.0019135198 -0.12360728 1.3016068 -409.11634 0 1367400 -409.11634 -409.11634 -0.19393536 0.49954484 -0.56445447 -0.51689646 -409.11634 0 1367500 -409.11634 -409.11634 0.00029004443 0.00052475467 -8.8792003e-06 0.00035425782 -409.11634 0 1367600 -409.11634 -409.11634 1.478265e-06 -2.1986002e-05 2.2106648e-05 4.3141482e-06 -409.11634 0 1367645 -409.11634 -409.11634 -6.3555665e-08 3.0125088e-07 -3.1458126e-08 -4.6045975e-07 -409.11634 0 Loop time of 25.5683 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 = -409.111319534 -409.116339259 -409.116339259 Force two-norm initial, final = 1.31462 5.50146e-10 Force max component initial, final = 1.15726 3.91641e-10 Final line search alpha, max atom move = 1 3.91641e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 91.92 Neigh | 0.72322 | 0.72322 | 0.72322 | 0.0 | 2.83 Comm | 0.40272 | 0.40272 | 0.40272 | 0.0 | 1.58 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.08 Other | | 0.9192 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1367645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367645 -408.97921 -408.97921 260.80023 -582.6845 51.337886 1313.7473 -408.97921 0 1367700 -408.98365 -408.98365 -123.80471 -193.89069 -106.03851 -71.484939 -408.98365 0 1367800 -408.98379 -408.98379 -1.5091552 0.21605315 -2.3256571 -2.4178616 -408.98379 0 1367900 -408.98379 -408.98379 -0.034241863 0.080589209 0.80616567 -0.98948047 -408.98379 0 1368000 -408.98379 -408.98379 0.45049678 0.46433517 0.33172044 0.55543473 -408.98379 0 1368100 -408.98379 -408.98379 0.082992508 -0.020063006 0.12414788 0.14489265 -408.98379 0 1368200 -408.98379 -408.98379 0.00040877904 0.0033687434 -0.00067734657 -0.0014650597 -408.98379 0 1368300 -408.98379 -408.98379 -1.433901e-05 -2.5300957e-05 2.3067688e-05 -4.078376e-05 -408.98379 0 1368400 -408.98379 -408.98379 1.0285122e-08 -1.1328615e-07 9.5345133e-08 4.8796386e-08 -408.98379 0 1368500 -408.98379 -408.98379 7.2017827e-09 1.1493639e-08 1.7366064e-08 -7.2543544e-09 -408.98379 0 1368600 -408.98379 -408.98379 -5.4634918e-09 7.6037491e-09 -1.0351833e-08 -1.3642392e-08 -408.98379 0 1368607 -408.98379 -408.98379 8.9545542e-09 1.193662e-09 8.2979979e-09 1.7372003e-08 -408.98379 0 Loop time of 44.3122 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.979213725 -408.983789122 -408.983789122 Force two-norm initial, final = 1.27522 1.69116e-11 Force max component initial, final = 1.11786 1.47794e-11 Final line search alpha, max atom move = 1 1.47794e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.348 | 41.348 | 41.348 | 0.0 | 93.31 Neigh | 0.78412 | 0.78412 | 0.78412 | 0.0 | 1.77 Comm | 0.44467 | 0.44467 | 0.44467 | 0.0 | 1.00 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.038851 | 0.038851 | 0.038851 | 0.0 | 0.09 Other | | 1.696 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368607 -408.86002 -408.86002 237.87467 -540.81803 54.481631 1199.9604 -408.86002 0 1368700 -408.86375 -408.86375 -23.04481 1.6998632 -46.613531 -24.220763 -408.86375 0 1368800 -408.86377 -408.86377 -1.3372034 -4.4293158 -2.9379029 3.3556085 -408.86377 0 1368900 -408.86377 -408.86377 -0.47301303 -0.15451178 -0.57137236 -0.69315495 -408.86377 0 1369000 -408.86377 -408.86377 0.0050328906 -0.027966775 0.082882555 -0.039817109 -408.86377 0 1369100 -408.86377 -408.86377 -3.4823147e-05 -6.6616282e-05 1.6939735e-05 -5.4792895e-05 -408.86377 0 1369200 -408.86377 -408.86377 4.0088732e-08 1.4481867e-08 2.1678271e-08 8.410606e-08 -408.86377 0 1369299 -408.86377 -408.86377 -1.0168633e-08 6.0648152e-10 -2.0587115e-08 -1.0525264e-08 -408.86377 0 Loop time of 31.822 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.860018386 -408.863765999 -408.863765999 Force two-norm initial, final = 1.16741 2.121e-11 Force max component initial, final = 1.02127 1.75236e-11 Final line search alpha, max atom move = 1 1.75236e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.451 | 29.451 | 29.451 | 0.0 | 92.55 Neigh | 0.67173 | 0.67173 | 0.67173 | 0.0 | 2.11 Comm | 0.46899 | 0.46899 | 0.46899 | 0.0 | 1.47 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.00 Other | | 1.228 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369299 -408.75835 -408.75835 205.41065 -469.75137 52.585445 1033.3979 -408.75835 0 1369300 -408.75859 -408.75859 -151.23725 -188.95462 -63.867774 -200.88935 -408.75859 0 1369400 -408.76108 -408.76108 -1.1321408 12.47737 7.7369508 -23.610743 -408.76108 0 1369500 -408.76109 -408.76109 1.5522238 1.1177737 1.6191065 1.9197912 -408.76109 0 1369600 -408.76109 -408.76109 0.57069872 0.73292493 0.62191551 0.35725572 -408.76109 0 1369700 -408.76109 -408.76109 0.050212673 -0.090602859 0.28662426 -0.045383386 -408.76109 0 1369800 -408.76109 -408.76109 -0.0021318147 -0.0081222004 -0.0087062813 0.010433038 -408.76109 0 1369900 -408.76109 -408.76109 0.00017844267 1.0012516e-05 0.00038677088 0.00013854463 -408.76109 0 1370000 -408.76109 -408.76109 -4.3758699e-07 -4.2042682e-07 -1.2672885e-06 3.749543e-07 -408.76109 0 1370100 -408.76109 -408.76109 2.8373239e-09 2.8912454e-08 1.5958413e-08 -3.6358895e-08 -408.76109 0 1370137 -408.76109 -408.76109 7.3582615e-08 5.0674281e-08 6.1389227e-08 1.0868434e-07 -408.76109 0 Loop time of 38.5988 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 = -408.758346402 -408.761087413 -408.761087413 Force two-norm initial, final = 1.00658 1.1647e-10 Force max component initial, final = 0.879704 9.25103e-11 Final line search alpha, max atom move = 1 9.25103e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.004 | 36.004 | 36.004 | 0.0 | 93.28 Neigh | 0.75883 | 0.75883 | 0.75883 | 0.0 | 1.97 Comm | 0.36333 | 0.36333 | 0.36333 | 0.0 | 0.94 Output | 0.016778 | 0.016778 | 0.016778 | 0.0 | 0.04 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.00 Other | | 1.454 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370137 -408.67749 -408.67749 163.63099 -378.86016 44.474044 825.27907 -408.67749 0 1370200 -408.67919 -408.67919 2.2766978 1.4793038 2.5763346 2.7744549 -408.67919 0 1370300 -408.67923 -408.67923 0.28291498 0.06650994 1.0846104 -0.30237537 -408.67923 0 1370400 -408.67923 -408.67923 0.55016019 -0.13763309 0.90457938 0.8835343 -408.67923 0 1370500 -408.67923 -408.67923 0.098312355 0.11874476 0.085719342 0.090472964 -408.67923 0 1370600 -408.67923 -408.67923 0.010562342 0.0081526813 0.011131524 0.012402821 -408.67923 0 1370700 -408.67923 -408.67923 1.3999579e-05 6.9436833e-05 -2.2974432e-05 -4.4636633e-06 -408.67923 0 1370800 -408.67923 -408.67923 5.7724848e-08 -3.9195113e-07 -3.1777077e-07 8.8289644e-07 -408.67923 0 1370900 -408.67923 -408.67923 8.190261e-09 -2.924159e-09 1.2246416e-08 1.5248526e-08 -408.67923 0 1370921 -408.67923 -408.67923 1.0583877e-08 1.0317373e-08 3.9873067e-09 1.7446951e-08 -408.67923 0 Loop time of 35.8077 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.677492161 -408.679232827 -408.679232827 Force two-norm initial, final = 0.805146 2.55855e-11 Force max component initial, final = 0.702671 1.48538e-11 Final line search alpha, max atom move = 1 1.48538e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.368 | 33.368 | 33.368 | 0.0 | 93.19 Neigh | 0.53939 | 0.53939 | 0.53939 | 0.0 | 1.51 Comm | 0.53821 | 0.53821 | 0.53821 | 0.0 | 1.50 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.06 Other | | 1.34 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370921 -408.61973 -408.61973 118.09675 -270.87317 34.148997 591.01441 -408.61973 0 1371000 -408.62061 -408.62061 2.7822308 -12.116998 3.6510868 16.812603 -408.62061 0 1371100 -408.62063 -408.62063 1.8285471 2.3138607 3.3119855 -0.14020493 -408.62063 0 1371200 -408.62063 -408.62063 0.038180941 0.0019001894 0.89998119 -0.78733856 -408.62063 0 1371300 -408.62063 -408.62063 -0.077157686 -0.083824886 -0.062962993 -0.08468518 -408.62063 0 1371400 -408.62063 -408.62063 -0.00012981844 7.3785389e-05 -0.0022404857 0.001777245 -408.62063 0 1371500 -408.62063 -408.62063 -1.8992774e-05 -4.4385439e-05 -5.4853188e-05 4.2260306e-05 -408.62063 0 1371600 -408.62063 -408.62063 1.654853e-08 2.5848848e-07 1.3779495e-07 -3.4663784e-07 -408.62063 0 1371700 -408.62063 -408.62063 -1.2323143e-09 -5.1660269e-11 -1.8085168e-09 -1.8367659e-09 -408.62063 0 1371711 -408.62063 -408.62063 1.6505848e-09 1.9293749e-09 2.8390964e-09 1.8328313e-10 -408.62063 0 Loop time of 36.1929 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.619734402 -408.620630032 -408.620630032 Force two-norm initial, final = 0.576607 4.24072e-12 Force max component initial, final = 0.503288 2.41784e-12 Final line search alpha, max atom move = 1 2.41784e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.929 | 33.929 | 33.929 | 0.0 | 93.74 Neigh | 0.57267 | 0.57267 | 0.57267 | 0.0 | 1.58 Comm | 0.32728 | 0.32728 | 0.32728 | 0.0 | 0.90 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.062891 | 0.062891 | 0.062891 | 0.0 | 0.17 Other | | 1.301 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71434 ave 71434 max 71434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71434 Ave neighs/atom = 615.81 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371711 -408.5865 -408.5865 68.345233 -155.64862 19.780429 340.90389 -408.5865 0 1371800 -408.58681 -408.58681 -2.9827554 -13.229115 0.1945951 4.0862539 -408.58681 0 1371900 -408.58681 -408.58681 0.11390977 -1.190517 -0.35198348 1.8842298 -408.58681 0 1372000 -408.58681 -408.58681 -0.0010050228 -0.071424659 0.072072912 -0.0036633217 -408.58681 0 1372100 -408.58681 -408.58681 -0.020830876 -0.045538565 0.0074223572 -0.024376421 -408.58681 0 1372200 -408.58681 -408.58681 -7.424361e-05 -6.4999193e-05 -6.8848265e-05 -8.8883373e-05 -408.58681 0 1372300 -408.58681 -408.58681 -8.8795891e-09 5.9556359e-08 -2.5269913e-08 -6.0925214e-08 -408.58681 0 1372315 -408.58681 -408.58681 7.9149435e-08 7.7113591e-08 8.6466206e-08 7.3868507e-08 -408.58681 0 Loop time of 27.7336 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.586502002 -408.586808539 -408.586808539 Force two-norm initial, final = 0.332682 1.19155e-10 Force max component initial, final = 0.290335 7.36429e-11 Final line search alpha, max atom move = 1 7.36429e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.946 | 25.946 | 25.946 | 0.0 | 93.55 Neigh | 0.3894 | 0.3894 | 0.3894 | 0.0 | 1.40 Comm | 0.44127 | 0.44127 | 0.44127 | 0.0 | 1.59 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.00 Other | | 0.9554 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372315 -408.5786 -408.5786 18.059059 -34.583498 6.0849983 82.675676 -408.5786 0 1372400 -408.57863 -408.57863 1.6043686 0.40703607 2.8630568 1.543013 -408.57863 0 1372500 -408.57863 -408.57863 1.0738043 1.3558545 2.420592 -0.55503364 -408.57863 0 1372600 -408.57863 -408.57863 0.96036932 0.52816855 2.5104706 -0.15753121 -408.57863 0 1372700 -408.57863 -408.57863 0.10278553 0.17867495 0.23706593 -0.1073843 -408.57863 0 1372800 -408.57863 -408.57863 0.015172241 0.045853218 0.032377986 -0.032714481 -408.57863 0 1372900 -408.57863 -408.57863 0.00030434732 0.00070172407 0.00076774815 -0.00055643027 -408.57863 0 1373000 -408.57863 -408.57863 6.489475e-05 8.0772846e-05 8.2235622e-05 3.1675783e-05 -408.57863 0 1373100 -408.57863 -408.57863 -6.2381808e-08 4.6247496e-07 4.4108077e-07 -1.0907011e-06 -408.57863 0 1373165 -408.57863 -408.57863 1.1450137e-08 4.6830947e-08 -7.6464836e-09 -4.8340516e-09 -408.57863 0 Loop time of 38.2796 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 = -408.578599923 -408.578629714 -408.578629714 Force two-norm initial, final = 0.0818257 5.38948e-11 Force max component initial, final = 0.0704164 3.9888e-11 Final line search alpha, max atom move = 1 3.9888e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.207 | 36.207 | 36.207 | 0.0 | 94.59 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.36 Comm | 0.62661 | 0.62661 | 0.62661 | 0.0 | 1.64 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.06 Other | | 1.285 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71374 ave 71374 max 71374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71374 Ave neighs/atom = 615.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373165 -408.59618 -408.59618 -34.665119 81.583579 -10.539534 -175.0394 -408.59618 0 1373200 -408.59627 -408.59627 10.048197 10.599957 8.4941715 11.050463 -408.59627 0 1373300 -408.59627 -408.59627 -4.7627062 -3.3798446 -5.9841917 -4.9240824 -408.59627 0 1373400 -408.59627 -408.59627 -0.88791939 0.20177675 0.39216479 -3.2576997 -408.59627 0 1373500 -408.59627 -408.59627 -0.8699746 0.13603296 -0.97205226 -1.7739045 -408.59627 0 1373600 -408.59627 -408.59627 -0.0064104011 0.033225571 -0.030729703 -0.021727071 -408.59627 0 1373700 -408.59627 -408.59627 0.0038908173 0.00061234427 -0.011363067 0.022423175 -408.59627 0 1373783 -408.59627 -408.59627 -5.2442651e-07 -6.3462744e-06 -2.1515487e-05 2.6288482e-05 -408.59627 0 Loop time of 28.1945 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 = -408.596181497 -408.596273736 -408.596273736 Force two-norm initial, final = 0.172246 6.67737e-08 Force max component initial, final = 0.149087 2.23911e-08 Final line search alpha, max atom move = 1 2.23911e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.46 | 26.46 | 26.46 | 0.0 | 93.85 Neigh | 0.36846 | 0.36846 | 0.36846 | 0.0 | 1.31 Comm | 0.33589 | 0.33589 | 0.33589 | 0.0 | 1.19 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 1.028 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1373783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373783 -408.63882 -408.63882 -81.680703 199.85676 -23.049278 -421.84959 -408.63882 0 1373800 -408.63922 -408.63922 7.7321382 25.455526 -84.708195 82.449084 -408.63922 0 1373900 -408.6393 -408.6393 -12.656277 -14.397971 -11.762221 -11.808637 -408.6393 0 1374000 -408.6393 -408.6393 -3.8472058 -5.4301926 -3.1493378 -2.9620872 -408.6393 0 1374100 -408.6393 -408.6393 -0.34055763 -0.17827023 1.3601556 -2.2035583 -408.6393 0 1374200 -408.6393 -408.6393 -0.52073393 -0.71967468 -0.32198216 -0.52054496 -408.6393 0 1374300 -408.6393 -408.6393 -0.18149875 -0.42895014 -0.10261954 -0.012926566 -408.6393 0 1374400 -408.6393 -408.6393 -0.063792134 -0.12430838 -0.053010994 -0.014057029 -408.6393 0 1374500 -408.6393 -408.6393 -0.15513949 -0.12941361 -0.15427698 -0.18172787 -408.6393 0 1374600 -408.6393 -408.6393 -4.3443762e-06 -4.2174889e-06 -4.5604309e-06 -4.2552087e-06 -408.6393 0 1374676 -408.6393 -408.6393 8.2871085e-09 8.9196153e-10 1.1615507e-08 1.2353857e-08 -408.6393 0 Loop time of 41.8927 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 = -408.63882349 -408.639302924 -408.639302924 Force two-norm initial, final = 0.414133 2.91383e-11 Force max component initial, final = 0.359291 1.05223e-11 Final line search alpha, max atom move = 1 1.05223e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.315 | 38.315 | 38.315 | 0.0 | 91.46 Neigh | 1.5102 | 1.5102 | 1.5102 | 0.0 | 3.61 Comm | 0.59286 | 0.59286 | 0.59286 | 0.0 | 1.42 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.00 Other | | 1.472 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71390 ave 71390 max 71390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71390 Ave neighs/atom = 615.431 Neighbor list builds = 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 : 1374676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374676 -408.7055 -408.7055 -128.33402 305.60119 -34.394789 -656.20846 -408.7055 0 1374700 -408.70651 -408.70651 1.3372949 -36.775768 13.761016 27.026637 -408.70651 0 1374800 -408.70664 -408.70664 13.192397 14.044416 27.71569 -2.1829152 -408.70664 0 1374900 -408.70665 -408.70665 -3.1578652 -4.1095431 -3.4135156 -1.9505369 -408.70665 0 1375000 -408.70665 -408.70665 -0.69231407 -0.3667856 0.70134581 -2.4115024 -408.70665 0 1375100 -408.70665 -408.70665 -0.11405528 0.27154883 -0.54360865 -0.070105999 -408.70665 0 1375200 -408.70665 -408.70665 -0.012534201 -0.0082144901 -0.022079592 -0.0073085216 -408.70665 0 1375277 -408.70665 -408.70665 0.017344781 0.011774527 -0.031252989 0.071512805 -408.70665 0 Loop time of 29.3061 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 = -408.705500116 -408.706651251 -408.706651251 Force two-norm initial, final = 0.641798 7.04675e-05 Force max component initial, final = 0.55885 6.09067e-05 Final line search alpha, max atom move = 1 6.09067e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.868 | 25.868 | 25.868 | 0.0 | 88.27 Neigh | 2.0298 | 2.0298 | 2.0298 | 0.0 | 6.93 Comm | 0.48745 | 0.48745 | 0.48745 | 0.0 | 1.66 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.00 Other | | 0.9188 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 Neighbor list builds = 178 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375277 -408.79445 -408.79445 -175.62372 393.56711 -46.51442 -873.92386 -408.79445 0 1375300 -408.79623 -408.79623 -107.45136 -129.78138 -97.617511 -94.955202 -408.79623 0 1375400 -408.79648 -408.79648 -0.96932102 4.001151 -5.3693737 -1.5397403 -408.79648 0 1375500 -408.79649 -408.79649 0.045056506 -0.92057319 0.70276853 0.35297419 -408.79649 0 1375600 -408.79649 -408.79649 0.38961467 0.16490091 0.56906885 0.43487425 -408.79649 0 1375700 -408.79649 -408.79649 0.024574867 -0.22970144 -0.0015550529 0.3049811 -408.79649 0 1375800 -408.79649 -408.79649 8.0884304e-05 -0.00019138204 -0.00020142735 0.00063546231 -408.79649 0 1375900 -408.79649 -408.79649 6.5729519e-05 0.00034814919 -0.00040670829 0.00025574765 -408.79649 0 1376000 -408.79649 -408.79649 -7.8607172e-06 -1.7277684e-05 2.023061e-06 -8.3275286e-06 -408.79649 0 1376099 -408.79649 -408.79649 -5.8081826e-08 -7.9166148e-08 -4.0769537e-08 -5.4309793e-08 -408.79649 0 Loop time of 37.7342 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 = -408.794448213 -408.79648858 -408.79648858 Force two-norm initial, final = 0.849602 1.04916e-10 Force max component initial, final = 0.74417 6.73899e-11 Final line search alpha, max atom move = 1 6.73899e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 92.74 Neigh | 0.71485 | 0.71485 | 0.71485 | 0.0 | 1.89 Comm | 0.62575 | 0.62575 | 0.62575 | 0.0 | 1.66 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.00 Other | | 1.396 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376099 -408.90307 -408.90307 -205.84629 478.04087 -49.235668 -1046.3441 -408.90307 0 1376100 -408.90333 -408.90333 144.86226 198.48215 61.810269 174.29438 -408.90333 0 1376200 -408.90602 -408.90602 -10.248363 -4.2007271 6.8138512 -33.358214 -408.90602 0 1376300 -408.90607 -408.90607 -7.7132863 -5.5923095 -9.5246029 -8.0229465 -408.90607 0 1376400 -408.90607 -408.90607 3.9373029 4.6184474 3.5099741 3.6834871 -408.90607 0 1376500 -408.90607 -408.90607 -0.020985171 0.12451229 -0.11240258 -0.07506522 -408.90607 0 1376600 -408.90607 -408.90607 -0.0074026667 -0.0048586144 -0.0062504551 -0.011098931 -408.90607 0 1376700 -408.90607 -408.90607 0.0012222391 0.0011157133 0.0016372459 0.0009137582 -408.90607 0 1376800 -408.90607 -408.90607 -2.9707308e-05 -9.7283705e-05 1.970746e-05 -1.1545679e-05 -408.90607 0 1376900 -408.90607 -408.90607 -1.846774e-08 -1.3945844e-08 -3.0406245e-08 -1.105113e-08 -408.90607 0 1376950 -408.90607 -408.90607 1.8991103e-08 4.078135e-08 5.4733928e-08 -3.8541969e-08 -408.90607 0 Loop time of 40.8552 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 = -408.903072064 -408.906073322 -408.906073322 Force two-norm initial, final = 1.01981 6.91522e-11 Force max component initial, final = 0.890838 4.65942e-11 Final line search alpha, max atom move = 1 4.65942e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.317 | 36.317 | 36.317 | 0.0 | 88.89 Neigh | 2.4086 | 2.4086 | 2.4086 | 0.0 | 5.90 Comm | 0.74011 | 0.74011 | 0.74011 | 0.0 | 1.81 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.018252 | 0.018252 | 0.018252 | 0.0 | 0.04 Other | | 1.37 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71494 ave 71494 max 71494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71494 Ave neighs/atom = 616.328 Neighbor list builds = 204 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376950 -409.02753 -409.02753 -237.39358 525.01792 -51.489872 -1185.7088 -409.02753 0 1377000 -409.03121 -409.03121 70.575585 140.74736 63.874973 7.104417 -409.03121 0 1377100 -409.03144 -409.03144 6.1603562 -9.8986059 1.8695849 26.51009 -409.03144 0 1377200 -409.03145 -409.03145 3.3781093 4.3899249 1.3943359 4.3500672 -409.03145 0 1377300 -409.03145 -409.03145 -3.7549402 -4.8458895 -7.5105031 1.091572 -409.03145 0 1377400 -409.03145 -409.03145 -0.016072483 0.17927507 -0.25898447 0.031491954 -409.03145 0 1377500 -409.03145 -409.03145 -0.1118916 -0.17506935 -0.090204366 -0.070401074 -409.03145 0 1377600 -409.03145 -409.03145 -0.0029211027 -0.0030601206 -0.0015919017 -0.0041112858 -409.03145 0 1377700 -409.03145 -409.03145 4.059105e-07 -4.8310956e-06 -4.3854593e-06 1.0434286e-05 -409.03145 0 1377800 -409.03145 -409.03145 -8.4762989e-09 4.3543543e-08 3.4232995e-09 -7.2395739e-08 -409.03145 0 1377818 -409.03145 -409.03145 -8.7583131e-10 9.6721402e-09 -4.0861164e-09 -8.2135177e-09 -409.03145 0 Loop time of 41.4716 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 = -409.027533989 -409.031453074 -409.031453074 Force two-norm initial, final = 1.14987 2.2271e-11 Force max component initial, final = 1.00929 8.22923e-12 Final line search alpha, max atom move = 1 8.22923e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.263 | 37.263 | 37.263 | 0.0 | 89.85 Neigh | 2.1208 | 2.1208 | 2.1208 | 0.0 | 5.11 Comm | 0.70282 | 0.70282 | 0.70282 | 0.0 | 1.69 Output | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.05 Modify | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.05 Other | | 1.342 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 185 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 : 1377818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377818 -409.16266 -409.16266 -253.56122 550.1865 -46.367296 -1264.5028 -409.16266 0 1377900 -409.16719 -409.16719 70.469438 46.454883 47.338134 117.6153 -409.16719 0 1378000 -409.16724 -409.16724 0.51338803 -1.6572723 0.2798668 2.9175696 -409.16724 0 1378100 -409.16724 -409.16724 -0.75613045 -1.528673 -1.1069077 0.36718932 -409.16724 0 1378200 -409.16724 -409.16724 0.11133514 -0.064671199 -0.067941634 0.46661824 -409.16724 0 1378279 -409.16724 -409.16724 -0.12456611 -0.039244317 -0.18218824 -0.15226579 -409.16724 0 Loop time of 21.6488 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.162664488 -409.167242549 -409.167242549 Force two-norm initial, final = 1.22342 0.000209926 Force max component initial, final = 1.07612 0.000155025 Final line search alpha, max atom move = 1 0.000155025 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.815 | 19.815 | 19.815 | 0.0 | 91.53 Neigh | 0.64853 | 0.64853 | 0.64853 | 0.0 | 3.00 Comm | 0.31165 | 0.31165 | 0.31165 | 0.0 | 1.44 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.10 Other | | 0.8524 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378279 -409.30166 -409.30166 -257.52074 537.89124 -32.430624 -1278.0228 -409.30166 0 1378300 -409.30568 -409.30568 117.27606 291.51573 -161.56402 221.87646 -409.30568 0 1378400 -409.30644 -409.30644 -1.1277027 57.99552 -42.134258 -19.244371 -409.30644 0 1378500 -409.30647 -409.30647 1.5397622 2.2220101 2.1818618 0.21541471 -409.30647 0 1378600 -409.30647 -409.30647 2.5971129 1.5388368 2.0346851 4.2178169 -409.30647 0 1378700 -409.30647 -409.30647 0.0045164463 0.024793616 0.006364275 -0.017608552 -409.30647 0 1378800 -409.30647 -409.30647 0.00066202312 0.00014319076 0.00077947434 0.0010634043 -409.30647 0 1378900 -409.30647 -409.30647 -4.5272897e-05 -3.6112109e-05 -0.0001169441 1.7237518e-05 -409.30647 0 1379000 -409.30647 -409.30647 1.1856035e-06 3.663245e-07 1.7580468e-06 1.4324391e-06 -409.30647 0 1379098 -409.30647 -409.30647 3.3773015e-09 -5.1991983e-09 5.1206025e-09 1.02105e-08 -409.30647 0 Loop time of 37.7237 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.301661739 -409.306470711 -409.306470711 Force two-norm initial, final = 1.231 1.30155e-11 Force max component initial, final = 1.08737 8.68891e-12 Final line search alpha, max atom move = 1 8.68891e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.738 | 34.738 | 34.738 | 0.0 | 92.09 Neigh | 1.0497 | 1.0497 | 1.0497 | 0.0 | 2.78 Comm | 0.61222 | 0.61222 | 0.61222 | 0.0 | 1.62 Output | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.06 Modify | 0.0018952 | 0.0018952 | 0.0018952 | 0.0 | 0.01 Other | | 1.301 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1379098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379098 -409.43619 -409.43619 -246.3672 487.27918 -7.8322005 -1218.5486 -409.43619 0 1379100 -409.43661 -409.43661 -301.34697 -478.63332 -337.37699 -88.030606 -409.43661 0 1379200 -409.44059 -409.44059 -7.2590343 -10.190651 -10.267965 -1.3184867 -409.44059 0 1379300 -409.44067 -409.44067 -0.81173573 -0.31149358 -2.1900336 0.066320021 -409.44067 0 1379400 -409.44067 -409.44067 0.83097931 2.2170781 0.18008533 0.095774519 -409.44067 0 1379500 -409.44067 -409.44067 -0.028760799 0.20740357 0.0031423435 -0.29682831 -409.44067 0 1379600 -409.44067 -409.44067 -0.0007213559 -0.0013107555 -0.00034172529 -0.00051158695 -409.44067 0 1379700 -409.44067 -409.44067 -1.4534586e-06 6.34008e-06 -1.4030936e-05 3.3304805e-06 -409.44067 0 1379800 -409.44067 -409.44067 1.3709763e-08 2.0411032e-08 9.7719503e-09 1.0946305e-08 -409.44067 0 1379834 -409.44067 -409.44067 2.3263628e-09 3.1306235e-09 6.6660801e-10 3.1818569e-09 -409.44067 0 Loop time of 34.2686 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 = -409.436191254 -409.440668847 -409.440668847 Force two-norm initial, final = 1.16606 1.58111e-11 Force max component initial, final = 1.03653 3.70049e-12 Final line search alpha, max atom move = 1 3.70049e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.301 | 31.301 | 31.301 | 0.0 | 91.34 Neigh | 1.0653 | 1.0653 | 1.0653 | 0.0 | 3.11 Comm | 0.62496 | 0.62496 | 0.62496 | 0.0 | 1.82 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.01 Other | | 1.275 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1379834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379834 -409.55674 -409.55674 -219.12344 395.89593 26.847403 -1080.1136 -409.55674 0 1379900 -409.56012 -409.56012 51.153632 14.455965 104.37875 34.626185 -409.56012 0 1380000 -409.56032 -409.56032 2.4506481 4.6855984 1.890586 0.77575989 -409.56032 0 1380100 -409.56032 -409.56032 -2.2835061 -1.6831548 -2.274441 -2.8929223 -409.56032 0 1380200 -409.56032 -409.56032 -0.42247388 -3.1093433 1.3798927 0.46202893 -409.56032 0 1380300 -409.56032 -409.56032 0.0099567846 0.015332319 0.0030459978 0.011492037 -409.56032 0 1380400 -409.56032 -409.56032 0.0063880893 0.0080737571 0.0026007078 0.0084898029 -409.56032 0 1380500 -409.56032 -409.56032 -0.00082262819 0.0082475758 -0.0076274845 -0.0030879759 -409.56032 0 1380600 -409.56032 -409.56032 1.2022211e-05 -0.00016470029 1.2576452e-05 0.00018819047 -409.56032 0 1380700 -409.56032 -409.56032 -1.187481e-08 1.2424577e-07 -1.0862129e-07 -5.1248908e-08 -409.56032 0 1380707 -409.56032 -409.56032 -1.9266089e-08 -2.1971671e-08 -2.3131256e-08 -1.2695339e-08 -409.56032 0 Loop time of 40.4772 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556743221 -409.560324851 -409.560324851 Force two-norm initial, final = 1.02364 3.84408e-11 Force max component initial, final = 0.918571 1.96691e-11 Final line search alpha, max atom move = 1 1.96691e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.431 | 37.431 | 37.431 | 0.0 | 92.47 Neigh | 0.93156 | 0.93156 | 0.93156 | 0.0 | 2.30 Comm | 0.75299 | 0.75299 | 0.75299 | 0.0 | 1.86 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.00 Other | | 1.36 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380707 -409.65353 -409.65353 -174.54057 263.73655 66.623836 -853.9821 -409.65353 0 1380800 -409.65576 -409.65576 13.524951 8.7790168 7.7079643 24.087873 -409.65576 0 1380900 -409.65582 -409.65582 0.49664661 4.2941379 7.3363239 -10.140522 -409.65582 0 1381000 -409.65582 -409.65582 -0.36448285 -1.3537886 1.2147865 -0.95444646 -409.65582 0 1381100 -409.65582 -409.65582 0.028672607 -0.26056675 0.24770538 0.098879187 -409.65582 0 1381200 -409.65582 -409.65582 -0.00069951754 -0.0018241913 0.0016484374 -0.0019227987 -409.65582 0 1381272 -409.65582 -409.65582 -0.0088450808 -0.0059937498 -0.008848197 -0.011693295 -409.65582 0 Loop time of 26.7207 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 = -409.653532964 -409.65582482 -409.65582482 Force two-norm initial, final = 0.799142 1.35792e-05 Force max component initial, final = 0.726123 9.94409e-06 Final line search alpha, max atom move = 1 9.94409e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.278 | 24.278 | 24.278 | 0.0 | 90.86 Neigh | 1.1537 | 1.1537 | 1.1537 | 0.0 | 4.32 Comm | 0.28682 | 0.28682 | 0.28682 | 0.0 | 1.07 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.08 Other | | 0.9799 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1381272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381272 -409.71791 -409.71791 -116.09956 100.75734 116.21488 -565.27091 -409.71791 0 1381300 -409.71882 -409.71882 9.5278678 -8.0680656 -10.994328 47.645997 -409.71882 0 1381400 -409.71892 -409.71892 -11.834687 -3.959639 -15.7566 -15.78782 -409.71892 0 1381500 -409.71893 -409.71893 -1.4863572 1.949101 -4.0386145 -2.3695582 -409.71893 0 1381600 -409.71893 -409.71893 1.6199909 2.8659572 -0.43548163 2.4294972 -409.71893 0 1381700 -409.71893 -409.71893 -0.53620478 -0.39779672 -0.49300141 -0.7178162 -409.71893 0 1381800 -409.71893 -409.71893 0.00048075781 0.0019857486 0.0034661169 -0.0040095921 -409.71893 0 1381900 -409.71893 -409.71893 0.00010386317 5.6119949e-05 -8.5482747e-05 0.00034095231 -409.71893 0 1382000 -409.71893 -409.71893 2.0421713e-07 1.2155352e-06 -7.6861596e-07 1.6573218e-07 -409.71893 0 1382100 -409.71893 -409.71893 -1.3284439e-08 -2.1125028e-08 -1.9021492e-08 2.9320163e-10 -409.71893 0 1382112 -409.71893 -409.71893 2.5245398e-09 1.6089353e-09 7.3283809e-09 -1.3636967e-09 -409.71893 0 Loop time of 39.5328 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 = -409.71791369 -409.71893298 -409.71893298 Force two-norm initial, final = 0.52339 7.36063e-12 Force max component initial, final = 0.480568 6.22949e-12 Final line search alpha, max atom move = 1 6.22949e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.02 | 36.02 | 36.02 | 0.0 | 91.11 Neigh | 1.5328 | 1.5328 | 1.5328 | 0.0 | 3.88 Comm | 0.46921 | 0.46921 | 0.46921 | 0.0 | 1.19 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.00 Other | | 1.509 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382112 -409.74432 -409.74432 -46.894765 -82.950172 166.78643 -224.52056 -409.74432 0 1382200 -409.74451 -409.74451 1.5038832 -0.29094584 3.4029206 1.3996749 -409.74451 0 1382300 -409.74452 -409.74452 -5.0407042 -5.9657067 -7.4014526 -1.7549531 -409.74452 0 1382400 -409.74452 -409.74452 -0.055918136 -0.080683871 0.0043352895 -0.091405826 -409.74452 0 1382500 -409.74452 -409.74452 0.001477862 -0.00012155543 0.0028300393 0.0017251021 -409.74452 0 1382569 -409.74452 -409.74452 0.0001522027 0.0002564164 0.00038742914 -0.00018723745 -409.74452 0 Loop time of 21.1152 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 = -409.744321453 -409.744516817 -409.744516817 Force two-norm initial, final = 0.257673 4.28658e-07 Force max component initial, final = 0.190859 3.29306e-07 Final line search alpha, max atom move = 1 3.29306e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.541 | 19.541 | 19.541 | 0.0 | 92.55 Neigh | 0.49047 | 0.49047 | 0.49047 | 0.0 | 2.32 Comm | 0.26413 | 0.26413 | 0.26413 | 0.0 | 1.25 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.00 Other | | 0.818 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382569 -409.73167 -409.73167 23.023013 -263.64343 212.82291 119.88956 -409.73167 0 1382600 -409.73176 -409.73176 2.2673295 1.0725199 3.8921773 1.8372914 -409.73176 0 1382700 -409.73177 -409.73177 -0.34824596 0.51076314 -0.86938192 -0.68611909 -409.73177 0 1382800 -409.73177 -409.73177 -0.55690313 -0.15843084 -0.71780494 -0.79447361 -409.73177 0 1382900 -409.73177 -409.73177 -0.56175462 -0.25577185 -0.56793602 -0.86155598 -409.73177 0 1383000 -409.73177 -409.73177 0.091051228 -0.2858339 0.15453935 0.40444824 -409.73177 0 1383100 -409.73177 -409.73177 0.01003661 -0.048497479 0.06122492 0.017382389 -409.73177 0 1383200 -409.73177 -409.73177 0.018113377 0.090695722 0.058272548 -0.094628139 -409.73177 0 1383300 -409.73177 -409.73177 0.0028842959 0.0046581958 0.0043811858 -0.00038649394 -409.73177 0 1383400 -409.73177 -409.73177 1.7868284e-05 7.3327916e-06 -1.4789353e-06 4.7750996e-05 -409.73177 0 1383500 -409.73177 -409.73177 5.4545792e-08 4.5275454e-07 -2.7623838e-07 -1.2878783e-08 -409.73177 0 1383600 -409.73177 -409.73177 2.6093068e-08 5.6933221e-08 4.7202064e-08 -2.5856082e-08 -409.73177 0 1383612 -409.73177 -409.73177 7.6865878e-09 -2.4005113e-10 9.9759681e-09 1.3323846e-08 -409.73177 0 Loop time of 47.1451 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.73166553 -409.73176671 -409.73176671 Force two-norm initial, final = 0.308595 1.59148e-11 Force max component initial, final = 0.224108 1.13256e-11 Final line search alpha, max atom move = 1 1.13256e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.746 | 44.746 | 44.746 | 0.0 | 94.91 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.25 Comm | 0.5608 | 0.5608 | 0.5608 | 0.0 | 1.19 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.01 Other | | 1.718 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383612 -409.68377 -409.68377 85.44681 -427.51639 247.55064 436.30617 -409.68377 0 1383700 -409.68442 -409.68442 0.52745131 -5.4202516 12.068708 -5.0661029 -409.68442 0 1383800 -409.68443 -409.68443 1.4921715 0.43711099 4.0053235 0.034079987 -409.68443 0 1383900 -409.68443 -409.68443 -2.8810089 0.56092637 -4.4813313 -4.7226216 -409.68443 0 1384000 -409.68443 -409.68443 -0.039194131 -0.20827716 0.53118136 -0.44048658 -409.68443 0 1384100 -409.68443 -409.68443 0.0020010707 0.0026691944 0.0020573782 0.0012766394 -409.68443 0 1384200 -409.68443 -409.68443 2.8535378e-05 1.3921531e-05 -0.00011688625 0.00018857085 -409.68443 0 1384279 -409.68443 -409.68443 -7.6244943e-05 -8.3078082e-05 -0.00010166287 -4.3993874e-05 -409.68443 0 Loop time of 31.0365 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 = -409.683770935 -409.684432729 -409.684432729 Force two-norm initial, final = 0.574298 1.18068e-07 Force max component initial, final = 0.370886 8.64117e-08 Final line search alpha, max atom move = 1 8.64117e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.825 | 28.825 | 28.825 | 0.0 | 92.87 Neigh | 0.71471 | 0.71471 | 0.71471 | 0.0 | 2.30 Comm | 0.39861 | 0.39861 | 0.39861 | 0.0 | 1.28 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.042295 | 0.042295 | 0.042295 | 0.0 | 0.14 Other | | 1.056 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384279 -409.60833 -409.60833 144.48512 -541.4965 273.71216 701.23971 -409.60833 0 1384300 -409.60969 -409.60969 28.951319 41.638144 48.454097 -3.238283 -409.60969 0 1384400 -409.60987 -409.60987 -0.88744923 -1.996245 -0.049837901 -0.61626482 -409.60987 0 1384500 -409.60987 -409.60987 -0.040183673 -0.086598085 -0.1418474 0.10789446 -409.60987 0 1384600 -409.60987 -409.60987 -0.010289262 0.030944011 0.038081421 -0.099893218 -409.60987 0 1384700 -409.60987 -409.60987 -0.060217329 0.008799603 -0.082412917 -0.10703867 -409.60987 0 1384782 -409.60987 -409.60987 -6.5282162e-06 -0.00014377577 -2.9515678e-05 0.0001537068 -409.60987 0 Loop time of 23.5895 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 = -409.608326277 -409.609870761 -409.609870761 Force two-norm initial, final = 0.812605 2.08547e-07 Force max component initial, final = 0.596135 1.30652e-07 Final line search alpha, max atom move = 1 1.30652e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.369 | 21.369 | 21.369 | 0.0 | 90.59 Neigh | 0.95954 | 0.95954 | 0.95954 | 0.0 | 4.07 Comm | 0.55021 | 0.55021 | 0.55021 | 0.0 | 2.33 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.00 Other | | 0.7095 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384782 -409.515 -409.515 174.94411 -621.92908 278.20472 868.55667 -409.515 0 1384800 -409.51696 -409.51696 -18.726296 -16.070597 -12.259355 -27.848937 -409.51696 0 1384900 -409.51731 -409.51731 8.8165169 -6.5218692 7.8073998 25.16402 -409.51731 0 1385000 -409.51731 -409.51731 1.4657659 1.148262 2.8918438 0.35719191 -409.51731 0 1385100 -409.51731 -409.51731 -0.31326733 -0.85880875 -0.10294243 0.021949177 -409.51731 0 1385200 -409.51731 -409.51731 0.17482444 -0.033875867 0.37324859 0.18510059 -409.51731 0 1385300 -409.51731 -409.51731 0.0061998204 0.011610368 0.0039147461 0.0030743469 -409.51731 0 1385400 -409.51731 -409.51731 1.0501716e-05 5.5493201e-06 1.6458428e-05 9.4974017e-06 -409.51731 0 1385500 -409.51731 -409.51731 5.4488525e-08 1.5777656e-07 1.3221021e-08 -7.5320088e-09 -409.51731 0 1385501 -409.51731 -409.51731 -4.3271002e-06 -4.0844992e-06 -4.5442007e-06 -4.3526008e-06 -409.51731 0 Loop time of 32.9506 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 = -409.515000169 -409.517308187 -409.517308187 Force two-norm initial, final = 0.969995 6.41076e-09 Force max component initial, final = 0.738457 3.86338e-09 Final line search alpha, max atom move = 1 3.86338e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.667 | 30.667 | 30.667 | 0.0 | 93.07 Neigh | 0.59438 | 0.59438 | 0.59438 | 0.0 | 1.80 Comm | 0.50447 | 0.50447 | 0.50447 | 0.0 | 1.53 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.021961 | 0.021961 | 0.021961 | 0.0 | 0.07 Other | | 1.163 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1385501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385501 -409.59134 -409.59134 -140.73783 13.8673 243.26678 -679.34757 -409.59134 0 1385600 -409.59275 -409.59275 -0.04112356 9.2538563 -4.3134457 -5.0637813 -409.59275 0 1385700 -409.59275 -409.59275 -0.29324985 -0.16186399 -0.50411997 -0.21376558 -409.59275 0 1385800 -409.59275 -409.59275 -0.13733223 -0.30106492 0.034776505 -0.14570827 -409.59275 0 1385900 -409.59275 -409.59275 -0.017290273 -0.19982531 0.10678897 0.041165526 -409.59275 0 1385996 -409.59275 -409.59275 -0.00022746671 -0.00027654591 -3.667504e-05 -0.00036917918 -409.59275 0 Loop time of 23.1123 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 = -409.591344286 -409.592750581 -409.592750581 Force two-norm initial, final = 0.64242 6.53154e-07 Force max component initial, final = 0.57767 3.1396e-07 Final line search alpha, max atom move = 1 3.1396e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 92.51 Neigh | 0.60428 | 0.60428 | 0.60428 | 0.0 | 2.61 Comm | 0.31056 | 0.31056 | 0.31056 | 0.0 | 1.34 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.09 Other | | 0.7939 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385996 -409.49858 -409.49858 176.6709 -659.64622 325.23259 864.42635 -409.49858 0 1386000 -409.50004 -409.50004 102.14653 57.53677 -235.63444 484.53727 -409.50004 0 1386100 -409.50083 -409.50083 37.561893 45.388513 12.399765 54.897402 -409.50083 0 1386200 -409.50085 -409.50085 -4.8261019 2.1924385 -0.37859521 -16.292149 -409.50085 0 1386300 -409.50086 -409.50086 -2.3174227 -6.4046214 3.4797448 -4.0273916 -409.50086 0 1386400 -409.50086 -409.50086 0.1487497 0.71010386 0.094292953 -0.35814772 -409.50086 0 1386500 -409.50086 -409.50086 0.13814431 0.078502802 0.20793605 0.12799407 -409.50086 0 1386600 -409.50086 -409.50086 0.14453539 0.29644245 0.052169231 0.084994499 -409.50086 0 1386700 -409.50086 -409.50086 -0.00078588321 -0.0083701245 0.01167114 -0.0056586653 -409.50086 0 1386709 -409.50086 -409.50086 3.1574231e-05 -0.00094373088 0.00023448845 0.00080396513 -409.50086 0 Loop time of 33.7214 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.498583326 -409.500858737 -409.500858737 Force two-norm initial, final = 0.995026 2.09673e-06 Force max component initial, final = 0.734963 8.02771e-07 Final line search alpha, max atom move = 1 8.02771e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.007 | 31.007 | 31.007 | 0.0 | 91.95 Neigh | 1.3337 | 1.3337 | 1.3337 | 0.0 | 3.96 Comm | 0.38564 | 0.38564 | 0.38564 | 0.0 | 1.14 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.9929 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1386709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386709 -409.40476 -409.40476 180.60429 -643.82664 298.16698 887.47253 -409.40476 0 1386800 -409.40708 -409.40708 6.7877314 7.2880212 8.8078799 4.267293 -409.40708 0 1386900 -409.40709 -409.40709 0.021902657 -0.013178441 -0.37862312 0.45750953 -409.40709 0 1387000 -409.40709 -409.40709 -0.049953954 0.11579885 -0.20182913 -0.06383158 -409.40709 0 1387100 -409.40709 -409.40709 -0.00016107416 -0.011695483 0.020033013 -0.0088207526 -409.40709 0 1387200 -409.40709 -409.40709 0.00026506741 0.00024328572 0.00029889405 0.00025302245 -409.40709 0 1387300 -409.40709 -409.40709 -4.491331e-06 -1.1156534e-05 -1.109255e-05 8.7750908e-06 -409.40709 0 1387349 -409.40709 -409.40709 -1.744406e-06 -1.6205882e-05 -1.7899458e-05 2.8872123e-05 -409.40709 0 Loop time of 29.6999 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.40475646 -409.407088563 -409.407088563 Force two-norm initial, final = 0.997484 3.20759e-08 Force max component initial, final = 0.754665 2.45481e-08 Final line search alpha, max atom move = 1 2.45481e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.372 | 27.372 | 27.372 | 0.0 | 92.16 Neigh | 0.62353 | 0.62353 | 0.62353 | 0.0 | 2.10 Comm | 0.54667 | 0.54667 | 0.54667 | 0.0 | 1.84 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0018766 | 0.0018766 | 0.0018766 | 0.0 | 0.01 Other | | 1.155 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1387349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387349 -409.3171 -409.3171 171.17075 -583.5397 259.72383 837.32812 -409.3171 0 1387400 -409.31906 -409.31906 -8.526934 16.351936 -25.867888 -16.06485 -409.31906 0 1387500 -409.31913 -409.31913 0.12677969 -1.6192566 -4.1737699 6.1733656 -409.31913 0 1387600 -409.31913 -409.31913 0.19856407 -1.2134383 1.70349 0.10564054 -409.31913 0 1387700 -409.31913 -409.31913 0.15248634 0.15902331 0.28013791 0.018297788 -409.31913 0 1387800 -409.31913 -409.31913 0.0062092929 0.14002805 -0.14036009 0.018959922 -409.31913 0 1387900 -409.31913 -409.31913 -0.00019041084 0.0012539004 0.0025768492 -0.0044019822 -409.31913 0 1388000 -409.31913 -409.31913 0.00010013807 -0.00031799716 0.00020050874 0.00041790262 -409.31913 0 1388064 -409.31913 -409.31913 1.2280003e-06 4.3088583e-05 5.0692267e-05 -9.0096849e-05 -409.31913 0 Loop time of 32.8656 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.317101622 -409.319132003 -409.319132003 Force two-norm initial, final = 0.925356 1.67755e-07 Force max component initial, final = 0.71213 7.66162e-08 Final line search alpha, max atom move = 1 7.66162e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.6 | 30.6 | 30.6 | 0.0 | 93.11 Neigh | 0.50848 | 0.50848 | 0.50848 | 0.0 | 1.55 Comm | 0.53172 | 0.53172 | 0.53172 | 0.0 | 1.62 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0017838 | 0.0017838 | 0.0017838 | 0.0 | 0.01 Other | | 1.224 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388064 -409.24161 -409.24161 148.98322 -493.26496 213.77368 726.44095 -409.24161 0 1388100 -409.24303 -409.24303 -38.673391 -14.581066 -63.433955 -38.005152 -409.24303 0 1388200 -409.24311 -409.24311 0.96429781 5.501721 -3.6220541 1.0132266 -409.24311 0 1388300 -409.24311 -409.24311 2.8426649 0.20984346 -4.630487 12.948638 -409.24311 0 1388400 -409.24312 -409.24312 0.52815654 -0.15383278 0.92692663 0.81137578 -409.24312 0 1388500 -409.24312 -409.24312 -0.049578235 -0.13447068 -0.027956791 0.013692763 -409.24312 0 1388600 -409.24312 -409.24312 -0.0030365096 -0.00021152026 -0.0050686662 -0.0038293422 -409.24312 0 1388700 -409.24312 -409.24312 -1.0908403e-05 0.00028428326 1.0720472e-05 -0.00032772895 -409.24312 0 1388800 -409.24312 -409.24312 -2.2177599e-07 2.5153942e-07 -6.5297042e-07 -2.6389696e-07 -409.24312 0 1388830 -409.24312 -409.24312 -2.8796712e-07 1.3360134e-06 1.2774136e-06 -3.4773284e-06 -409.24312 0 Loop time of 35.3279 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 = -409.241609827 -409.243115351 -409.243115351 Force two-norm initial, final = 0.794494 3.43095e-09 Force max component initial, final = 0.617911 2.95752e-09 Final line search alpha, max atom move = 1 2.95752e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.786 | 32.786 | 32.786 | 0.0 | 92.80 Neigh | 0.49799 | 0.49799 | 0.49799 | 0.0 | 1.41 Comm | 0.69027 | 0.69027 | 0.69027 | 0.0 | 1.95 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.06 Other | | 1.331 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1388830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388830 -409.18271 -409.18271 117.37543 -378.64936 160.00601 570.76964 -409.18271 0 1388900 -409.18362 -409.18362 -23.451729 -15.819678 9.3290113 -63.86452 -409.18362 0 1389000 -409.18363 -409.18363 -4.3527779 -7.1448962 -4.8873564 -1.0260811 -409.18363 0 1389100 -409.18363 -409.18363 -0.014813319 0.055504453 -0.031275752 -0.068668657 -409.18363 0 1389200 -409.18363 -409.18363 -0.00066016265 0.0016357902 -0.0026509003 -0.00096537778 -409.18363 0 1389219 -409.18363 -409.18363 0.022568105 0.032318454 0.0038080235 0.031577837 -409.18363 0 Loop time of 18.2869 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.182707461 -409.183627219 -409.183627219 Force two-norm initial, final = 0.618625 3.87543e-05 Force max component initial, final = 0.485558 2.75007e-05 Final line search alpha, max atom move = 1 2.75007e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 90.69 Neigh | 0.5274 | 0.5274 | 0.5274 | 0.0 | 2.88 Comm | 0.28864 | 0.28864 | 0.28864 | 0.0 | 1.58 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.058184 | 0.058184 | 0.058184 | 0.0 | 0.32 Other | | 0.8282 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1389219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389219 -409.14343 -409.14343 77.806075 -249.88683 103.8712 379.43386 -409.14343 0 1389300 -409.14384 -409.14384 -6.7258657 4.8057314 -9.2503106 -15.733018 -409.14384 0 1389400 -409.14384 -409.14384 -0.1632337 -0.080194742 -1.1262884 0.71678205 -409.14384 0 1389500 -409.14385 -409.14385 -0.60009772 -0.24241374 -1.4865519 -0.071327475 -409.14385 0 1389600 -409.14385 -409.14385 -0.0096811009 0.0052674357 -0.02148093 -0.012829809 -409.14385 0 1389700 -409.14385 -409.14385 -0.0015880723 0.00086043304 -0.003947594 -0.0016770561 -409.14385 0 1389800 -409.14385 -409.14385 -0.00010755548 0.00025220383 -0.00035565519 -0.00021921509 -409.14385 0 1389900 -409.14385 -409.14385 -9.0612398e-05 -5.7369862e-05 -0.00015234092 -6.2126415e-05 -409.14385 0 1390000 -409.14385 -409.14385 5.1930129e-09 1.4507185e-07 -1.3571371e-07 6.2209024e-09 -409.14385 0 1390064 -409.14385 -409.14385 -1.7056916e-09 6.3196584e-09 -5.3156639e-09 -6.1210694e-09 -409.14385 0 Loop time of 38.7094 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 = -409.143431797 -409.143845264 -409.143845264 Force two-norm initial, final = 0.410242 1.19232e-11 Force max component initial, final = 0.32282 5.37764e-12 Final line search alpha, max atom move = 1 5.37764e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.285 | 36.285 | 36.285 | 0.0 | 93.74 Neigh | 0.50736 | 0.50736 | 0.50736 | 0.0 | 1.31 Comm | 0.51677 | 0.51677 | 0.51677 | 0.0 | 1.34 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.06 Other | | 1.377 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1390064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390064 -409.12562 -409.12562 37.710661 -111.42957 47.541236 177.02032 -409.12562 0 1390100 -409.1257 -409.1257 -18.3057 -19.101682 -16.833466 -18.981951 -409.1257 0 1390200 -409.12571 -409.12571 -0.51480055 -0.93143391 0.10008144 -0.71304919 -409.12571 0 1390300 -409.12571 -409.12571 0.023524943 0.25006798 -0.60370664 0.42421349 -409.12571 0 1390400 -409.12571 -409.12571 -0.0038054742 -0.0035905314 -0.030457422 0.022631531 -409.12571 0 1390500 -409.12571 -409.12571 0.053139997 0.061626823 0.079507052 0.018286115 -409.12571 0 1390600 -409.12571 -409.12571 0.0021372855 0.0045707034 -0.0016089125 0.0034500657 -409.12571 0 1390700 -409.12571 -409.12571 -0.0001825267 -0.00028038394 -0.00028959323 2.2397079e-05 -409.12571 0 1390800 -409.12571 -409.12571 5.1360047e-07 -7.866864e-07 -2.4269352e-05 2.659684e-05 -409.12571 0 1390900 -409.12571 -409.12571 3.5562249e-09 -4.5787919e-09 9.769382e-09 5.4780845e-09 -409.12571 0 1390947 -409.12571 -409.12571 -3.3453464e-09 -1.5985891e-09 -3.8817437e-10 -8.0492757e-09 -409.12571 0 Loop time of 39.8148 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.12561566 -409.125709897 -409.125709897 Force two-norm initial, final = 0.189238 1.15003e-11 Force max component initial, final = 0.150618 6.84859e-12 Final line search alpha, max atom move = 1 6.84859e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.835 | 37.835 | 37.835 | 0.0 | 95.03 Neigh | 0.098197 | 0.098197 | 0.098197 | 0.0 | 0.25 Comm | 0.47762 | 0.47762 | 0.47762 | 0.0 | 1.20 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.05 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.381 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1390947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390947 -409.13001 -409.13001 -9.1831414 27.482393 -11.378352 -43.653465 -409.13001 0 1391000 -409.13003 -409.13003 1.3007562 -3.619819 5.6441216 1.8779661 -409.13003 0 1391100 -409.13003 -409.13003 -1.8460157 -0.16781172 -3.5716797 -1.7985557 -409.13003 0 1391200 -409.13003 -409.13003 1.8430154 0.3418406 2.6973709 2.4898346 -409.13003 0 1391300 -409.13003 -409.13003 0.022969893 0.054510738 -0.045834915 0.060233856 -409.13003 0 1391400 -409.13003 -409.13003 0.0098053142 0.0024195321 -0.0068836693 0.03388008 -409.13003 0 1391500 -409.13003 -409.13003 -0.0068522986 -0.018017521 -0.0022830761 -0.0002562992 -409.13003 0 1391600 -409.13003 -409.13003 -0.0021528956 -0.0028842803 -6.4750564e-05 -0.0035096559 -409.13003 0 1391670 -409.13003 -409.13003 -0.00056164932 9.6562905e-05 -0.00063987059 -0.0011416403 -409.13003 0 Loop time of 32.6074 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 = -409.130011562 -409.130026212 -409.130026212 Force two-norm initial, final = 0.0491808 2.32284e-06 Force max component initial, final = 0.0371438 9.71404e-07 Final line search alpha, max atom move = 1 9.71404e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.741 | 30.741 | 30.741 | 0.0 | 94.28 Neigh | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.42 Comm | 0.31569 | 0.31569 | 0.31569 | 0.0 | 0.97 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.13 Other | | 1.37 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1391670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391670 -409.15641 -409.15641 -50.050977 167.10437 -67.085323 -250.17198 -409.15641 0 1391700 -409.15658 -409.15658 4.6519421 28.213731 1.7235868 -15.981492 -409.15658 0 1391800 -409.15659 -409.15659 -0.49140713 -3.2310947 1.5404527 0.21642055 -409.15659 0 1391900 -409.15659 -409.15659 -0.20167578 -0.02693397 -0.19812242 -0.37997096 -409.15659 0 1392000 -409.15659 -409.15659 0.0042153253 0.010724616 -0.0006086356 0.0025299957 -409.15659 0 1392100 -409.15659 -409.15659 -9.0187122e-05 -0.0009302526 0.00096549311 -0.00030580187 -409.15659 0 1392200 -409.15659 -409.15659 -1.9655526e-06 -4.9692855e-06 -3.871343e-06 2.9439708e-06 -409.15659 0 1392300 -409.15659 -409.15659 4.9852524e-08 8.6089594e-08 6.6440666e-08 -2.9726863e-09 -409.15659 0 1392325 -409.15659 -409.15659 6.1567222e-10 1.2718523e-08 -2.4013545e-08 1.3142039e-08 -409.15659 0 Loop time of 29.8928 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 = -409.156405634 -409.156594582 -409.156594582 Force two-norm initial, final = 0.271579 2.61783e-11 Force max component initial, final = 0.212865 2.04323e-11 Final line search alpha, max atom move = 1 2.04323e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.971 | 27.971 | 27.971 | 0.0 | 93.57 Neigh | 0.37362 | 0.37362 | 0.37362 | 0.0 | 1.25 Comm | 0.47943 | 0.47943 | 0.47943 | 0.0 | 1.60 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.07 Other | | 1.046 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1392325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392325 -409.2036 -409.2036 -87.278879 300.38211 -120.10292 -442.11583 -409.2036 0 1392400 -409.20417 -409.20417 -5.1366259 7.7830529 -30.251014 7.058083 -409.20417 0 1392500 -409.20418 -409.20418 -0.060643655 -0.3991173 0.032738759 0.18444758 -409.20418 0 1392600 -409.20418 -409.20418 0.05428881 -0.060722002 0.32575123 -0.10216279 -409.20418 0 1392700 -409.20418 -409.20418 0.00085232863 0.0023974908 -0.0003083392 0.00046783426 -409.20418 0 1392764 -409.20418 -409.20418 6.1499196e-05 7.0272334e-05 4.916831e-05 6.5056942e-05 -409.20418 0 Loop time of 20.2494 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.203604512 -409.204182552 -409.204182552 Force two-norm initial, final = 0.482045 9.18879e-08 Force max component initial, final = 0.376167 5.97778e-08 Final line search alpha, max atom move = 1 5.97778e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 91.99 Neigh | 0.53023 | 0.53023 | 0.53023 | 0.0 | 2.62 Comm | 0.28278 | 0.28278 | 0.28278 | 0.0 | 1.40 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.00 Other | | 0.8079 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1392764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392764 -409.2693 -409.2693 -127.15499 412.5195 -177.10926 -616.87523 -409.2693 0 1392800 -409.27034 -409.27034 -39.997405 -28.971331 -42.767797 -48.253088 -409.27034 0 1392900 -409.27042 -409.27042 -0.28853287 5.3135897 -2.2806062 -3.898582 -409.27042 0 1393000 -409.27042 -409.27042 -0.07566697 -0.22590494 -0.34905299 0.34795701 -409.27042 0 1393100 -409.27042 -409.27042 0.00041303871 -0.0063971136 0.014511146 -0.0068749165 -409.27042 0 1393175 -409.27042 -409.27042 0.0051789428 0.0053316268 0.0054388852 0.0047663165 -409.27042 0 Loop time of 19.1537 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 = -409.269301017 -409.270418245 -409.270418245 Force two-norm initial, final = 0.670845 7.68954e-06 Force max component initial, final = 0.524818 4.62716e-06 Final line search alpha, max atom move = 1 4.62716e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 90.93 Neigh | 0.58983 | 0.58983 | 0.58983 | 0.0 | 3.08 Comm | 0.53754 | 0.53754 | 0.53754 | 0.0 | 2.81 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.00 Other | | 0.6092 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1393175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393175 -409.34995 -409.34995 -153.96605 509.53308 -223.27228 -748.15894 -409.34995 0 1393200 -409.35139 -409.35139 29.018988 85.544026 -14.770689 16.283627 -409.35139 0 1393300 -409.35162 -409.35162 3.4110471 21.776113 9.9209412 -21.463913 -409.35162 0 1393400 -409.35162 -409.35162 0.98800812 1.5094666 2.6012162 -1.1466584 -409.35162 0 1393500 -409.35162 -409.35162 0.7256555 0.69044301 0.31164831 1.1748752 -409.35162 0 1393600 -409.35162 -409.35162 -0.022994751 -0.023388754 -0.026268131 -0.019327368 -409.35162 0 1393700 -409.35162 -409.35162 0.00017131075 0.00025911654 0.00012100929 0.00013380641 -409.35162 0 1393800 -409.35162 -409.35162 1.2043026e-05 1.6250345e-05 8.6319169e-06 1.1246816e-05 -409.35162 0 1393845 -409.35162 -409.35162 5.3958218e-07 4.3004229e-06 2.682771e-07 -2.9499534e-06 -409.35162 0 Loop time of 31.1258 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 = -409.349946784 -409.351621195 -409.351621195 Force two-norm initial, final = 0.81948 4.48845e-09 Force max component initial, final = 0.636438 3.6569e-09 Final line search alpha, max atom move = 1 3.6569e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.724 | 28.724 | 28.724 | 0.0 | 92.28 Neigh | 0.77874 | 0.77874 | 0.77874 | 0.0 | 2.50 Comm | 0.47197 | 0.47197 | 0.47197 | 0.0 | 1.52 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.07 Other | | 1.129 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1393845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393845 -409.44052 -409.44052 -167.02522 590.78056 -263.92372 -827.9325 -409.44052 0 1393900 -409.44256 -409.44256 5.6917839 5.7230708 8.8698736 2.4824072 -409.44256 0 1394000 -409.44263 -409.44263 0.61831474 0.65651067 0.74554913 0.45288442 -409.44263 0 1394100 -409.44263 -409.44263 0.03247812 0.47325268 -0.0061870021 -0.36963132 -409.44263 0 1394200 -409.44263 -409.44263 0.0091911632 0.0094651243 0.0089539894 0.009154376 -409.44263 0 1394300 -409.44263 -409.44263 2.2473276e-05 4.0454071e-05 1.2945552e-06 2.5671201e-05 -409.44263 0 1394400 -409.44263 -409.44263 1.6643999e-08 -1.3159951e-08 3.9117666e-08 2.3974281e-08 -409.44263 0 1394500 -409.44263 -409.44263 -6.1064114e-09 -7.4615189e-09 -6.9376654e-10 -1.0163949e-08 -409.44263 0 1394549 -409.44263 -409.44263 -1.1570205e-08 -2.0192817e-08 -8.6677924e-09 -5.8500044e-09 -409.44263 0 Loop time of 32.4745 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 = -409.44051948 -409.442626057 -409.442626057 Force two-norm initial, final = 0.92283 1.95013e-11 Force max component initial, final = 0.704204 1.71678e-11 Final line search alpha, max atom move = 1 1.71678e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.187 | 30.187 | 30.187 | 0.0 | 92.96 Neigh | 0.67487 | 0.67487 | 0.67487 | 0.0 | 2.08 Comm | 0.39715 | 0.39715 | 0.39715 | 0.0 | 1.22 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.213 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394549 -409.53439 -409.53439 -174.06894 626.38322 -296.06281 -852.52723 -409.53439 0 1394600 -409.5366 -409.5366 -62.175211 -78.279384 -90.704864 -17.541385 -409.5366 0 1394700 -409.53667 -409.53667 -1.0523837 -3.5629284 2.7538149 -2.3480376 -409.53667 0 1394800 -409.53667 -409.53667 0.55536781 -0.00025414027 0.75121461 0.91514295 -409.53667 0 1394900 -409.53667 -409.53667 -0.14731731 -0.19581582 -0.19079956 -0.055336546 -409.53667 0 1395000 -409.53667 -409.53667 0.0040495153 0.012995003 -0.014623985 0.013777528 -409.53667 0 1395100 -409.53667 -409.53667 0.00061969042 -0.0024121551 0.0012099324 0.0030612939 -409.53667 0 1395175 -409.53667 -409.53667 -3.3517368e-05 0.00023583576 0.00014748597 -0.00048387383 -409.53667 0 Loop time of 28.8772 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534394598 -409.536673414 -409.536673414 Force two-norm initial, final = 0.963824 4.92364e-07 Force max component initial, final = 0.725019 4.11561e-07 Final line search alpha, max atom move = 1 4.11561e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.567 | 26.567 | 26.567 | 0.0 | 92.00 Neigh | 0.7956 | 0.7956 | 0.7956 | 0.0 | 2.76 Comm | 0.30412 | 0.30412 | 0.30412 | 0.0 | 1.05 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.00 Other | | 1.209 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395175 -409.6234 -409.6234 -163.46963 627.5022 -318.09091 -799.82018 -409.6234 0 1395200 -409.62519 -409.62519 -91.548634 -27.803683 -181.48111 -65.361111 -409.62519 0 1395300 -409.62546 -409.62546 0.49289006 13.503913 -18.50485 6.4796071 -409.62546 0 1395400 -409.62547 -409.62547 -4.1548307 -5.0208207 -1.5468755 -5.8967958 -409.62547 0 1395500 -409.62547 -409.62547 -0.2353983 -0.4695998 -0.082106857 -0.15448825 -409.62547 0 1395600 -409.62547 -409.62547 -0.077895082 -0.50876374 0.21803675 0.057041744 -409.62547 0 1395700 -409.62547 -409.62547 0.0011671091 0.005283631 0.01040098 -0.012183284 -409.62547 0 1395800 -409.62547 -409.62547 0.0011524328 0.00056623025 0.00078719666 0.0021038715 -409.62547 0 1395900 -409.62547 -409.62547 -4.7562869e-07 -1.8594325e-06 1.1790722e-06 -7.4652576e-07 -409.62547 0 1396000 -409.62547 -409.62547 -1.4264038e-08 -5.4991228e-08 -3.0851573e-08 4.3050687e-08 -409.62547 0 1396022 -409.62547 -409.62547 -3.0545563e-09 -1.3347572e-08 2.7902136e-09 1.3936898e-09 -409.62547 0 Loop time of 39.9498 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 = -409.623404504 -409.625469933 -409.625469933 Force two-norm initial, final = 0.93297 3.06758e-11 Force max component initial, final = 0.680094 1.13442e-11 Final line search alpha, max atom move = 1 1.13442e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.77 | 36.77 | 36.77 | 0.0 | 92.04 Neigh | 1.4324 | 1.4324 | 1.4324 | 0.0 | 3.59 Comm | 0.45672 | 0.45672 | 0.45672 | 0.0 | 1.14 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.00 Other | | 1.288 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1396022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396022 -409.69812 -409.69812 -136.74139 585.25181 -325.84079 -669.63518 -409.69812 0 1396100 -409.69958 -409.69958 6.1907955 1.9845984 7.7318834 8.8559048 -409.69958 0 1396200 -409.69961 -409.69961 -1.9993764 -1.4148563 -2.8670783 -1.7161946 -409.69961 0 1396300 -409.69962 -409.69962 -0.011379997 -0.21666852 -0.019199199 0.20172773 -409.69962 0 1396367 -409.69962 -409.69962 -0.045622195 -0.051327894 -0.028115782 -0.057422908 -409.69962 0 Loop time of 16.4202 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698120078 -409.699615511 -409.699615511 Force two-norm initial, final = 0.826878 8.35874e-05 Force max component initial, final = 0.56932 4.88266e-05 Final line search alpha, max atom move = 1 4.88266e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.98 | 14.98 | 14.98 | 0.0 | 91.23 Neigh | 0.66344 | 0.66344 | 0.66344 | 0.0 | 4.04 Comm | 0.24722 | 0.24722 | 0.24722 | 0.0 | 1.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Other | | 0.5287 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1396367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396367 -409.74887 -409.74887 -93.946844 492.34463 -319.54671 -454.63845 -409.74887 0 1396400 -409.74956 -409.74956 -40.60896 -25.414289 -56.676818 -39.735774 -409.74956 0 1396500 -409.74961 -409.74961 0.25573046 -0.14733689 1.5223342 -0.60780591 -409.74961 0 1396600 -409.74961 -409.74961 0.19076846 0.51536342 -0.46143922 0.51838117 -409.74961 0 1396700 -409.74961 -409.74961 0.052670629 0.12330271 0.11796929 -0.083260112 -409.74961 0 1396800 -409.74961 -409.74961 0.011417322 0.017919028 0.019382664 -0.0030497257 -409.74961 0 1396900 -409.74961 -409.74961 8.5401377e-05 0.00011429508 2.5099557e-05 0.00011680949 -409.74961 0 1397000 -409.74961 -409.74961 2.8580905e-07 8.9466335e-07 -5.9458225e-07 5.5734605e-07 -409.74961 0 1397100 -409.74961 -409.74961 5.199721e-08 2.8857504e-07 -1.1749975e-07 -1.5083665e-08 -409.74961 0 1397192 -409.74961 -409.74961 -7.8965059e-10 3.395324e-10 -2.7140587e-09 5.5745119e-12 -409.74961 0 Loop time of 37.6669 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 = -409.748873371 -409.749614471 -409.749614471 Force two-norm initial, final = 0.644165 3.03044e-12 Force max component initial, final = 0.418542 2.3075e-12 Final line search alpha, max atom move = 1 2.3075e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.161 | 35.161 | 35.161 | 0.0 | 93.35 Neigh | 0.58544 | 0.58544 | 0.58544 | 0.0 | 1.55 Comm | 0.48112 | 0.48112 | 0.48112 | 0.0 | 1.28 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.06 Other | | 1.417 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397192 -409.76711 -409.76711 -31.981885 364.9231 -298.56991 -162.29884 -409.76711 0 1397200 -409.76724 -409.76724 -10.007012 -26.551363 -11.053191 7.5835162 -409.76724 0 1397300 -409.76728 -409.76728 -2.627889 -5.1557953 -5.4274341 2.6995624 -409.76728 0 1397400 -409.76728 -409.76728 -0.46569283 0.38632801 -1.3822238 -0.4011827 -409.76728 0 1397500 -409.76728 -409.76728 -0.018343688 -0.072603536 0.016035118 0.0015373545 -409.76728 0 1397600 -409.76728 -409.76728 2.6025975e-05 -0.00027342176 -0.0003330895 0.00068458919 -409.76728 0 1397700 -409.76728 -409.76728 4.2244775e-08 -1.5678385e-07 -8.0052481e-08 3.6357065e-07 -409.76728 0 1397800 -409.76728 -409.76728 1.3683749e-08 9.9866544e-09 1.0967829e-08 2.0096765e-08 -409.76728 0 1397842 -409.76728 -409.76728 1.0806164e-09 4.5323501e-09 -5.67783e-09 4.387329e-09 -409.76728 0 Loop time of 29.8257 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 = -409.767114849 -409.76727887 -409.76727887 Force two-norm initial, final = 0.427117 7.43129e-12 Force max component initial, final = 0.310198 4.82707e-12 Final line search alpha, max atom move = 1 4.82707e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.934 | 27.934 | 27.934 | 0.0 | 93.66 Neigh | 0.37853 | 0.37853 | 0.37853 | 0.0 | 1.27 Comm | 0.30737 | 0.30737 | 0.30737 | 0.0 | 1.03 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.00 Other | | 1.204 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397842 -409.74731 -409.74731 36.367372 194.93604 -258.38195 172.54803 -409.74731 0 1397900 -409.74745 -409.74745 7.9766582 4.585291 1.3205722 18.024111 -409.74745 0 1398000 -409.74746 -409.74746 0.15717429 1.3133648 -0.4344918 -0.40735018 -409.74746 0 1398100 -409.74746 -409.74746 0.017393579 -0.2800034 -0.18798401 0.52016814 -409.74746 0 1398200 -409.74746 -409.74746 -0.022894224 -0.090169821 0.04958692 -0.028099771 -409.74746 0 1398300 -409.74746 -409.74746 -2.4188551e-05 -0.00028262626 -0.00011762309 0.0003276837 -409.74746 0 1398355 -409.74746 -409.74746 7.0217515e-06 9.2614351e-07 2.3813397e-06 1.7757771e-05 -409.74746 0 Loop time of 23.4946 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 = -409.747310592 -409.74745734 -409.74745734 Force two-norm initial, final = 0.317044 3.13415e-08 Force max component initial, final = 0.219628 1.50939e-08 Final line search alpha, max atom move = 1 1.50939e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 93.62 Neigh | 0.26073 | 0.26073 | 0.26073 | 0.0 | 1.11 Comm | 0.40599 | 0.40599 | 0.40599 | 0.0 | 1.73 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.037847 | 0.037847 | 0.037847 | 0.0 | 0.16 Other | | 0.7936 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1398355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398355 -409.68842 -409.68842 112.06226 12.179399 -209.77681 533.7842 -409.68842 0 1398400 -409.68927 -409.68927 -21.741006 -31.993944 -4.8051064 -28.423967 -409.68927 0 1398500 -409.68931 -409.68931 -0.99564447 1.5595597 -2.1636715 -2.3828216 -409.68931 0 1398600 -409.68931 -409.68931 -0.16100786 -0.88632018 -0.90087959 1.3041762 -409.68931 0 1398700 -409.68931 -409.68931 0.15041617 0.46338139 0.97246597 -0.98459885 -409.68931 0 1398800 -409.68931 -409.68931 0.28249043 -0.74614253 -0.00054932518 1.5941632 -409.68931 0 1398900 -409.68931 -409.68931 0.017667345 0.079740338 -0.012090254 -0.014648048 -409.68931 0 1399000 -409.68931 -409.68931 0.0042032337 0.048512548 -0.021931091 -0.013971757 -409.68931 0 1399100 -409.68931 -409.68931 0.010207012 0.056593784 0.018192712 -0.044165462 -409.68931 0 1399200 -409.68931 -409.68931 0.00016128642 0.00029030896 4.0984619e-06 0.00018945183 -409.68931 0 1399300 -409.68931 -409.68931 0.00045607554 0.00054352538 0.00016778841 0.00065691283 -409.68931 0 1399400 -409.68931 -409.68931 4.6674284e-05 7.3381146e-06 0.00012742683 5.2579082e-06 -409.68931 0 1399414 -409.68931 -409.68931 1.4530943e-07 -1.902099e-05 -3.2309181e-06 2.2687836e-05 -409.68931 0 Loop time of 48.4614 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688417239 -409.689308979 -409.689308979 Force two-norm initial, final = 0.511103 2.80055e-08 Force max component initial, final = 0.453737 1.92837e-08 Final line search alpha, max atom move = 1 1.92837e-08 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.29 | 45.29 | 45.29 | 0.0 | 93.46 Neigh | 0.58063 | 0.58063 | 0.58063 | 0.0 | 1.20 Comm | 0.50624 | 0.50624 | 0.50624 | 0.0 | 1.04 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.01 Other | | 2.082 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399414 -409.59435 -409.59435 176.28759 -172.32613 -157.56627 858.75517 -409.59435 0 1399500 -409.59655 -409.59655 4.1581635 25.953293 -4.2363843 -9.2424181 -409.59655 0 1399600 -409.59657 -409.59657 1.2537182 -1.4001829 2.3221001 2.8392372 -409.59657 0 1399700 -409.59657 -409.59657 0.55248003 -0.12897244 -1.7214244 3.507837 -409.59657 0 1399800 -409.59657 -409.59657 0.11305374 -0.35327385 -0.018504219 0.7109393 -409.59657 0 1399900 -409.59657 -409.59657 0.015552398 0.044636807 0.0038056036 -0.0017852151 -409.59657 0 1400000 -409.59657 -409.59657 -0.0058054591 -0.0088963299 -0.0020911997 -0.0064288478 -409.59657 0 1400100 -409.59657 -409.59657 0.0001093061 0.00012146142 7.8662305e-05 0.00012779458 -409.59657 0 1400200 -409.59657 -409.59657 1.2670536e-08 3.2424787e-08 -3.7864002e-09 9.3732211e-09 -409.59657 0 1400267 -409.59657 -409.59657 -2.1769306e-08 -1.8550854e-08 -1.4095397e-08 -3.2661667e-08 -409.59657 0 Loop time of 39.2529 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 = -409.594348935 -409.596572653 -409.596572653 Force two-norm initial, final = 0.795114 4.6686e-11 Force max component initial, final = 0.730039 2.77619e-11 Final line search alpha, max atom move = 1 2.77619e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.719 | 36.719 | 36.719 | 0.0 | 93.54 Neigh | 0.65929 | 0.65929 | 0.65929 | 0.0 | 1.68 Comm | 0.47418 | 0.47418 | 0.47418 | 0.0 | 1.21 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.00 Other | | 1.398 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1400267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400267 -409.4728 -409.4728 232.31148 -332.89244 -105.53916 1135.3661 -409.4728 0 1400300 -409.47627 -409.47627 13.270359 -9.8968932 22.942812 26.765159 -409.47627 0 1400400 -409.47654 -409.47654 0.48391491 -5.3174129 9.2633359 -2.4941783 -409.47654 0 1400500 -409.47655 -409.47655 2.2116698 3.4679615 -0.28909602 3.456144 -409.47655 0 1400600 -409.47655 -409.47655 0.05191838 -0.057497414 0.10659965 0.10665291 -409.47655 0 1400700 -409.47655 -409.47655 0.016206023 0.021335489 0.026244141 0.0010384402 -409.47655 0 1400800 -409.47655 -409.47655 1.303532e-05 4.2398128e-06 2.3574293e-05 1.1291855e-05 -409.47655 0 1400900 -409.47655 -409.47655 9.7517591e-08 3.8042747e-07 -1.5248147e-07 6.4606769e-08 -409.47655 0 1400921 -409.47655 -409.47655 -5.6296604e-08 -3.8050216e-08 -6.34959e-08 -6.7343695e-08 -409.47655 0 Loop time of 30.3095 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 = -409.472803262 -409.476547967 -409.476547967 Force two-norm initial, final = 1.05926 8.87453e-11 Force max component initial, final = 0.965324 5.72471e-11 Final line search alpha, max atom move = 1 5.72471e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.863 | 27.863 | 27.863 | 0.0 | 91.93 Neigh | 0.78599 | 0.78599 | 0.78599 | 0.0 | 2.59 Comm | 0.49076 | 0.49076 | 0.49076 | 0.0 | 1.62 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0015006 | 0.0015006 | 0.0015006 | 0.0 | 0.00 Other | | 1.168 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1400921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400921 -409.33359 -409.33359 269.53733 -457.13269 -61.133429 1326.8781 -409.33359 0 1401000 -409.33848 -409.33848 -15.808527 -14.199561 -16.177713 -17.048309 -409.33848 0 1401100 -409.33855 -409.33855 -0.64691636 -2.8941561 -0.16556339 1.1189704 -409.33855 0 1401200 -409.33855 -409.33855 -1.6839194 -2.5985454 -2.2382893 -0.21492346 -409.33855 0 1401300 -409.33855 -409.33855 0.033252391 0.062858539 0.065446745 -0.028548112 -409.33855 0 1401400 -409.33855 -409.33855 0.029257321 0.0039414081 0.035754771 0.048075782 -409.33855 0 1401500 -409.33855 -409.33855 0.01155183 0.014818991 -0.003137275 0.022973774 -409.33855 0 1401600 -409.33855 -409.33855 0.00073405613 -0.001511064 0.00091906413 0.0027941683 -409.33855 0 1401700 -409.33855 -409.33855 -2.0519159e-08 1.1405442e-08 -4.6642349e-08 -2.6320569e-08 -409.33855 0 1401711 -409.33855 -409.33855 3.8509251e-08 1.6566225e-06 -9.5248049e-07 -5.8861423e-07 -409.33855 0 Loop time of 36.6901 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 = -409.333589886 -409.338548339 -409.338548339 Force two-norm initial, final = 1.25062 1.7182e-09 Force max component initial, final = 1.12836 1.40944e-09 Final line search alpha, max atom move = 1 1.40944e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.991 | 33.991 | 33.991 | 0.0 | 92.64 Neigh | 0.84949 | 0.84949 | 0.84949 | 0.0 | 2.32 Comm | 0.48992 | 0.48992 | 0.48992 | 0.0 | 1.34 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.02221 | 0.02221 | 0.02221 | 0.0 | 0.06 Other | | 1.337 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401711 -409.1867 -409.1867 286.33383 -538.85199 -26.093475 1423.947 -409.1867 0 1401800 -409.19217 -409.19217 12.298956 35.843204 -13.057638 14.111301 -409.19217 0 1401900 -409.19227 -409.19227 -1.3762336 -3.8541207 -3.3042666 3.0296866 -409.19227 0 1402000 -409.19227 -409.19227 0.29185191 0.20722813 -1.0330361 1.7013637 -409.19227 0 1402100 -409.19227 -409.19227 -0.059975663 -0.28704667 -0.019974836 0.12709452 -409.19227 0 1402193 -409.19227 -409.19227 0.012422621 0.030165571 -0.0033081597 0.010410453 -409.19227 0 Loop time of 22.7517 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 = -409.186704129 -409.192273277 -409.192273277 Force two-norm initial, final = 1.35401 2.89266e-05 Force max component initial, final = 1.21118 2.56714e-05 Final line search alpha, max atom move = 1 2.56714e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.765 | 20.765 | 20.765 | 0.0 | 91.27 Neigh | 0.93716 | 0.93716 | 0.93716 | 0.0 | 4.12 Comm | 0.27125 | 0.27125 | 0.27125 | 0.0 | 1.19 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.00 Other | | 0.7774 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402193 -409.04114 -409.04114 286.0229 -575.10379 -1.564366 1434.7369 -409.04114 0 1402200 -409.04499 -409.04499 351.40732 306.64859 -16.860081 764.43344 -409.04499 0 1402300 -409.04666 -409.04666 4.7017122 -1.4445885 8.5718988 6.9778263 -409.04666 0 1402400 -409.04666 -409.04666 -1.6633285 -1.7426876 -2.4193754 -0.82792265 -409.04666 0 1402500 -409.04666 -409.04666 0.27381236 0.68240157 -0.98625426 1.1252898 -409.04666 0 1402600 -409.04666 -409.04666 0.04520256 0.12108303 0.19906969 -0.18454505 -409.04666 0 1402700 -409.04666 -409.04666 0.00020391264 -2.7056442e-05 -0.0010405381 0.0016793325 -409.04666 0 1402800 -409.04666 -409.04666 1.8560647e-06 -1.002987e-05 3.9314492e-05 -2.3716427e-05 -409.04666 0 1402806 -409.04666 -409.04666 7.1307322e-06 6.2568287e-06 8.2202057e-06 6.915162e-06 -409.04666 0 Loop time of 28.3937 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 = -409.041142557 -409.046664015 -409.046664015 Force two-norm initial, final = 1.37303 1.11632e-08 Force max component initial, final = 1.22065 6.99474e-09 Final line search alpha, max atom move = 1 6.99474e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.205 | 26.205 | 26.205 | 0.0 | 92.29 Neigh | 0.78714 | 0.78714 | 0.78714 | 0.0 | 2.77 Comm | 0.35231 | 0.35231 | 0.35231 | 0.0 | 1.24 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.07 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.00 Other | | 1.027 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402806 -408.90434 -408.90434 271.89863 -571.29275 14.768073 1372.2206 -408.90434 0 1402900 -408.90924 -408.90924 8.234564 4.3341295 7.6422541 12.727309 -408.90924 0 1403000 -408.90925 -408.90925 2.4938153 3.0280323 2.910547 1.5428664 -408.90925 0 1403100 -408.90925 -408.90925 -0.58396937 -1.1304517 -1.3031597 0.68170326 -408.90925 0 1403200 -408.90925 -408.90925 -0.20952662 -0.24187294 -0.13869358 -0.24801335 -408.90925 0 1403300 -408.90925 -408.90925 -0.0087831336 0.0010728027 -0.048014703 0.0205925 -408.90925 0 1403400 -408.90925 -408.90925 -3.7513359e-05 -0.00020210916 6.7385795e-05 2.2183292e-05 -408.90925 0 1403500 -408.90925 -408.90925 -7.3057946e-05 -9.6239405e-05 -8.0520588e-05 -4.2413845e-05 -408.90925 0 1403600 -408.90925 -408.90925 2.500676e-09 -7.2051906e-09 1.5495115e-09 1.3157707e-08 -408.90925 0 1403644 -408.90925 -408.90925 -1.5616791e-09 -3.5868692e-09 -2.3214883e-09 1.2233201e-09 -408.90925 0 Loop time of 38.6718 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 = -408.904335168 -408.909250021 -408.909250021 Force two-norm initial, final = 1.31893 6.49286e-12 Force max component initial, final = 1.16776 3.05392e-12 Final line search alpha, max atom move = 1 3.05392e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.727 | 35.727 | 35.727 | 0.0 | 92.39 Neigh | 0.74835 | 0.74835 | 0.74835 | 0.0 | 1.94 Comm | 0.68534 | 0.68534 | 0.68534 | 0.0 | 1.77 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.06 Other | | 1.488 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1403644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403644 -408.78199 -408.78199 247.10459 -527.08414 24.842609 1243.5553 -408.78199 0 1403700 -408.78585 -408.78585 14.7944 -38.415009 59.817884 22.980325 -408.78585 0 1403800 -408.78595 -408.78595 -1.7841502 -2.6936338 -0.92858281 -1.730234 -408.78595 0 1403900 -408.78595 -408.78595 -0.81986437 0.8803425 -0.72972829 -2.6102073 -408.78595 0 1404000 -408.78595 -408.78595 -0.10051468 0.093838757 0.30688587 -0.70226866 -408.78595 0 1404100 -408.78595 -408.78595 0.0014579947 -0.033512446 -0.016374296 0.054260726 -408.78595 0 1404200 -408.78595 -408.78595 0.0016291119 0.0031095217 0.00064122928 0.0011365848 -408.78595 0 1404219 -408.78595 -408.78595 -0.00036066318 -0.0006454544 6.1814922e-05 -0.00049835005 -408.78595 0 Loop time of 26.7984 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 = -408.781990963 -408.785950492 -408.785950492 Force two-norm initial, final = 1.19778 7.0338e-07 Force max component initial, final = 1.05852 5.49657e-07 Final line search alpha, max atom move = 1 5.49657e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.596 | 24.596 | 24.596 | 0.0 | 91.78 Neigh | 0.86042 | 0.86042 | 0.86042 | 0.0 | 3.21 Comm | 0.41084 | 0.41084 | 0.41084 | 0.0 | 1.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.00 Other | | 0.9299 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 1404219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404219 -408.67833 -408.67833 209.84159 -459.05212 27.075889 1061.501 -408.67833 0 1404300 -408.68114 -408.68114 -4.8020213 -7.6106128 -13.86342 7.0679685 -408.68114 0 1404400 -408.68118 -408.68118 -0.17771963 6.4455397 -1.1895181 -5.7891806 -408.68118 0 1404500 -408.68119 -408.68119 0.052640132 -0.13768053 0.15772739 0.13787354 -408.68119 0 1404600 -408.68119 -408.68119 -0.0048620086 -0.0058173533 -0.0041816007 -0.0045870719 -408.68119 0 1404700 -408.68119 -408.68119 -7.4265933e-07 3.8753333e-05 3.8569651e-05 -7.9550961e-05 -408.68119 0 1404800 -408.68119 -408.68119 2.3059305e-07 2.9872008e-06 -3.0706577e-06 7.7523602e-07 -408.68119 0 1404836 -408.68119 -408.68119 2.5097782e-07 3.6822692e-07 1.5287178e-07 2.3183474e-07 -408.68119 0 Loop time of 28.7968 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 = -408.678331234 -408.681185333 -408.681185333 Force two-norm initial, final = 1.02524 3.95942e-10 Force max component initial, final = 0.903758 3.13625e-10 Final line search alpha, max atom move = 1 3.13625e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.243 | 26.243 | 26.243 | 0.0 | 91.13 Neigh | 0.99515 | 0.99515 | 0.99515 | 0.0 | 3.46 Comm | 0.4081 | 0.4081 | 0.4081 | 0.0 | 1.42 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.00 Other | | 1.149 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 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 : 1404836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404836 -408.59636 -408.59636 166.72343 -368.58565 25.216341 843.53958 -408.59636 0 1404900 -408.59812 -408.59812 -0.50194132 2.1670686 3.2686402 -6.9415327 -408.59812 0 1405000 -408.59815 -408.59815 -0.26467145 0.092747558 -0.92000628 0.033244362 -408.59815 0 1405100 -408.59815 -408.59815 -0.41834243 -0.1136706 0.057542971 -1.1988997 -408.59815 0 1405200 -408.59815 -408.59815 0.027302657 0.46558114 0.05321206 -0.43688523 -408.59815 0 1405300 -408.59815 -408.59815 -0.0051636835 -0.0040812423 -0.0067350423 -0.0046747659 -408.59815 0 1405400 -408.59815 -408.59815 -9.7157758e-06 -3.869021e-05 -5.981053e-05 6.9353413e-05 -408.59815 0 1405423 -408.59815 -408.59815 1.4843647e-05 1.0443327e-05 9.3908959e-07 3.3148525e-05 -408.59815 0 Loop time of 27.2571 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.596357771 -408.598151198 -408.598151198 Force two-norm initial, final = 0.815926 3.87822e-08 Force max component initial, final = 0.718327 2.82259e-08 Final line search alpha, max atom move = 1 2.82259e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.094 | 25.094 | 25.094 | 0.0 | 92.07 Neigh | 0.67915 | 0.67915 | 0.67915 | 0.0 | 2.49 Comm | 0.56446 | 0.56446 | 0.56446 | 0.0 | 2.07 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.9174 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71438 ave 71438 max 71438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71438 Ave neighs/atom = 615.845 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 : 1405423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405423 -408.53814 -408.53814 119.90907 -262.28857 20.80124 601.21456 -408.53814 0 1405500 -408.53904 -408.53904 -4.6958314 -2.3599868 -7.9241613 -3.8033462 -408.53904 0 1405600 -408.53905 -408.53905 -2.84332 -2.9168583 -2.8469832 -2.7661184 -408.53905 0 1405700 -408.53905 -408.53905 1.14073 3.722029 -0.68441817 0.38457906 -408.53905 0 1405800 -408.53905 -408.53905 0.21834244 0.29826617 0.3472919 0.0094692587 -408.53905 0 1405900 -408.53905 -408.53905 0.0035856684 0.0037214416 0.0036527256 0.0033828381 -408.53905 0 1406000 -408.53905 -408.53905 0.00018319625 0.00028965736 4.293202e-05 0.00021699938 -408.53905 0 1406100 -408.53905 -408.53905 -7.6193842e-07 -1.3280772e-05 -1.0535623e-05 2.153058e-05 -408.53905 0 1406138 -408.53905 -408.53905 -3.207025e-07 -2.4071386e-07 -4.1376854e-07 -3.076251e-07 -408.53905 0 Loop time of 32.723 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 = -408.538139298 -408.53905275 -408.53905275 Force two-norm initial, final = 0.581506 1.17212e-09 Force max component initial, final = 0.512053 3.52431e-10 Final line search alpha, max atom move = 1 3.52431e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.574 | 30.574 | 30.574 | 0.0 | 93.43 Neigh | 0.44242 | 0.44242 | 0.44242 | 0.0 | 1.35 Comm | 0.39956 | 0.39956 | 0.39956 | 0.0 | 1.22 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.01 Other | | 1.305 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406138 -408.50496 -408.50496 71.0511 -148.2948 15.539397 345.90871 -408.50496 0 1406200 -408.50526 -408.50526 -2.4150443 -2.3653071 -7.9335677 3.0537419 -408.50526 0 1406300 -408.50526 -408.50526 0.28871579 0.92754617 0.53846099 -0.59985977 -408.50526 0 1406400 -408.50526 -408.50526 0.18757288 -0.12715815 -0.50152293 1.1913997 -408.50526 0 1406500 -408.50526 -408.50526 -0.044987431 -0.10550174 0.047522066 -0.076982625 -408.50526 0 1406600 -408.50526 -408.50526 -0.070664411 -0.069526049 -0.1282595 -0.014207687 -408.50526 0 1406700 -408.50526 -408.50526 -0.00068957299 -0.0040687496 -0.0013800601 0.0033800907 -408.50526 0 1406800 -408.50526 -408.50526 -1.6206026e-05 -2.674878e-05 -4.6913346e-07 -2.1400166e-05 -408.50526 0 1406900 -408.50526 -408.50526 1.3535761e-06 1.6958594e-06 9.2559833e-07 1.4392704e-06 -408.50526 0 1407000 -408.50526 -408.50526 -4.020736e-08 -3.7762103e-08 -5.9226161e-08 -2.3633818e-08 -408.50526 0 1407005 -408.50526 -408.50526 4.6814686e-09 4.1763886e-09 4.2117616e-09 5.6562557e-09 -408.50526 0 Loop time of 39.4201 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.504956041 -408.505264967 -408.505264967 Force two-norm initial, final = 0.333992 1.28168e-11 Force max component initial, final = 0.294644 4.81785e-12 Final line search alpha, max atom move = 1 4.81785e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.063 | 37.063 | 37.063 | 0.0 | 94.02 Neigh | 0.42252 | 0.42252 | 0.42252 | 0.0 | 1.07 Comm | 0.27232 | 0.27232 | 0.27232 | 0.0 | 0.69 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.06 Other | | 1.639 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71366 ave 71366 max 71366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71366 Ave neighs/atom = 615.224 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407005 -408.4975 -408.4975 15.677093 -31.450564 1.524505 76.957337 -408.4975 0 1407100 -408.49753 -408.49753 0.089558219 0.49864124 -0.1573329 -0.072633682 -408.49753 0 1407200 -408.49753 -408.49753 -0.15221333 -0.31352369 -0.12720593 -0.015910362 -408.49753 0 1407300 -408.49753 -408.49753 -0.044972559 -0.051033678 -0.10988645 0.026002447 -408.49753 0 1407400 -408.49753 -408.49753 0.0092536421 0.0060598256 0.012418755 0.0092823462 -408.49753 0 1407500 -408.49753 -408.49753 0.00019346591 0.00038638907 -2.7959278e-05 0.00022196795 -408.49753 0 1407600 -408.49753 -408.49753 2.7837411e-06 -3.3999914e-05 2.8848221e-05 1.3502917e-05 -408.49753 0 1407700 -408.49753 -408.49753 4.768006e-08 1.3112116e-07 1.4423572e-07 -1.323167e-07 -408.49753 0 1407800 -408.49753 -408.49753 -2.573017e-08 -3.1898865e-08 4.988365e-09 -5.028001e-08 -408.49753 0 1407891 -408.49753 -408.49753 3.3458422e-09 2.7395036e-09 3.7534289e-09 3.5445943e-09 -408.49753 0 Loop time of 40.0622 on 1 procs for 886 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.497504395 -408.497532703 -408.497532703 Force two-norm initial, final = 0.0763317 5.66069e-12 Force max component initial, final = 0.0655565 3.19741e-12 Final line search alpha, max atom move = 1 3.19741e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.081 | 38.081 | 38.081 | 0.0 | 95.06 Neigh | 0.093456 | 0.093456 | 0.093456 | 0.0 | 0.23 Comm | 0.57646 | 0.57646 | 0.57646 | 0.0 | 1.44 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.00 Other | | 1.308 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1407891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407891 -408.51592 -408.51592 -33.203607 85.040479 -4.4301659 -180.22113 -408.51592 0 1407900 -408.51598 -408.51598 -44.905938 -20.238403 -85.084565 -29.394846 -408.51598 0 1408000 -408.51601 -408.51601 -2.3996714 -7.028437 2.0740476 -2.2446248 -408.51601 0 1408100 -408.51601 -408.51601 0.63725369 0.47775417 0.60443158 0.82957532 -408.51601 0 1408200 -408.51601 -408.51601 0.029601342 0.035368256 -0.23276126 0.28619703 -408.51601 0 1408300 -408.51601 -408.51601 -0.0036121342 -0.0020120402 -0.0027873659 -0.0060369965 -408.51601 0 1408400 -408.51601 -408.51601 -0.00086099667 -0.00043937035 -0.0010798221 -0.0010637976 -408.51601 0 1408500 -408.51601 -408.51601 -0.00085858328 -0.00078504189 -0.0020240548 0.00023334685 -408.51601 0 1408600 -408.51601 -408.51601 3.0992198e-05 0.00024818389 0.00039294828 -0.00054815558 -408.51601 0 1408664 -408.51601 -408.51601 -8.4472901e-06 3.5212324e-06 -2.2428712e-05 -6.4343911e-06 -408.51601 0 Loop time of 35.2456 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 = -408.515915635 -408.516014351 -408.516014351 Force two-norm initial, final = 0.177718 2.02161e-08 Force max component initial, final = 0.153525 1.91059e-08 Final line search alpha, max atom move = 1 1.91059e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.147 | 33.147 | 33.147 | 0.0 | 94.05 Neigh | 0.33679 | 0.33679 | 0.33679 | 0.0 | 0.96 Comm | 0.38086 | 0.38086 | 0.38086 | 0.0 | 1.08 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.01 Other | | 1.378 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 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 : 1408664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408664 -408.5598 -408.5598 -87.905733 194.31034 -15.865676 -442.16187 -408.5598 0 1408700 -408.56027 -408.56027 -1.5867345 11.63081 0.29037642 -16.68139 -408.56027 0 1408800 -408.56031 -408.56031 10.427602 8.3045663 12.412998 10.565241 -408.56031 0 1408900 -408.56031 -408.56031 -3.0899542 -2.1039855 -3.8303997 -3.3354773 -408.56031 0 1409000 -408.56031 -408.56031 -1.8294508 -4.1002046 -2.2868748 0.898727 -408.56031 0 1409100 -408.56031 -408.56031 0.006259592 0.0013582233 0.039806207 -0.022385655 -408.56031 0 1409200 -408.56031 -408.56031 -0.0012891773 0.0056149611 0.0032572026 -0.012739696 -408.56031 0 1409300 -408.56031 -408.56031 -7.3681827e-05 -0.00065745636 0.00031905697 0.0001173539 -408.56031 0 1409400 -408.56031 -408.56031 -7.6587602e-06 -1.286432e-05 -8.46397e-06 -1.6479911e-06 -408.56031 0 1409445 -408.56031 -408.56031 9.2119684e-08 5.103529e-08 1.0362296e-07 1.217008e-07 -408.56031 0 Loop time of 36.7083 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 = -408.559798237 -408.560309158 -408.560309158 Force two-norm initial, final = 0.428192 2.27262e-10 Force max component initial, final = 0.376651 1.03674e-10 Final line search alpha, max atom move = 1 1.03674e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.307 | 33.307 | 33.307 | 0.0 | 90.73 Neigh | 1.465 | 1.465 | 1.465 | 0.0 | 3.99 Comm | 0.58888 | 0.58888 | 0.58888 | 0.0 | 1.60 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.05 Other | | 1.329 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 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 : 1409445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409445 -408.62821 -408.62821 -132.31383 300.7389 -19.601211 -678.0792 -408.62821 0 1409500 -408.62936 -408.62936 -40.315144 -25.611699 -53.872035 -41.4617 -408.62936 0 1409600 -408.62942 -408.62942 -4.1159531 -1.6979754 -0.71086128 -9.9390227 -408.62942 0 1409700 -408.62942 -408.62942 1.4958885 2.6255356 1.1584178 0.70371208 -408.62942 0 1409800 -408.62942 -408.62942 -0.017045736 0.040522764 -0.25878604 0.16712607 -408.62942 0 1409900 -408.62942 -408.62942 -0.0027734389 0.013529952 -0.014142486 -0.0077077825 -408.62942 0 1410000 -408.62942 -408.62942 -0.0056551515 -0.017382097 -0.005527012 0.0059436549 -408.62942 0 1410100 -408.62942 -408.62942 -0.00011259248 -0.00011345324 -0.00013503191 -8.9292288e-05 -408.62942 0 1410200 -408.62942 -408.62942 -6.9734522e-07 -7.6673786e-07 -7.1799271e-07 -6.0730509e-07 -408.62942 0 1410252 -408.62942 -408.62942 -1.0698057e-08 2.774003e-08 -2.3486691e-09 -5.7485532e-08 -408.62942 0 Loop time of 38.3476 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 = -408.62820885 -408.62942214 -408.62942214 Force two-norm initial, final = 0.657463 9.00321e-11 Force max component initial, final = 0.577564 4.89673e-11 Final line search alpha, max atom move = 1 4.89673e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.586 | 34.586 | 34.586 | 0.0 | 90.19 Neigh | 1.8057 | 1.8057 | 1.8057 | 0.0 | 4.71 Comm | 0.53916 | 0.53916 | 0.53916 | 0.0 | 1.41 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.00 Other | | 1.415 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410252 -408.71953 -408.71953 -180.26136 388.15664 -26.109547 -902.83116 -408.71953 0 1410300 -408.72156 -408.72156 3.6284512 -11.311393 -4.914383 27.11113 -408.72156 0 1410400 -408.72169 -408.72169 -0.33775708 2.2097937 -2.2851887 -0.93787623 -408.72169 0 1410500 -408.72169 -408.72169 -0.10981882 0.10610392 0.13565089 -0.57121128 -408.72169 0 1410600 -408.72169 -408.72169 0.32223256 0.47920328 0.095523726 0.39197068 -408.72169 0 1410700 -408.72169 -408.72169 -0.014423106 0.015719935 -0.011263706 -0.047725546 -408.72169 0 1410800 -408.72169 -408.72169 -0.00018762857 -0.00043616555 4.3882374e-05 -0.00017060254 -408.72169 0 1410824 -408.72169 -408.72169 -9.5084461e-05 -0.00044339832 -0.00049409147 0.00065223641 -408.72169 0 Loop time of 26.7065 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 = -408.719533943 -408.721685922 -408.721685922 Force two-norm initial, final = 0.870795 1.39143e-06 Force max component initial, final = 0.768899 5.55527e-07 Final line search alpha, max atom move = 1 5.55527e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.635 | 24.635 | 24.635 | 0.0 | 92.24 Neigh | 0.6574 | 0.6574 | 0.6574 | 0.0 | 2.46 Comm | 0.42163 | 0.42163 | 0.42163 | 0.0 | 1.58 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.00 Other | | 0.991 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410824 -408.83139 -408.83139 -215.51078 467.01128 -26.521152 -1087.0225 -408.83139 0 1410900 -408.83448 -408.83448 -14.885043 2.4329036 -8.6990101 -38.389023 -408.83448 0 1411000 -408.83457 -408.83457 -0.44608259 0.16852471 0.48341821 -1.9901907 -408.83457 0 1411100 -408.83458 -408.83458 -0.16496211 0.29323646 0.70833846 -1.4964612 -408.83458 0 1411200 -408.83458 -408.83458 -0.15973404 -0.11301002 -0.20291996 -0.16327215 -408.83458 0 1411300 -408.83458 -408.83458 0.013286809 0.012844772 0.0076666302 0.019349024 -408.83458 0 1411400 -408.83458 -408.83458 0.00048629579 0.00069302362 0.0008583413 -9.2477545e-05 -408.83458 0 1411500 -408.83458 -408.83458 1.106213e-06 3.0998579e-06 1.8175684e-06 -1.5987873e-06 -408.83458 0 1411521 -408.83458 -408.83458 -4.2474557e-07 -3.3990786e-07 -3.8603067e-07 -5.4829818e-07 -408.83458 0 Loop time of 32.2299 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 = -408.831387901 -408.834576007 -408.834576007 Force two-norm initial, final = 1.04858 7.93248e-10 Force max component initial, final = 0.925601 4.6693e-10 Final line search alpha, max atom move = 1 4.6693e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.987 | 29.987 | 29.987 | 0.0 | 93.04 Neigh | 0.60102 | 0.60102 | 0.60102 | 0.0 | 1.86 Comm | 0.47789 | 0.47789 | 0.47789 | 0.0 | 1.48 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.00 Other | | 1.162 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411521 -408.9602 -408.9602 -246.53526 513.91521 -20.247702 -1233.2733 -408.9602 0 1411600 -408.96434 -408.96434 -6.5006864 -7.5756418 -13.127597 1.2011795 -408.96434 0 1411700 -408.9644 -408.9644 -1.4962529 -4.9209266 9.1689795 -8.7368115 -408.9644 0 1411800 -408.9644 -408.9644 -0.60807353 -1.5480538 -0.95970011 0.68353329 -408.9644 0 1411900 -408.9644 -408.9644 -6.3082223e-05 -0.034660069 0.02217908 0.012291742 -408.9644 0 1412000 -408.9644 -408.9644 1.9186963e-06 1.2123996e-05 1.2545662e-05 -1.8913569e-05 -408.9644 0 1412058 -408.9644 -408.9644 -9.0802467e-08 -9.5022888e-07 -7.2478345e-07 1.4026049e-06 -408.9644 0 Loop time of 25.1109 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 = -408.960201351 -408.964397663 -408.964397663 Force two-norm initial, final = 1.1847 2.45399e-09 Force max component initial, final = 1.04991 1.19424e-09 Final line search alpha, max atom move = 1 1.19424e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.109 | 23.109 | 23.109 | 0.0 | 92.03 Neigh | 0.71868 | 0.71868 | 0.71868 | 0.0 | 2.86 Comm | 0.50458 | 0.50458 | 0.50458 | 0.0 | 2.01 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.7769 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1412058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412058 -409.10114 -409.10114 -264.25801 540.31539 -9.0627498 -1324.0267 -409.10114 0 1412100 -409.10573 -409.10573 -18.829393 99.908165 -105.27423 -51.122112 -409.10573 0 1412200 -409.10611 -409.10611 14.641703 13.633355 19.845655 10.446099 -409.10611 0 1412300 -409.10612 -409.10612 -1.0124639 -1.8025381 1.094983 -2.3298365 -409.10612 0 1412400 -409.10612 -409.10612 -0.12744326 -0.074888441 -0.2743356 -0.033105747 -409.10612 0 1412500 -409.10612 -409.10612 -0.062697164 -0.011780949 -0.088987232 -0.087323312 -409.10612 0 1412600 -409.10612 -409.10612 5.4883806e-05 2.0186828e-05 0.00055701056 -0.00041254597 -409.10612 0 1412700 -409.10612 -409.10612 3.3183404e-06 -2.4665069e-05 2.6003167e-05 8.6169229e-06 -409.10612 0 1412759 -409.10612 -409.10612 -2.588482e-05 -3.3841496e-05 1.0107606e-05 -5.392057e-05 -409.10612 0 Loop time of 32.7168 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.101144496 -409.106117086 -409.106117086 Force two-norm initial, final = 1.26887 5.51189e-08 Force max component initial, final = 1.12691 4.59007e-08 Final line search alpha, max atom move = 1 4.59007e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.194 | 30.194 | 30.194 | 0.0 | 92.29 Neigh | 0.94145 | 0.94145 | 0.94145 | 0.0 | 2.88 Comm | 0.50204 | 0.50204 | 0.50204 | 0.0 | 1.53 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.07 Other | | 1.057 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1412759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412759 -409.24779 -409.24779 -271.68856 527.15294 10.24815 -1352.4668 -409.24779 0 1412800 -409.25268 -409.25268 38.958637 39.385129 101.55881 -24.068034 -409.25268 0 1412900 -409.25311 -409.25311 -0.29546038 22.00175 8.9020631 -31.790194 -409.25311 0 1413000 -409.25313 -409.25313 0.1377879 0.31392483 -0.27471456 0.37415344 -409.25313 0 1413100 -409.25313 -409.25313 0.18290407 0.15013073 0.23606659 0.1625149 -409.25313 0 1413200 -409.25313 -409.25313 -0.0024904508 -0.00031915358 -0.0059288044 -0.0012233944 -409.25313 0 1413300 -409.25313 -409.25313 -0.00014752128 0.0018404006 -0.0018189563 -0.00046400807 -409.25313 0 1413400 -409.25313 -409.25313 -1.1106024e-06 1.1160944e-09 4.945721e-09 -3.337869e-06 -409.25313 0 1413500 -409.25313 -409.25313 1.4476484e-08 1.4382808e-08 -3.6761193e-08 6.5807838e-08 -409.25313 0 1413571 -409.25313 -409.25313 1.950903e-08 6.1669024e-08 4.4316014e-09 -7.5735354e-09 -409.25313 0 Loop time of 37.7803 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 = -409.247788416 -409.253128677 -409.253128677 Force two-norm initial, final = 1.28935 5.39218e-11 Force max component initial, final = 1.15083 5.24473e-11 Final line search alpha, max atom move = 1 5.24473e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.763 | 34.763 | 34.763 | 0.0 | 92.01 Neigh | 1.0261 | 1.0261 | 1.0261 | 0.0 | 2.72 Comm | 0.5466 | 0.5466 | 0.5466 | 0.0 | 1.45 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.00 Other | | 1.442 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413571 -409.39212 -409.39212 -264.64434 477.47358 39.265746 -1310.6723 -409.39212 0 1413600 -409.39654 -409.39654 -143.51089 -50.097287 -55.552215 -324.88316 -409.39654 0 1413700 -409.39722 -409.39722 -23.223962 53.966606 -18.453465 -105.18503 -409.39722 0 1413800 -409.39726 -409.39726 -3.1905048 -1.6373385 -7.8056134 -0.12856258 -409.39726 0 1413900 -409.39726 -409.39726 -0.41469547 0.095279279 -0.65615438 -0.68321133 -409.39726 0 1414000 -409.39726 -409.39726 0.11774639 0.13467707 0.1147132 0.10384888 -409.39726 0 1414100 -409.39726 -409.39726 4.7241672e-05 4.1898792e-05 5.3233602e-05 4.6592621e-05 -409.39726 0 Loop time of 25.0753 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 = -409.392120909 -409.397258972 -409.397258972 Force two-norm initial, final = 1.24091 1.10852e-07 Force max component initial, final = 1.11499 4.52781e-08 Final line search alpha, max atom move = 1 4.52781e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.548 | 22.548 | 22.548 | 0.0 | 89.92 Neigh | 1.1919 | 1.1919 | 1.1919 | 0.0 | 4.75 Comm | 0.43364 | 0.43364 | 0.43364 | 0.0 | 1.73 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.09 Other | | 0.8802 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 102 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 : 1414100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414100 -409.52484 -409.52484 -242.78578 388.33631 75.248681 -1191.9423 -409.52484 0 1414200 -409.52914 -409.52914 3.0848522 -3.0106883 5.3687674 6.8964774 -409.52914 0 1414300 -409.52916 -409.52916 1.0940797 2.3915318 -0.97664717 1.8673544 -409.52916 0 1414400 -409.52916 -409.52916 0.037495373 -0.071508262 0.11374606 0.070248318 -409.52916 0 1414500 -409.52916 -409.52916 0.12178071 0.018534301 0.14651085 0.20029699 -409.52916 0 1414600 -409.52916 -409.52916 4.2979737e-05 5.0964048e-05 -0.00018371186 0.00026168702 -409.52916 0 1414700 -409.52916 -409.52916 1.8597655e-07 1.5788119e-07 2.9163563e-07 1.0841285e-07 -409.52916 0 1414713 -409.52916 -409.52916 7.2711869e-08 8.3842648e-08 5.7341388e-08 7.6951572e-08 -409.52916 0 Loop time of 28.5298 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 = -409.52483898 -409.529159594 -409.529159594 Force two-norm initial, final = 1.11801 1.5008e-10 Force max component initial, final = 1.01374 7.12761e-11 Final line search alpha, max atom move = 1 7.12761e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.2 | 26.2 | 26.2 | 0.0 | 91.83 Neigh | 0.85798 | 0.85798 | 0.85798 | 0.0 | 3.01 Comm | 0.54459 | 0.54459 | 0.54459 | 0.0 | 1.91 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.9254 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1414713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414713 -409.63609 -409.63609 -202.728 255.96746 121.23184 -985.3833 -409.63609 0 1414800 -409.63904 -409.63904 14.802817 3.6080068 29.60722 11.193223 -409.63904 0 1414900 -409.6391 -409.6391 -0.74371589 -0.81378683 -0.57363564 -0.84372521 -409.6391 0 1415000 -409.6391 -409.6391 0.1145202 -0.8709275 -0.51385834 1.7283464 -409.6391 0 1415100 -409.6391 -409.6391 -0.033642181 -0.026524501 -0.0066919789 -0.067710062 -409.6391 0 1415200 -409.6391 -409.6391 -0.002073447 -0.0036775575 0.010378841 -0.012921625 -409.6391 0 1415300 -409.6391 -409.6391 -0.0013269259 -0.0014596352 -0.00044936048 -0.002071782 -409.6391 0 1415400 -409.6391 -409.6391 -0.0014084812 -0.0018270872 -0.0019602273 -0.00043812892 -409.6391 0 1415441 -409.6391 -409.6391 -1.4184846e-05 5.0963238e-05 4.1091332e-05 -0.00013460911 -409.6391 0 Loop time of 33.9229 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 = -409.636091439 -409.639102457 -409.639102457 Force two-norm initial, final = 0.914417 3.45731e-07 Force max component initial, final = 0.837891 1.14481e-07 Final line search alpha, max atom move = 1 1.14481e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.203 | 31.203 | 31.203 | 0.0 | 91.98 Neigh | 0.91145 | 0.91145 | 0.91145 | 0.0 | 2.69 Comm | 0.60314 | 0.60314 | 0.60314 | 0.0 | 1.78 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.01 Other | | 1.203 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1415441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415441 -409.7168 -409.7168 -147.11167 95.49132 175.11645 -711.94278 -409.7168 0 1415500 -409.71832 -409.71832 41.940416 33.238625 5.3326945 87.24993 -409.71832 0 1415600 -409.71838 -409.71838 1.9687122 3.5244641 1.6143048 0.76736756 -409.71838 0 1415700 -409.71838 -409.71838 0.32385842 0.22186277 -0.086401116 0.8361136 -409.71838 0 1415800 -409.71838 -409.71838 0.22069519 0.85760949 0.1378077 -0.33333162 -409.71838 0 1415900 -409.71838 -409.71838 -0.0024593615 -0.0068270094 -0.020066442 0.019515367 -409.71838 0 1416000 -409.71838 -409.71838 -0.0016077275 -0.00057973487 -0.0019813385 -0.0022621091 -409.71838 0 1416100 -409.71838 -409.71838 -1.4027615e-05 -1.1436218e-05 2.9320106e-06 -3.3578636e-05 -409.71838 0 1416200 -409.71838 -409.71838 3.6777293e-07 -5.8704902e-06 2.2727702e-06 4.7010387e-06 -409.71838 0 1416272 -409.71838 -409.71838 5.363956e-09 2.9310298e-08 1.3843613e-08 -2.7062043e-08 -409.71838 0 Loop time of 38.3011 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 = -409.71679869 -409.718384633 -409.718384633 Force two-norm initial, final = 0.659724 5.02439e-11 Force max component initial, final = 0.605277 2.4914e-11 Final line search alpha, max atom move = 1 2.4914e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.695 | 35.695 | 35.695 | 0.0 | 93.20 Neigh | 0.72912 | 0.72912 | 0.72912 | 0.0 | 1.90 Comm | 0.65098 | 0.65098 | 0.65098 | 0.0 | 1.70 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.00 Other | | 1.224 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416272 -409.7605 -409.7605 -81.190179 -88.529886 225.9936 -381.03425 -409.7605 0 1416300 -409.76093 -409.76093 -10.955466 -2.6718032 -27.634591 -2.5600029 -409.76093 0 1416400 -409.76098 -409.76098 -3.6081965 -5.687681 -1.3784189 -3.7584894 -409.76098 0 1416500 -409.76099 -409.76099 1.2593838 0.53965057 3.0408354 0.19766534 -409.76099 0 1416600 -409.76099 -409.76099 0.73306002 -0.49352843 0.96895875 1.7237498 -409.76099 0 1416700 -409.76099 -409.76099 0.016447041 0.0058701341 0.012258837 0.031212153 -409.76099 0 1416800 -409.76099 -409.76099 0.00058359072 0.00032278437 0.001836122 -0.00040813426 -409.76099 0 1416900 -409.76099 -409.76099 -8.7591647e-06 -1.1914882e-05 -6.8768184e-06 -7.4857935e-06 -409.76099 0 1417000 -409.76099 -409.76099 2.2656239e-08 1.5983021e-07 -3.7158634e-08 -5.4702854e-08 -409.76099 0 1417064 -409.76099 -409.76099 -3.1687788e-08 2.5698496e-08 1.237585e-08 -1.3313771e-07 -409.76099 0 Loop time of 36.558 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760500926 -409.760987174 -409.760987174 Force two-norm initial, final = 0.399584 1.49348e-10 Force max component initial, final = 0.323908 1.13185e-10 Final line search alpha, max atom move = 1 1.13185e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.02 | 34.02 | 34.02 | 0.0 | 93.06 Neigh | 0.71936 | 0.71936 | 0.71936 | 0.0 | 1.97 Comm | 0.46421 | 0.46421 | 0.46421 | 0.0 | 1.27 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.01 Other | | 1.352 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1417064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417064 -409.76496 -409.76496 -9.1047167 -270.19354 275.36518 -32.48579 -409.76496 0 1417100 -409.76502 -409.76502 -1.5649041 -3.6872688 2.2348279 -3.2422714 -409.76502 0 1417200 -409.76502 -409.76502 -0.24679764 0.51377375 -1.7870268 0.53286014 -409.76502 0 1417300 -409.76502 -409.76502 -0.10353653 -0.19840171 -0.11150315 -0.00070471719 -409.76502 0 1417359 -409.76502 -409.76502 -0.020331401 -0.044996384 -0.039107386 0.023109568 -409.76502 0 Loop time of 13.4768 on 1 procs for 295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764956872 -409.765024248 -409.765024248 Force two-norm initial, final = 0.330364 5.63203e-05 Force max component initial, final = 0.234066 3.82533e-05 Final line search alpha, max atom move = 1 3.82533e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 94.34 Neigh | 0.072929 | 0.072929 | 0.072929 | 0.0 | 0.54 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 1.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.00 Other | | 0.5353 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417359 -409.73287 -409.73287 58.007656 -433.67569 313.4507 294.24796 -409.73287 0 1417400 -409.73322 -409.73322 -12.927083 8.7759907 -8.2745014 -39.282738 -409.73322 0 1417500 -409.73323 -409.73323 -0.68226126 -1.4539919 1.1868163 -1.7796082 -409.73323 0 1417600 -409.73323 -409.73323 0.0024269915 0.010464886 0.039859023 -0.043042934 -409.73323 0 1417700 -409.73323 -409.73323 -0.00559859 -0.015226867 0.0076830361 -0.0092519393 -409.73323 0 1417800 -409.73323 -409.73323 8.3810096e-07 -4.2758354e-08 1.7085093e-06 8.4855196e-07 -409.73323 0 1417900 -409.73323 -409.73323 2.8859787e-08 1.0358041e-08 4.3772378e-08 3.2448942e-08 -409.73323 0 1417921 -409.73323 -409.73323 -7.1090517e-09 -8.3789384e-09 -6.7142496e-09 -6.2339671e-09 -409.73323 0 Loop time of 25.7491 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 = -409.73287303 -409.733231709 -409.733231709 Force two-norm initial, final = 0.5263 1.61886e-11 Force max component initial, final = 0.368631 7.12429e-12 Final line search alpha, max atom move = 1 7.12429e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.032 | 24.032 | 24.032 | 0.0 | 93.33 Neigh | 0.32792 | 0.32792 | 0.32792 | 0.0 | 1.27 Comm | 0.51358 | 0.51358 | 0.51358 | 0.0 | 1.99 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.8741 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417921 -409.67113 -409.67113 113.70927 -556.05836 331.50023 565.68594 -409.67113 0 1418000 -409.6722 -409.6722 -26.820894 -29.225969 -41.799815 -9.4368995 -409.6722 0 1418100 -409.67221 -409.67221 2.4528839 1.9979502 3.4153969 1.9453047 -409.67221 0 1418200 -409.67221 -409.67221 0.025880978 0.24217781 -0.32729655 0.16276168 -409.67221 0 1418273 -409.67221 -409.67221 -0.047049395 -0.2343407 0.074647293 0.018545219 -409.67221 0 Loop time of 16.2289 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 = -409.671127258 -409.672205415 -409.672205415 Force two-norm initial, final = 0.748354 0.000223648 Force max component initial, final = 0.480864 0.000199281 Final line search alpha, max atom move = 1 0.000199281 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 91.98 Neigh | 0.37642 | 0.37642 | 0.37642 | 0.0 | 2.32 Comm | 0.26014 | 0.26014 | 0.26014 | 0.0 | 1.60 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.6646 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 1418273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418273 -409.58908 -409.58908 155.80102 -632.51867 337.87669 762.04505 -409.58908 0 1418300 -409.59078 -409.59078 26.179083 8.9756846 43.307 26.254566 -409.59078 0 1418400 -409.59091 -409.59091 -0.85028563 -3.3519735 0.72979623 0.071320385 -409.59091 0 1418500 -409.59091 -409.59091 0.10337809 -2.2220927 0.053554767 2.4786722 -409.59091 0 1418600 -409.59091 -409.59091 -0.0036182078 -0.022767038 -0.053299908 0.065212323 -409.59091 0 1418700 -409.59091 -409.59091 9.5534556e-05 0.0023175314 3.9895928e-05 -0.0020708236 -409.59091 0 1418800 -409.59091 -409.59091 5.7617531e-05 1.5374738e-05 8.815235e-05 6.9325507e-05 -409.59091 0 1418900 -409.59091 -409.59091 -1.8058981e-07 -2.3715424e-07 -2.1639981e-07 -8.8215383e-08 -409.59091 0 1419000 -409.59091 -409.59091 -1.6220796e-08 5.4109527e-09 -1.6796301e-08 -3.7277039e-08 -409.59091 0 1419065 -409.59091 -409.59091 1.0037603e-08 1.3126878e-08 1.095998e-08 6.0259519e-09 -409.59091 0 Loop time of 36.2652 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 = -409.589084173 -409.590909346 -409.590909346 Force two-norm initial, final = 0.915071 1.56946e-11 Force max component initial, final = 0.647838 1.11647e-11 Final line search alpha, max atom move = 1 1.11647e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.868 | 33.868 | 33.868 | 0.0 | 93.39 Neigh | 0.5269 | 0.5269 | 0.5269 | 0.0 | 1.45 Comm | 0.43424 | 0.43424 | 0.43424 | 0.0 | 1.20 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0018709 | 0.0018709 | 0.0018709 | 0.0 | 0.01 Other | | 1.434 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 1419065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419065 -409.66331 -409.66331 -137.92233 13.60524 234.44701 -661.81924 -409.66331 0 1419100 -409.66456 -409.66456 4.5934549 4.0115264 13.727348 -3.9585094 -409.66456 0 1419200 -409.66465 -409.66465 1.5143402 4.122564 -0.97313364 1.3935904 -409.66465 0 1419300 -409.66466 -409.66466 2.1975211 2.7829173 2.8174722 0.99217387 -409.66466 0 1419400 -409.66466 -409.66466 -2.0530688 -1.6091884 -1.9020732 -2.6479448 -409.66466 0 1419500 -409.66466 -409.66466 -0.0044716051 -0.020088883 -0.048266885 0.054940953 -409.66466 0 1419600 -409.66466 -409.66466 -0.00058082876 0.0028007439 -0.0069153101 0.0023720798 -409.66466 0 1419700 -409.66466 -409.66466 -0.0001010617 -0.0004893549 0.00019161718 -5.4473695e-06 -409.66466 0 1419800 -409.66466 -409.66466 -2.4819338e-06 -1.7337111e-06 -3.1929951e-06 -2.5190952e-06 -409.66466 0 1419877 -409.66466 -409.66466 -3.0203271e-09 -2.4693284e-09 3.0078873e-09 -9.5995402e-09 -409.66466 0 Loop time of 37.3224 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 = -409.663310241 -409.664656718 -409.664656718 Force two-norm initial, final = 0.625132 1.06515e-11 Force max component initial, final = 0.562701 8.16281e-12 Final line search alpha, max atom move = 1 8.16281e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.804 | 34.804 | 34.804 | 0.0 | 93.25 Neigh | 0.76211 | 0.76211 | 0.76211 | 0.0 | 2.04 Comm | 0.45789 | 0.45789 | 0.45789 | 0.0 | 1.23 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.00 Other | | 1.296 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1419877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419877 -409.57999 -409.57999 158.12023 -675.55391 378.38942 771.52518 -409.57999 0 1419900 -409.58169 -409.58169 52.186096 26.546733 -33.809267 163.82082 -409.58169 0 1420000 -409.58186 -409.58186 -5.2001679 -10.759722 2.9733886 -7.8141704 -409.58186 0 1420100 -409.58187 -409.58187 0.35260249 0.96993985 -1.271903 1.3597707 -409.58187 0 1420200 -409.58187 -409.58187 -0.60716521 -1.8826916 0.24237334 -0.18117732 -409.58187 0 1420300 -409.58187 -409.58187 -0.0079114208 -0.065049288 0.022400435 0.01891459 -409.58187 0 1420400 -409.58187 -409.58187 0.00019743374 0.0081001259 0.00066581305 -0.0081736378 -409.58187 0 1420409 -409.58187 -409.58187 -5.2216661e-05 0.00015012511 0.0022857614 -0.0025925365 -409.58187 0 Loop time of 24.7945 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 = -409.579987008 -409.581866175 -409.581866175 Force two-norm initial, final = 0.954365 3.11448e-06 Force max component initial, final = 0.655904 2.20372e-06 Final line search alpha, max atom move = 1 2.20372e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 92.66 Neigh | 0.65217 | 0.65217 | 0.65217 | 0.0 | 2.63 Comm | 0.33085 | 0.33085 | 0.33085 | 0.0 | 1.33 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.07 Other | | 0.8202 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1420409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420409 -409.49316 -409.49316 168.81422 -657.19908 347.63172 816.01001 -409.49316 0 1420500 -409.49516 -409.49516 -17.559931 -27.351586 -0.44928684 -24.878919 -409.49516 0 1420600 -409.49517 -409.49517 -0.5745522 1.8139993 -2.5218676 -1.0157883 -409.49517 0 1420700 -409.49517 -409.49517 1.0668819 1.7882597 1.720889 -0.3085029 -409.49517 0 1420800 -409.49517 -409.49517 0.11879988 0.062285116 0.22201778 0.07209674 -409.49517 0 1420900 -409.49517 -409.49517 -0.0045434609 -0.011496079 -0.00090065896 -0.0012336452 -409.49517 0 1421000 -409.49517 -409.49517 8.047126e-05 0.00024715163 0.00063607367 -0.00064181151 -409.49517 0 1421100 -409.49517 -409.49517 -8.4765416e-08 -8.124211e-07 -7.6921127e-07 1.3273361e-06 -409.49517 0 1421200 -409.49517 -409.49517 1.1777514e-09 -7.9616758e-08 3.7437473e-08 4.5712539e-08 -409.49517 0 1421203 -409.49517 -409.49517 1.9191869e-08 2.930725e-08 5.5026592e-09 2.2765696e-08 -409.49517 0 Loop time of 36.227 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 = -409.493155505 -409.4951745 -409.4951745 Force two-norm initial, final = 0.965886 3.67936e-11 Force max component initial, final = 0.693809 2.49297e-11 Final line search alpha, max atom move = 1 2.49297e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.833 | 33.833 | 33.833 | 0.0 | 93.39 Neigh | 0.49734 | 0.49734 | 0.49734 | 0.0 | 1.37 Comm | 0.531 | 0.531 | 0.531 | 0.0 | 1.47 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022118 | 0.022118 | 0.022118 | 0.0 | 0.06 Other | | 1.344 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421203 -409.41078 -409.41078 159.69828 -599.04312 300.41457 777.7234 -409.41078 0 1421300 -409.41257 -409.41257 6.1721331 -3.9959101 10.752635 11.759674 -409.41257 0 1421400 -409.41258 -409.41258 -0.58137161 0.017223846 0.20358871 -1.9649274 -409.41258 0 1421500 -409.41258 -409.41258 0.061447495 -0.082119008 0.26769783 -0.0012363337 -409.41258 0 1421600 -409.41258 -409.41258 -0.0060216367 -0.0035988435 -0.0071846918 -0.0072813749 -409.41258 0 1421700 -409.41258 -409.41258 -0.00021346651 -0.00027947867 -0.00014780318 -0.00021311769 -409.41258 0 1421800 -409.41258 -409.41258 -1.5346859e-07 -1.2211435e-07 -1.954197e-07 -1.4287172e-07 -409.41258 0 1421900 -409.41258 -409.41258 1.6768835e-08 -7.2622696e-09 3.1871401e-08 2.5697374e-08 -409.41258 0 1421950 -409.41258 -409.41258 2.0974694e-09 -1.3186693e-10 1.8439827e-09 4.5802924e-09 -409.41258 0 Loop time of 34.1697 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 = -409.410775457 -409.412576918 -409.412576918 Force two-norm initial, final = 0.899588 8.81049e-12 Force max component initial, final = 0.661345 3.89444e-12 Final line search alpha, max atom move = 1 3.89444e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.947 | 31.947 | 31.947 | 0.0 | 93.50 Neigh | 0.486 | 0.486 | 0.486 | 0.0 | 1.42 Comm | 0.47711 | 0.47711 | 0.47711 | 0.0 | 1.40 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.00 Other | | 1.257 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1421950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421950 -409.33914 -409.33914 140.3688 -505.48303 245.48647 681.10295 -409.33914 0 1422000 -409.34043 -409.34043 -92.124851 -11.931614 -204.5813 -59.861641 -409.34043 0 1422100 -409.34049 -409.34049 2.3707307 4.1560886 -13.550536 16.50664 -409.34049 0 1422200 -409.3405 -409.3405 0.83036693 -1.1076033 1.5677877 2.0309163 -409.3405 0 1422300 -409.3405 -409.3405 0.08645036 -0.26839207 0.48916031 0.038582834 -409.3405 0 1422400 -409.3405 -409.3405 0.0041465664 0.0060060175 0.0029944774 0.0034392044 -409.3405 0 1422500 -409.3405 -409.3405 -2.6760736e-06 -3.6815873e-05 3.5357597e-06 2.5251892e-05 -409.3405 0 1422600 -409.3405 -409.3405 -2.3516782e-08 1.7903532e-07 2.9700555e-07 -5.4659122e-07 -409.3405 0 1422700 -409.3405 -409.3405 -2.4509688e-09 -1.585239e-09 -9.7858583e-09 4.018191e-09 -409.3405 0 1422704 -409.3405 -409.3405 1.3489822e-08 1.5640979e-08 1.1374674e-08 1.3453811e-08 -409.3405 0 Loop time of 34.851 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 = -409.339140205 -409.340498401 -409.340498401 Force two-norm initial, final = 0.774442 2.61737e-11 Force max component initial, final = 0.579259 1.33068e-11 Final line search alpha, max atom move = 1 1.33068e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.386 | 32.386 | 32.386 | 0.0 | 92.93 Neigh | 0.7385 | 0.7385 | 0.7385 | 0.0 | 2.12 Comm | 0.45238 | 0.45238 | 0.45238 | 0.0 | 1.30 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.00 Other | | 1.272 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1422704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422704 -409.28297 -409.28297 112.62199 -385.63091 185.15031 538.34657 -409.28297 0 1422800 -409.2838 -409.2838 4.3886957 0.51784937 22.757495 -10.109257 -409.2838 0 1422900 -409.28381 -409.28381 -0.93457185 -2.2494233 -2.2554102 1.701118 -409.28381 0 1423000 -409.28381 -409.28381 -0.073779926 0.027669985 0.33152891 -0.58053867 -409.28381 0 1423100 -409.28381 -409.28381 0.17522365 0.18907669 0.22034317 0.11625109 -409.28381 0 1423200 -409.28381 -409.28381 0.0030097799 0.0056823395 0.0053926335 -0.0020456333 -409.28381 0 1423300 -409.28381 -409.28381 -4.9747461e-05 -0.0005542877 0.00092503472 -0.0005199894 -409.28381 0 1423400 -409.28381 -409.28381 -0.00010657786 -7.1325111e-05 -8.8781671e-05 -0.0001596268 -409.28381 0 1423489 -409.28381 -409.28381 4.1005019e-09 2.8340055e-09 -1.3370162e-08 2.2837662e-08 -409.28381 0 Loop time of 35.9421 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 = -409.282967806 -409.283805612 -409.283805612 Force two-norm initial, final = 0.603492 2.60797e-11 Force max component initial, final = 0.457902 1.94236e-11 Final line search alpha, max atom move = 1 1.94236e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.58 | 33.58 | 33.58 | 0.0 | 93.43 Neigh | 0.47518 | 0.47518 | 0.47518 | 0.0 | 1.32 Comm | 0.59046 | 0.59046 | 0.59046 | 0.0 | 1.64 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.00 Other | | 1.294 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423489 -409.24551 -409.24551 72.416328 -257.50465 117.74546 357.00818 -409.24551 0 1423500 -409.24581 -409.24581 -16.940756 -28.848201 -80.342037 58.367971 -409.24581 0 1423600 -409.24589 -409.24589 0.24814349 1.183184 -1.1656508 0.7268973 -409.24589 0 1423700 -409.24589 -409.24589 -0.20171861 0.013473565 -0.71955341 0.10092403 -409.24589 0 1423800 -409.24589 -409.24589 0.01574108 0.026048249 0.0051804438 0.015994547 -409.24589 0 1423900 -409.24589 -409.24589 5.7752501e-06 -0.00066255099 -0.00022961131 0.00090948805 -409.24589 0 1423965 -409.24589 -409.24589 -6.7413487e-06 -1.8361968e-05 3.4894905e-06 -5.3515688e-06 -409.24589 0 Loop time of 21.9987 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 = -409.245512129 -409.245887976 -409.245887976 Force two-norm initial, final = 0.400231 1.66244e-08 Force max component initial, final = 0.30369 1.56223e-08 Final line search alpha, max atom move = 1 1.56223e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 92.23 Neigh | 0.5563 | 0.5563 | 0.5563 | 0.0 | 2.53 Comm | 0.24681 | 0.24681 | 0.24681 | 0.0 | 1.12 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.00 Other | | 0.9051 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1423965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423965 -409.22874 -409.22874 35.904854 -111.11085 53.704727 165.12069 -409.22874 0 1424000 -409.22882 -409.22882 2.7257058 3.4850152 8.4819815 -3.7898793 -409.22882 0 1424100 -409.22882 -409.22882 1.1930844 0.35509321 2.5957932 0.62836684 -409.22882 0 1424200 -409.22882 -409.22882 -0.026083679 -0.091560198 -0.0090228489 0.02233201 -409.22882 0 1424300 -409.22882 -409.22882 -0.14095121 -0.2626002 -0.085013925 -0.075239509 -409.22882 0 1424400 -409.22882 -409.22882 -0.00071568284 -0.0034527248 -0.0020780797 0.0033837559 -409.22882 0 1424500 -409.22882 -409.22882 -1.030627e-05 -7.9596512e-05 -0.00010643937 0.00015511707 -409.22882 0 1424579 -409.22882 -409.22882 7.5823507e-06 4.7090883e-06 1.3602662e-05 4.4353021e-06 -409.22882 0 Loop time of 28.0483 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 = -409.228738363 -409.228822439 -409.228822439 Force two-norm initial, final = 0.181544 2.7548e-08 Force max component initial, final = 0.140469 1.15719e-08 Final line search alpha, max atom move = 1 1.15719e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.441 | 26.441 | 26.441 | 0.0 | 94.27 Neigh | 0.30853 | 0.30853 | 0.30853 | 0.0 | 1.10 Comm | 0.2989 | 0.2989 | 0.2989 | 0.0 | 1.07 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.00 Other | | 0.9984 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1424579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424579 -409.23343 -409.23343 -9.6830081 31.454355 -14.550637 -45.952742 -409.23343 0 1424600 -409.23344 -409.23344 4.7530498 3.5296898 9.7764158 0.95304382 -409.23344 0 1424700 -409.23345 -409.23345 2.3798766 1.1961948 3.5596473 2.3837877 -409.23345 0 1424800 -409.23345 -409.23345 0.92597022 -0.63677572 1.6777126 1.7369738 -409.23345 0 1424900 -409.23345 -409.23345 0.66751485 1.0366809 0.0049072646 0.96095638 -409.23345 0 1425000 -409.23345 -409.23345 0.0080598429 0.062740393 0.027738182 -0.066299046 -409.23345 0 1425100 -409.23345 -409.23345 4.4309494e-05 0.00024112817 0.00022752598 -0.00033572567 -409.23345 0 1425200 -409.23345 -409.23345 6.0110014e-06 -1.1863424e-05 1.0006868e-05 1.988956e-05 -409.23345 0 1425300 -409.23345 -409.23345 -1.4247641e-07 8.8194766e-07 -8.344136e-07 -4.7496328e-07 -409.23345 0 1425366 -409.23345 -409.23345 -2.1693564e-08 -7.5482711e-09 4.3173866e-09 -6.1849807e-08 -409.23345 0 Loop time of 35.615 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 = -409.233431148 -409.23344582 -409.23344582 Force two-norm initial, final = 0.0528499 6.50818e-11 Force max component initial, final = 0.0390934 5.26178e-11 Final line search alpha, max atom move = 1 5.26178e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.778 | 33.778 | 33.778 | 0.0 | 94.84 Neigh | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.34 Comm | 0.4526 | 0.4526 | 0.4526 | 0.0 | 1.27 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0017724 | 0.0017724 | 0.0017724 | 0.0 | 0.00 Other | | 1.26 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1425366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425366 -409.25935 -409.25935 -48.888441 174.9827 -78.886076 -242.76195 -409.25935 0 1425400 -409.25952 -409.25952 2.0103425 0.085356939 2.6904116 3.2552589 -409.25952 0 1425500 -409.25953 -409.25953 -0.065326426 -0.14930725 -0.38374948 0.33707746 -409.25953 0 1425600 -409.25953 -409.25953 0.20819311 0.24441986 -0.076327988 0.45648746 -409.25953 0 1425700 -409.25953 -409.25953 0.022085638 0.0096660598 0.033223353 0.023367502 -409.25953 0 1425800 -409.25953 -409.25953 -8.7753433e-07 -7.6912442e-06 -2.3948411e-05 2.9007052e-05 -409.25953 0 1425895 -409.25953 -409.25953 2.6592758e-09 -1.1608832e-07 2.6714191e-07 -1.4307577e-07 -409.25953 0 Loop time of 24.2485 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.2593489 -409.259530454 -409.259530454 Force two-norm initial, final = 0.272118 2.82837e-10 Force max component initial, final = 0.206523 2.27263e-10 Final line search alpha, max atom move = 1 2.27263e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.643 | 22.643 | 22.643 | 0.0 | 93.38 Neigh | 0.26803 | 0.26803 | 0.26803 | 0.0 | 1.11 Comm | 0.31077 | 0.31077 | 0.31077 | 0.0 | 1.28 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.042191 | 0.042191 | 0.042191 | 0.0 | 0.17 Other | | 0.9842 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1425895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425895 -409.30517 -409.30517 -85.717104 311.61265 -142.69572 -426.06824 -409.30517 0 1425900 -409.30552 -409.30552 -81.241391 -27.680926 -164.10733 -51.935916 -409.30552 0 1426000 -409.30571 -409.30571 -27.178719 -17.744283 -34.807478 -28.984396 -409.30571 0 1426100 -409.30571 -409.30571 0.045506446 -0.096665996 -0.22583235 0.45901768 -409.30571 0 1426200 -409.30571 -409.30571 -0.0084199074 -0.015772539 -0.013087832 0.0036006495 -409.30571 0 1426295 -409.30571 -409.30571 -9.0146941e-06 -0.00018702842 0.00039494285 -0.00023495851 -409.30571 0 Loop time of 18.6148 on 1 procs for 400 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.305165697 -409.305712471 -409.305712471 Force two-norm initial, final = 0.480072 8.39537e-07 Force max component initial, final = 0.362451 3.35972e-07 Final line search alpha, max atom move = 1 3.35972e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.209 | 17.209 | 17.209 | 0.0 | 92.45 Neigh | 0.45468 | 0.45468 | 0.45468 | 0.0 | 2.44 Comm | 0.25407 | 0.25407 | 0.25407 | 0.0 | 1.36 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.01 Other | | 0.6959 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1426295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426295 -409.36835 -409.36835 -120.32737 428.34635 -203.79203 -585.53642 -409.36835 0 1426300 -409.36903 -409.36903 -111.79265 -38.700405 -224.45507 -72.222471 -409.36903 0 1426400 -409.36938 -409.36938 0.048048438 -2.1591056 0.63068744 1.6725635 -409.36938 0 1426500 -409.36938 -409.36938 -0.51052686 -1.0664451 -1.1070249 0.64188936 -409.36938 0 1426600 -409.36938 -409.36938 -0.47617934 0.61037456 -0.95351723 -1.0853953 -409.36938 0 1426700 -409.36938 -409.36938 -0.0012803937 0.0021510333 0.14981936 -0.15581157 -409.36938 0 1426800 -409.36938 -409.36938 0.00082817392 0.00087811605 0.00065654668 0.00094985902 -409.36938 0 1426802 -409.36938 -409.36938 -0.00010286903 -0.0002412036 0.00011339291 -0.00018079641 -409.36938 0 Loop time of 23.4283 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 = -409.368349464 -409.369383542 -409.369383542 Force two-norm initial, final = 0.661202 4.14027e-07 Force max component initial, final = 0.498071 2.05113e-07 Final line search alpha, max atom move = 1 2.05113e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 91.86 Neigh | 0.62823 | 0.62823 | 0.62823 | 0.0 | 2.68 Comm | 0.352 | 0.352 | 0.352 | 0.0 | 1.50 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.017508 | 0.017508 | 0.017508 | 0.0 | 0.07 Other | | 0.9091 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1426802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426802 -409.44505 -409.44505 -146.99239 526.74384 -261.24302 -706.47799 -409.44505 0 1426900 -409.44657 -409.44657 0.56339223 4.422718 -0.74175215 -1.9907892 -409.44657 0 1427000 -409.44657 -409.44657 -0.18070538 -0.20132522 -0.25956451 -0.081226417 -409.44657 0 1427100 -409.44657 -409.44657 -0.42154329 -1.4626296 -0.16421094 0.36221068 -409.44657 0 1427200 -409.44657 -409.44657 0.025593962 0.077868558 -0.017974207 0.016887536 -409.44657 0 1427300 -409.44657 -409.44657 -0.00021069168 0.010741915 -0.010117531 -0.0012564591 -409.44657 0 1427390 -409.44657 -409.44657 1.5884868e-06 -1.201585e-06 2.6201614e-06 3.3468838e-06 -409.44657 0 Loop time of 27.3023 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 = -409.445049111 -409.446574683 -409.446574683 Force two-norm initial, final = 0.805815 1.96555e-08 Force max component initial, final = 0.600884 3.78656e-09 Final line search alpha, max atom move = 1 3.78656e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.168 | 25.168 | 25.168 | 0.0 | 92.18 Neigh | 0.68755 | 0.68755 | 0.68755 | 0.0 | 2.52 Comm | 0.32018 | 0.32018 | 0.32018 | 0.0 | 1.17 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.08 Other | | 1.105 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1427390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427390 -409.52989 -409.52989 -154.51287 611.4576 -307.96593 -767.03028 -409.52989 0 1427400 -409.53128 -409.53128 190.21289 548.77008 50.479231 -28.61065 -409.53128 0 1427500 -409.53175 -409.53175 5.6780013 1.8927098 7.7463108 7.3949832 -409.53175 0 1427600 -409.53175 -409.53175 -0.45672296 1.1445948 -0.47302687 -2.0417368 -409.53175 0 1427700 -409.53175 -409.53175 -0.25747499 -0.15078744 -0.63934662 0.017709087 -409.53175 0 1427800 -409.53175 -409.53175 -0.044930674 0.0036178014 -0.10694832 -0.031461502 -409.53175 0 1427820 -409.53175 -409.53175 -0.040303908 0.0084018125 -0.056302622 -0.073010916 -409.53175 0 Loop time of 20.149 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.529889181 -409.531752605 -409.531752605 Force two-norm initial, final = 0.90028 8.89331e-05 Force max component initial, final = 0.652304 6.20984e-05 Final line search alpha, max atom move = 1 6.20984e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 91.00 Neigh | 0.7155 | 0.7155 | 0.7155 | 0.0 | 3.55 Comm | 0.23858 | 0.23858 | 0.23858 | 0.0 | 1.18 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.00 Other | | 0.8589 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1427820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427820 -409.61586 -409.61586 -161.49671 641.79069 -350.70876 -775.57208 -409.61586 0 1427900 -409.61773 -409.61773 -40.69118 -64.560158 -23.512484 -34.000898 -409.61773 0 1428000 -409.6178 -409.6178 -3.0855294 -0.29524433 -3.9301541 -5.03119 -409.6178 0 1428100 -409.6178 -409.6178 -1.4422834 -1.9556633 -1.5863922 -0.78479479 -409.6178 0 1428200 -409.6178 -409.6178 0.070691403 0.18063138 0.12373804 -0.092295203 -409.6178 0 1428300 -409.6178 -409.6178 0.0011919648 0.00037901161 0.0017784913 0.0014183916 -409.6178 0 1428400 -409.6178 -409.6178 0.00012084068 4.9103682e-05 0.00054023335 -0.00022681501 -409.6178 0 1428500 -409.6178 -409.6178 -1.9823808e-07 -9.2402034e-08 -5.2188965e-08 -4.5012323e-07 -409.6178 0 1428600 -409.6178 -409.6178 -5.6939796e-08 -1.4323238e-07 -5.5056306e-08 2.7469294e-08 -409.6178 0 1428700 -409.6178 -409.6178 -3.1658462e-08 5.5282584e-08 -1.317437e-07 -1.8514267e-08 -409.6178 0 1428768 -409.6178 -409.6178 4.4143387e-09 -1.1957419e-09 -3.9095514e-09 1.8348309e-08 -409.6178 0 Loop time of 43.6355 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615860791 -409.617800447 -409.617800447 Force two-norm initial, final = 0.931941 1.65665e-11 Force max component initial, final = 0.659481 1.56039e-11 Final line search alpha, max atom move = 1 1.56039e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.575 | 40.575 | 40.575 | 0.0 | 92.99 Neigh | 0.86288 | 0.86288 | 0.86288 | 0.0 | 1.98 Comm | 0.50202 | 0.50202 | 0.50202 | 0.0 | 1.15 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 0.00 Other | | 1.693 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1428768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428768 -409.69444 -409.69444 -144.23778 643.6346 -373.96911 -702.37882 -409.69444 0 1428800 -409.6959 -409.6959 11.657236 -37.115881 39.145775 32.941816 -409.6959 0 1428900 -409.6961 -409.6961 -1.3675153 0.13274043 -0.71875554 -3.5165309 -409.6961 0 1429000 -409.6961 -409.6961 0.42536451 1.131641 0.19178621 -0.047333625 -409.6961 0 1429100 -409.6961 -409.6961 -0.07592907 -0.13942578 -0.073520166 -0.014841262 -409.6961 0 1429200 -409.6961 -409.6961 -0.0064135872 0.0029837817 -0.023663846 0.0014393026 -409.6961 0 1429300 -409.6961 -409.6961 4.825754e-05 2.0291243e-05 5.1258379e-05 7.3222996e-05 -409.6961 0 1429394 -409.6961 -409.6961 -1.9580431e-06 -8.7098479e-06 1.2701581e-05 -9.8658626e-06 -409.6961 0 Loop time of 29.2444 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694444735 -409.696097279 -409.696097279 Force two-norm initial, final = 0.892213 1.56809e-08 Force max component initial, final = 0.597164 1.08e-08 Final line search alpha, max atom move = 1 1.08e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.099 | 27.099 | 27.099 | 0.0 | 92.66 Neigh | 0.79607 | 0.79607 | 0.79607 | 0.0 | 2.72 Comm | 0.32564 | 0.32564 | 0.32564 | 0.0 | 1.11 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.00 Other | | 1.022 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429394 -409.75607 -409.75607 -112.58984 597.25232 -385.56956 -549.45228 -409.75607 0 1429400 -409.75679 -409.75679 -54.247489 2.0474373 1.0283665 -165.81827 -409.75679 0 1429500 -409.75712 -409.75712 -3.8888538 2.2091478 -6.5139678 -7.3617414 -409.75712 0 1429600 -409.75714 -409.75714 0.317219 -0.48595682 -0.19080731 1.6284211 -409.75714 0 1429700 -409.75714 -409.75714 0.050664916 -0.019989814 -0.56208801 0.73407258 -409.75714 0 1429800 -409.75714 -409.75714 -0.00021278565 0.00082103492 0.00042708824 -0.0018864801 -409.75714 0 1429900 -409.75714 -409.75714 -1.194485e-05 -1.3922906e-05 -2.0043779e-05 -1.867864e-06 -409.75714 0 1430000 -409.75714 -409.75714 -1.7309772e-07 -2.7865425e-07 -2.5139636e-07 1.0757452e-08 -409.75714 0 1430100 -409.75714 -409.75714 -1.113616e-09 -1.9254054e-10 -1.9995912e-09 -1.1487163e-09 -409.75714 0 1430113 -409.75714 -409.75714 3.6794425e-09 1.5403871e-09 2.2754099e-09 7.2225304e-09 -409.75714 0 Loop time of 33.3326 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 = -409.756065684 -409.757135693 -409.757135693 Force two-norm initial, final = 0.779392 7.54578e-12 Force max component initial, final = 0.507725 6.14053e-12 Final line search alpha, max atom move = 1 6.14053e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.906 | 30.906 | 30.906 | 0.0 | 92.72 Neigh | 0.80057 | 0.80057 | 0.80057 | 0.0 | 2.40 Comm | 0.44848 | 0.44848 | 0.44848 | 0.0 | 1.35 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.00 Other | | 1.176 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430113 -409.79119 -409.79119 -64.570403 501.37652 -381.2417 -313.84602 -409.79119 0 1430200 -409.79161 -409.79161 2.6346796 1.1057839 2.2091765 4.5890783 -409.79161 0 1430300 -409.79162 -409.79162 -0.13221641 1.2810775 0.76943446 -2.4471612 -409.79162 0 1430400 -409.79162 -409.79162 0.12041821 0.22542833 0.1299021 0.0059242218 -409.79162 0 1430500 -409.79162 -409.79162 -0.11052098 -0.24111285 -0.12393807 0.033487997 -409.79162 0 1430600 -409.79162 -409.79162 2.5603154e-05 9.8444645e-05 -0.00013203603 0.00011040084 -409.79162 0 1430700 -409.79162 -409.79162 -1.9176265e-07 -1.1743269e-06 3.6888492e-06 -3.0898102e-06 -409.79162 0 1430800 -409.79162 -409.79162 3.109439e-09 8.3903459e-09 5.2986056e-10 4.081106e-10 -409.79162 0 1430869 -409.79162 -409.79162 3.5227327e-09 -7.8749045e-10 5.310394e-09 6.0452946e-09 -409.79162 0 Loop time of 34.5225 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791192912 -409.791616108 -409.791616108 Force two-norm initial, final = 0.605039 8.40598e-12 Force max component initial, final = 0.426182 5.13897e-12 Final line search alpha, max atom move = 1 5.13897e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.354 | 32.354 | 32.354 | 0.0 | 93.72 Neigh | 0.39454 | 0.39454 | 0.39454 | 0.0 | 1.14 Comm | 0.31764 | 0.31764 | 0.31764 | 0.0 | 0.92 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.00 Other | | 1.454 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1430869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430869 -409.79193 -409.79193 1.5861662 368.01034 -356.30068 -6.9511616 -409.79193 0 1430900 -409.79201 -409.79201 -1.6155431 -16.153916 0.82345055 10.483836 -409.79201 0 1431000 -409.79202 -409.79202 0.32093193 0.18175903 0.6784424 0.10259436 -409.79202 0 1431100 -409.79202 -409.79202 -0.12897067 -0.13209877 0.1027053 -0.35751856 -409.79202 0 1431200 -409.79202 -409.79202 -0.0097048042 -0.032726362 0.020466215 -0.016854265 -409.79202 0 1431300 -409.79202 -409.79202 -7.497242e-05 -7.6300526e-05 -6.5787289e-05 -8.2829446e-05 -409.79202 0 1431400 -409.79202 -409.79202 -3.4099762e-07 -1.3968371e-06 -5.2894164e-08 4.267384e-07 -409.79202 0 1431490 -409.79202 -409.79202 -2.7008496e-09 -1.4237166e-08 1.9524695e-09 4.1821478e-09 -409.79202 0 Loop time of 28.1433 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 = -409.791927209 -409.792016016 -409.792016016 Force two-norm initial, final = 0.436244 1.53672e-11 Force max component initial, final = 0.312802 1.20989e-11 Final line search alpha, max atom move = 1 1.20989e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.561 | 26.561 | 26.561 | 0.0 | 94.38 Neigh | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.43 Comm | 0.43127 | 0.43127 | 0.43127 | 0.0 | 1.53 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.00 Other | | 1.027 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1431490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431490 -409.75387 -409.75387 72.003784 195.46748 -319.94644 340.49031 -409.75387 0 1431500 -409.75419 -409.75419 -9.7234113 -1.507959 3.6672558 -31.329531 -409.75419 0 1431600 -409.75427 -409.75427 -9.1624771 -24.514747 -4.7048171 1.7321326 -409.75427 0 1431700 -409.75428 -409.75428 -0.53732545 -1.519614 0.81417218 -0.90653454 -409.75428 0 1431800 -409.75428 -409.75428 -0.77712818 0.14963976 -0.9384645 -1.5425598 -409.75428 0 1431900 -409.75428 -409.75428 0.10581211 0.049751946 0.0070024156 0.26068197 -409.75428 0 1432000 -409.75428 -409.75428 0.052802499 0.047640941 0.048218204 0.062548353 -409.75428 0 1432100 -409.75428 -409.75428 0.0006553638 0.0038919751 -0.0016179426 -0.00030794108 -409.75428 0 1432200 -409.75428 -409.75428 -0.00015019511 -0.00013048066 -0.00015681307 -0.00016329161 -409.75428 0 1432300 -409.75428 -409.75428 -1.5179057e-07 -2.1691764e-07 8.523363e-08 -3.2368768e-07 -409.75428 0 1432360 -409.75428 -409.75428 1.2836727e-08 9.4081123e-08 -2.6676935e-08 -2.8894006e-08 -409.75428 0 Loop time of 39.8575 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753865931 -409.75427779 -409.75427779 Force two-norm initial, final = 0.442083 8.74247e-11 Force max component initial, final = 0.289411 7.99642e-11 Final line search alpha, max atom move = 1 7.99642e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.191 | 37.191 | 37.191 | 0.0 | 93.31 Neigh | 0.5566 | 0.5566 | 0.5566 | 0.0 | 1.40 Comm | 0.48566 | 0.48566 | 0.48566 | 0.0 | 1.22 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.05 Other | | 1.606 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9297 ave 9297 max 9297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432360 -409.6773 -409.6773 144.73397 9.6924735 -267.77251 692.28195 -409.6773 0 1432400 -409.6787 -409.6787 -1.0059659 3.9401709 -22.883296 15.925227 -409.6787 0 1432500 -409.67878 -409.67878 -1.5342053 -1.7317566 1.8090831 -4.6799425 -409.67878 0 1432600 -409.67878 -409.67878 -0.72349384 -0.0026387956 -3.4599946 1.2921519 -409.67878 0 1432700 -409.67878 -409.67878 -1.4818499 -1.7105468 -1.5569201 -1.1780827 -409.67878 0 1432800 -409.67878 -409.67878 -0.16241359 -0.26853059 -0.1995026 -0.019207592 -409.67878 0 1432900 -409.67878 -409.67878 -0.0045396143 -0.02855308 -0.026641659 0.041575896 -409.67878 0 1433000 -409.67878 -409.67878 0.00065901305 0.00056760233 4.2321776e-05 0.001367115 -409.67878 0 1433029 -409.67878 -409.67878 -0.0003203139 -0.0022192275 -0.0013715412 0.0026298269 -409.67878 0 Loop time of 31.0767 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 = -409.6773004 -409.678780511 -409.678780511 Force two-norm initial, final = 0.661365 3.19746e-06 Force max component initial, final = 0.58846 2.23515e-06 Final line search alpha, max atom move = 1 2.23515e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.438 | 28.438 | 28.438 | 0.0 | 91.51 Neigh | 0.83121 | 0.83121 | 0.83121 | 0.0 | 2.67 Comm | 0.66068 | 0.66068 | 0.66068 | 0.0 | 2.13 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.07 Other | | 1.124 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1433029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433029 -409.56732 -409.56732 211.35782 -171.92915 -209.52288 1015.5255 -409.56732 0 1433100 -409.57032 -409.57032 -1.0032016 4.110339 7.3207863 -14.44073 -409.57032 0 1433200 -409.57037 -409.57037 1.587482 9.6175659 -1.6412259 -3.213894 -409.57037 0 1433300 -409.57037 -409.57037 -0.10899304 0.11588042 -0.39590629 -0.046953251 -409.57037 0 1433400 -409.57037 -409.57037 -0.065411252 -0.0087255617 -0.1547143 -0.032793895 -409.57037 0 1433443 -409.57037 -409.57037 -0.0062160819 -0.0044708721 -0.012844567 -0.001332807 -409.57037 0 Loop time of 19.3709 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 = -409.567323225 -409.570366117 -409.570366117 Force two-norm initial, final = 0.938431 2.77419e-05 Force max component initial, final = 0.863323 1.09218e-05 Final line search alpha, max atom move = 1 1.09218e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.753 | 17.753 | 17.753 | 0.0 | 91.65 Neigh | 0.6627 | 0.6627 | 0.6627 | 0.0 | 3.42 Comm | 0.30264 | 0.30264 | 0.30264 | 0.0 | 1.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.00 Other | | 0.6511 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1433443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433443 -409.4324 -409.4324 259.4524 -333.35693 -155.80125 1267.5154 -409.4324 0 1433500 -409.43688 -409.43688 19.721729 72.751735 -23.859325 10.272776 -409.43688 0 1433600 -409.437 -409.437 1.2096396 3.6745913 -3.5304501 3.4847775 -409.437 0 1433700 -409.437 -409.437 1.4184069 2.0898541 0.61516409 1.5502025 -409.437 0 1433800 -409.43701 -409.43701 0.36033157 0.47803696 0.3719489 0.23100884 -409.43701 0 1433900 -409.43701 -409.43701 0.57445139 0.044713759 0.91710039 0.76154002 -409.43701 0 1434000 -409.43701 -409.43701 0.1214593 0.37145467 -0.098344339 0.091267572 -409.43701 0 1434100 -409.43701 -409.43701 0.0466802 0.04013011 0.07046572 0.029444771 -409.43701 0 1434200 -409.43701 -409.43701 0.015113385 0.023425017 0.027621207 -0.005706069 -409.43701 0 1434300 -409.43701 -409.43701 1.3861092e-05 -3.088038e-06 -4.0584025e-06 4.8729716e-05 -409.43701 0 1434400 -409.43701 -409.43701 1.7125822e-08 1.0096999e-08 2.0049462e-08 2.1231004e-08 -409.43701 0 1434470 -409.43701 -409.43701 -1.2063069e-10 2.8986902e-09 -5.9204286e-09 2.6598463e-09 -409.43701 0 Loop time of 47.1291 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.432397709 -409.437005435 -409.437005435 Force two-norm initial, final = 1.17731 7.51543e-12 Force max component initial, final = 1.07773 5.03498e-12 Final line search alpha, max atom move = 1 5.03498e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.888 | 43.888 | 43.888 | 0.0 | 93.12 Neigh | 0.8532 | 0.8532 | 0.8532 | 0.0 | 1.81 Comm | 0.68882 | 0.68882 | 0.68882 | 0.0 | 1.46 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.00 Other | | 1.697 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1434470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434470 -409.28256 -409.28256 291.21944 -456.28739 -107.86176 1437.8075 -409.28256 0 1434500 -409.2879 -409.2879 10.924774 196.59436 -86.661566 -77.158477 -409.2879 0 1434600 -409.2883 -409.2883 7.1559054 8.4857899 5.1371251 7.8448011 -409.2883 0 1434700 -409.2883 -409.2883 -1.278638 -2.6117975 -1.013266 -0.21085037 -409.2883 0 1434800 -409.2883 -409.2883 -0.070708049 -0.10352691 -0.023894912 -0.084702324 -409.2883 0 1434900 -409.2883 -409.2883 7.7225207e-06 -0.00090740152 0.00061870786 0.00031186122 -409.2883 0 1435000 -409.2883 -409.2883 -6.3799221e-08 -3.4086763e-07 3.3428215e-07 -1.8481219e-07 -409.2883 0 1435069 -409.2883 -409.2883 2.8396079e-09 -8.9161404e-10 1.9951482e-09 7.4152895e-09 -409.2883 0 Loop time of 27.9024 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 = -409.282555769 -409.288301692 -409.288301692 Force two-norm initial, final = 1.34697 1.14111e-11 Force max component initial, final = 1.22277 6.30495e-12 Final line search alpha, max atom move = 1 6.30495e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 91.57 Neigh | 0.77699 | 0.77699 | 0.77699 | 0.0 | 2.78 Comm | 0.38026 | 0.38026 | 0.38026 | 0.0 | 1.36 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.00 Other | | 1.194 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1435069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435069 -409.12763 -409.12763 304.81552 -532.61121 -68.057627 1515.1154 -409.12763 0 1435100 -409.13339 -409.13339 9.76802 22.918934 16.798667 -10.413541 -409.13339 0 1435200 -409.13383 -409.13383 0.14239769 0.1520656 0.22174828 0.053379178 -409.13383 0 1435300 -409.13384 -409.13384 -1.9855503 -4.1162738 -1.7875815 -0.052795683 -409.13384 0 1435400 -409.13384 -409.13384 -0.49040571 -1.7776636 -0.68386983 0.99031636 -409.13384 0 1435500 -409.13384 -409.13384 -0.076541189 -0.059320702 0.030392703 -0.20069557 -409.13384 0 1435600 -409.13384 -409.13384 0.038237398 0.11739383 -0.077190057 0.074508424 -409.13384 0 1435700 -409.13384 -409.13384 -0.0026707846 -0.007381026 0.0051144431 -0.0057457711 -409.13384 0 1435800 -409.13384 -409.13384 -0.0057667077 -0.00082624033 -0.0014523037 -0.015021579 -409.13384 0 1435900 -409.13384 -409.13384 3.2880655e-07 3.4002119e-07 2.949472e-07 3.5145128e-07 -409.13384 0 1436000 -409.13384 -409.13384 6.5068142e-09 3.9375118e-09 9.3600791e-09 6.2228517e-09 -409.13384 0 1436100 -409.13384 -409.13384 1.3831184e-09 1.2865451e-09 2.8345645e-09 2.8245465e-11 -409.13384 0 1436195 -409.13384 -409.13384 -1.9515791e-09 1.6327558e-09 -6.2107521e-09 -1.2767412e-09 -409.13384 0 Loop time of 51.4535 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.127629287 -409.133836731 -409.133836731 Force two-norm initial, final = 1.4299 5.87772e-12 Force max component initial, final = 1.28883 5.28418e-12 Final line search alpha, max atom move = 1 5.28418e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.221 | 48.221 | 48.221 | 0.0 | 93.72 Neigh | 0.78701 | 0.78701 | 0.78701 | 0.0 | 1.53 Comm | 0.69774 | 0.69774 | 0.69774 | 0.0 | 1.36 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.0026176 | 0.0026176 | 0.0026176 | 0.0 | 0.01 Other | | 1.745 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1436195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436195 -408.97625 -408.97625 300.55572 -566.54327 -37.70302 1505.9135 -408.97625 0 1436200 -408.98024 -408.98024 -129.16777 -6.0549632 -253.78701 -127.66133 -408.98024 0 1436300 -408.98222 -408.98222 -0.35786792 1.6071606 -3.7155538 1.0347894 -408.98222 0 1436400 -408.98222 -408.98222 -1.5324503 -0.23385833 -2.8685971 -1.4948956 -408.98222 0 1436500 -408.98223 -408.98223 0.11549487 -0.48061917 -0.051511762 0.87861555 -408.98223 0 1436600 -408.98223 -408.98223 0.51429958 0.44614473 0.1471352 0.94961879 -408.98223 0 1436700 -408.98223 -408.98223 -0.018928118 -0.096040812 -0.090383382 0.12963984 -408.98223 0 1436800 -408.98223 -408.98223 -0.014172329 -0.0016558007 -0.082904267 0.042043081 -408.98223 0 1436900 -408.98223 -408.98223 0.00060778625 -0.0022634142 0.0046967692 -0.0006099963 -408.98223 0 1437000 -408.98223 -408.98223 1.4749145e-05 -1.5310484e-05 4.6144486e-05 1.3413433e-05 -408.98223 0 1437058 -408.98223 -408.98223 3.9317145e-06 3.8505669e-06 3.4064005e-06 4.538176e-06 -408.98223 0 Loop time of 42.7226 on 1 procs for 863 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.976247298 -408.982225284 -408.982225284 Force two-norm initial, final = 1.43009 6.03499e-09 Force max component initial, final = 1.28133 3.86069e-09 Final line search alpha, max atom move = 1 3.86069e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.889 | 39.889 | 39.889 | 0.0 | 93.37 Neigh | 0.79909 | 0.79909 | 0.79909 | 0.0 | 1.87 Comm | 0.54527 | 0.54527 | 0.54527 | 0.0 | 1.28 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0020072 | 0.0020072 | 0.0020072 | 0.0 | 0.00 Other | | 1.487 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1437058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437058 -408.83539 -408.83539 283.11359 -559.4024 -16.44878 1425.1919 -408.83539 0 1437100 -408.84037 -408.84037 -12.417712 -22.545148 -2.0563617 -12.651626 -408.84037 0 1437200 -408.84062 -408.84062 0.088636803 4.8135693 -0.057485943 -4.490173 -408.84062 0 1437300 -408.84062 -408.84062 -0.47477714 3.2432661 -4.7449275 0.077330032 -408.84062 0 1437400 -408.84062 -408.84062 -0.2727767 1.0628351 -1.4528772 -0.42828803 -408.84062 0 1437500 -408.84062 -408.84062 0.0087718348 0.0098450975 0.0013381178 0.015132289 -408.84062 0 1437600 -408.84062 -408.84062 2.867154e-06 -6.9572715e-06 2.5417715e-06 1.3016962e-05 -408.84062 0 1437700 -408.84062 -408.84062 -2.7539974e-07 -3.221239e-07 -5.5163851e-08 -4.4891148e-07 -408.84062 0 1437785 -408.84062 -408.84062 -7.4998009e-09 -1.2990504e-08 -6.8715495e-09 -2.637349e-09 -408.84062 0 Loop time of 33.2776 on 1 procs for 727 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 = -408.835392151 -408.840619815 -408.840619815 Force two-norm initial, final = 1.35911 1.82629e-11 Force max component initial, final = 1.21297 1.10616e-11 Final line search alpha, max atom move = 1 1.10616e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.857 | 30.857 | 30.857 | 0.0 | 92.73 Neigh | 0.74199 | 0.74199 | 0.74199 | 0.0 | 2.23 Comm | 0.54681 | 0.54681 | 0.54681 | 0.0 | 1.64 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.06 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 1.109 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437785 -408.71039 -408.71039 252.38177 -518.42771 -3.0832995 1278.6563 -408.71039 0 1437800 -408.71383 -408.71383 11.313476 27.717951 50.82137 -44.598893 -408.71383 0 1437900 -408.71453 -408.71453 -3.9855515 -11.349215 7.4463056 -8.0537449 -408.71453 0 1438000 -408.71453 -408.71453 -0.020639467 1.6056816 -0.11219664 -1.5554033 -408.71453 0 1438100 -408.71453 -408.71453 0.34262791 -0.47339546 1.2300052 0.27127397 -408.71453 0 1438200 -408.71453 -408.71453 -0.00091024441 0.0029542366 0.00039984251 -0.0060848123 -408.71453 0 1438229 -408.71453 -408.71453 0.00085370101 0.00096100729 0.00078424435 0.00081585138 -408.71453 0 Loop time of 20.9091 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 = -408.710388452 -408.714531287 -408.714531287 Force two-norm initial, final = 1.22391 1.5975e-06 Force max component initial, final = 1.08853 8.1848e-07 Final line search alpha, max atom move = 1 8.1848e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 91.27 Neigh | 0.74272 | 0.74272 | 0.74272 | 0.0 | 3.55 Comm | 0.2736 | 0.2736 | 0.2736 | 0.0 | 1.31 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.00 Other | | 0.8073 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 1438229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438229 -408.60509 -408.60509 215.36414 -447.34458 5.7142283 1087.7228 -408.60509 0 1438300 -408.60799 -408.60799 8.0280977 2.1452263 13.84103 8.098037 -408.60799 0 1438400 -408.60804 -408.60804 -1.1535541 -3.3499988 -1.3610443 1.2503809 -408.60804 0 1438500 -408.60804 -408.60804 -0.40257816 0.79893281 -2.0662488 0.059581514 -408.60804 0 1438600 -408.60804 -408.60804 -0.0021220824 0.00059057007 -0.0010252332 -0.0059315842 -408.60804 0 1438700 -408.60804 -408.60804 -3.6120265e-06 -9.0465118e-07 -1.1460764e-05 1.5293355e-06 -408.60804 0 1438800 -408.60804 -408.60804 -4.9419392e-08 -3.1110729e-07 5.1549164e-07 -3.5264254e-07 -408.60804 0 1438900 -408.60804 -408.60804 3.075022e-08 -3.7705258e-09 4.5079455e-08 5.0941731e-08 -408.60804 0 1438948 -408.60804 -408.60804 -4.3085631e-09 -7.5070572e-09 -3.0441206e-09 -2.3745115e-09 -408.60804 0 Loop time of 33.2169 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 = -408.60508899 -408.608043905 -408.608043905 Force two-norm initial, final = 1.0427 9.63108e-12 Force max component initial, final = 0.926207 6.39473e-12 Final line search alpha, max atom move = 1 6.39473e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.901 | 30.901 | 30.901 | 0.0 | 93.03 Neigh | 0.64152 | 0.64152 | 0.64152 | 0.0 | 1.93 Comm | 0.47175 | 0.47175 | 0.47175 | 0.0 | 1.42 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.07 Other | | 1.18 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71454 ave 71454 max 71454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71454 Ave neighs/atom = 615.983 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 : 1438948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438948 -408.52226 -408.52226 167.73197 -360.57965 8.5002268 855.27534 -408.52226 0 1439000 -408.52403 -408.52403 -7.9920673 16.027865 -5.737712 -34.266355 -408.52403 0 1439100 -408.52409 -408.52409 1.4846093 3.8216226 2.5274696 -1.8952642 -408.52409 0 1439200 -408.52409 -408.52409 -0.087684136 -0.70519337 0.24514214 0.19699883 -408.52409 0 1439300 -408.52409 -408.52409 -0.17226475 -0.074335104 -0.23111278 -0.21134637 -408.52409 0 1439400 -408.52409 -408.52409 -0.00025860902 -0.0001688131 -0.00030143027 -0.00030558369 -408.52409 0 1439500 -408.52409 -408.52409 1.9552373e-06 2.9808921e-06 3.156124e-06 -2.7130414e-07 -408.52409 0 1439600 -408.52409 -408.52409 -1.067789e-08 -1.1921814e-09 3.8927523e-08 -6.9769012e-08 -408.52409 0 1439685 -408.52409 -408.52409 1.0769249e-08 1.3491181e-08 1.3496817e-08 5.3197502e-09 -408.52409 0 Loop time of 34.0388 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 = -408.522258458 -408.524091518 -408.524091518 Force two-norm initial, final = 0.822883 1.72076e-11 Force max component initial, final = 0.728424 1.14962e-11 Final line search alpha, max atom move = 1 1.14962e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.399 | 31.399 | 31.399 | 0.0 | 92.24 Neigh | 0.82491 | 0.82491 | 0.82491 | 0.0 | 2.42 Comm | 0.72703 | 0.72703 | 0.72703 | 0.0 | 2.14 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.00 Other | | 1.086 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71386 ave 71386 max 71386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71386 Ave neighs/atom = 615.397 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 : 1439685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439685 -408.46374 -408.46374 123.19775 -253.43037 11.578239 611.44538 -408.46374 0 1439700 -408.46451 -408.46451 7.636899 15.090007 23.776042 -15.955351 -408.46451 0 1439800 -408.46466 -408.46466 -2.1265762 14.169678 -2.6991567 -17.85025 -408.46466 0 1439900 -408.46467 -408.46467 1.1597904 -3.520362 2.3968838 4.6028494 -408.46467 0 1440000 -408.46467 -408.46467 1.9109681 1.9126449 3.4886061 0.33165327 -408.46467 0 1440100 -408.46467 -408.46467 0.13839326 0.39261941 0.6546324 -0.63207204 -408.46467 0 1440200 -408.46467 -408.46467 -0.11325711 -0.072966288 -0.12203635 -0.1447687 -408.46467 0 1440300 -408.46467 -408.46467 0.0025540813 -0.050959127 0.0024217255 0.056199646 -408.46467 0 1440400 -408.46467 -408.46467 -0.0001759848 -0.014377811 0.0044071075 0.0094427491 -408.46467 0 1440432 -408.46467 -408.46467 0.010117521 0.0057909288 0.026286797 -0.0017251641 -408.46467 0 Loop time of 35.2313 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 = -408.463738401 -408.464667556 -408.464667556 Force two-norm initial, final = 0.58667 2.30696e-05 Force max component initial, final = 0.520842 2.23934e-05 Final line search alpha, max atom move = 1 2.23934e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.623 | 31.623 | 31.623 | 0.0 | 89.76 Neigh | 1.6176 | 1.6176 | 1.6176 | 0.0 | 4.59 Comm | 0.56989 | 0.56989 | 0.56989 | 0.0 | 1.62 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.00 Other | | 1.419 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 1440432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440432 -408.43069 -408.43069 68.029489 -144.22244 4.3226478 343.98825 -408.43069 0 1440500 -408.43099 -408.43099 6.0234264 3.4426317 11.231113 3.3965345 -408.43099 0 1440600 -408.431 -408.431 4.0656936 2.577874 3.248393 6.3708139 -408.431 0 1440700 -408.431 -408.431 -1.3060907 -1.149846 -1.3480929 -1.4203331 -408.431 0 1440800 -408.431 -408.431 -1.2903752 -0.88123322 -0.84928015 -2.1406122 -408.431 0 1440900 -408.431 -408.431 0.020448311 0.019963905 0.017272332 0.024108696 -408.431 0 1440961 -408.431 -408.431 -0.0023027864 -0.0008948992 -0.0051443921 -0.00086906791 -408.431 0 Loop time of 24.0786 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.430693957 -408.430999245 -408.430999245 Force two-norm initial, final = 0.331016 5.37971e-06 Force max component initial, final = 0.293052 4.38282e-06 Final line search alpha, max atom move = 1 4.38282e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.559 | 22.559 | 22.559 | 0.0 | 93.69 Neigh | 0.36569 | 0.36569 | 0.36569 | 0.0 | 1.52 Comm | 0.4249 | 0.4249 | 0.4249 | 0.0 | 1.76 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.00 Other | | 0.7276 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 1440961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440961 -408.42372 -408.42372 16.911549 -28.221998 2.7883994 76.168247 -408.42372 0 1441000 -408.42375 -408.42375 -1.7561841 -1.0242275 0.33032666 -4.5746514 -408.42375 0 1441100 -408.42375 -408.42375 -0.15755947 0.80722204 0.1556294 -1.4355299 -408.42375 0 1441200 -408.42375 -408.42375 0.18071358 0.17269722 0.089299247 0.28014427 -408.42375 0 1441300 -408.42375 -408.42375 -0.045070145 -0.091372502 -0.10272205 0.058884114 -408.42375 0 1441309 -408.42375 -408.42375 0.027810965 0.07528126 0.071688561 -0.063536927 -408.42375 0 Loop time of 15.7967 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.423722226 -408.423750039 -408.423750039 Force two-norm initial, final = 0.0746588 0.000114675 Force max component initial, final = 0.0648938 6.41398e-05 Final line search alpha, max atom move = 1 6.41398e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 93.89 Neigh | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.75 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.85 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.00 Other | | 0.7126 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1441309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441309 -408.44294 -408.44294 -35.738281 85.742821 -1.8923792 -191.06528 -408.44294 0 1441400 -408.44305 -408.44305 -1.540699 -2.3207796 -1.1895196 -1.1117978 -408.44305 0 1441500 -408.44305 -408.44305 -0.79833285 -0.63211077 -0.70053934 -1.0623485 -408.44305 0 1441600 -408.44305 -408.44305 -0.010481498 -0.015558327 -0.005629715 -0.010256451 -408.44305 0 1441700 -408.44305 -408.44305 -0.00017435387 -0.00018572243 -0.00018613216 -0.00015120701 -408.44305 0 1441748 -408.44305 -408.44305 -5.1197098e-08 6.2019074e-08 -7.8066815e-08 -1.3754355e-07 -408.44305 0 Loop time of 20.1287 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.442941633 -408.443049111 -408.443049111 Force two-norm initial, final = 0.186624 4.04794e-10 Force max component initial, final = 0.162786 1.29962e-10 Final line search alpha, max atom move = 1 1.29962e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 93.56 Neigh | 0.32444 | 0.32444 | 0.32444 | 0.0 | 1.61 Comm | 0.26006 | 0.26006 | 0.26006 | 0.0 | 1.29 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.01 Other | | 0.7099 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71318 ave 71318 max 71318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71318 Ave neighs/atom = 614.81 Neighbor list builds = 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 : 1441748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441748 -408.48798 -408.48798 -90.219408 192.87978 -7.119072 -456.41893 -408.48798 0 1441800 -408.48849 -408.48849 4.7942156 -9.5540636 9.1607504 14.77596 -408.48849 0 1441900 -408.48852 -408.48852 -5.8039794 0.10308001 -11.471436 -6.0435825 -408.48852 0 1442000 -408.48852 -408.48852 -0.00059267948 0.019533283 -0.062066527 0.040755205 -408.48852 0 1442100 -408.48852 -408.48852 -0.021666407 0.015878768 -0.042971906 -0.037906084 -408.48852 0 1442105 -408.48852 -408.48852 0.0071413751 0.025902558 -0.039697041 0.035218608 -408.48852 0 Loop time of 16.5027 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 = -408.487983491 -408.488522169 -408.488522169 Force two-norm initial, final = 0.439254 5.1847e-05 Force max component initial, final = 0.388852 3.38184e-05 Final line search alpha, max atom move = 1 3.38184e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.264 | 15.264 | 15.264 | 0.0 | 92.49 Neigh | 0.48129 | 0.48129 | 0.48129 | 0.0 | 2.92 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.13 Other | | 0.6132 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71306 ave 71306 max 71306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71306 Ave neighs/atom = 614.707 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442105 -408.55798 -408.55798 -138.20871 295.33741 -9.0028834 -700.96065 -408.55798 0 1442200 -408.55923 -408.55923 -16.541174 -27.126494 -0.53465049 -21.962376 -408.55923 0 1442300 -408.55926 -408.55926 -3.065599 -3.8173964 -0.82607618 -4.5533246 -408.55926 0 1442400 -408.55926 -408.55926 -0.064606561 0.114348 -0.20700384 -0.10116384 -408.55926 0 1442500 -408.55926 -408.55926 -0.13995712 -0.05040905 -0.10659205 -0.26287025 -408.55926 0 1442600 -408.55926 -408.55926 0.00049895132 -0.015126235 0.021399387 -0.0047762978 -408.55926 0 1442700 -408.55926 -408.55926 3.4547605e-06 -6.4431656e-05 8.9215675e-05 -1.4419737e-05 -408.55926 0 1442742 -408.55926 -408.55926 -3.1792598e-06 -0.0001701257 -5.7686223e-05 0.00021827414 -408.55926 0 Loop time of 29.6265 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 = -408.557984025 -408.559260131 -408.559260131 Force two-norm initial, final = 0.67411 2.43707e-07 Force max component initial, final = 0.597139 1.85956e-07 Final line search alpha, max atom move = 1 1.85956e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.399 | 27.399 | 27.399 | 0.0 | 92.48 Neigh | 0.72961 | 0.72961 | 0.72961 | 0.0 | 2.46 Comm | 0.40386 | 0.40386 | 0.40386 | 0.0 | 1.36 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.07 Other | | 1.072 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 64 Dangerous builds = 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 : 1442742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442742 -408.65147 -408.65147 -182.92327 385.78068 -7.2294017 -927.32108 -408.65147 0 1442800 -408.65363 -408.65363 56.127386 75.056538 64.710848 28.614772 -408.65363 0 1442900 -408.65372 -408.65372 -4.4155169 -6.3208241 -0.62174003 -6.3039867 -408.65372 0 1443000 -408.65372 -408.65372 -0.037120991 0.55889035 -0.96790189 0.29764857 -408.65372 0 1443100 -408.65372 -408.65372 -0.58288567 -0.44540854 -1.6765317 0.37328319 -408.65372 0 1443200 -408.65372 -408.65372 0.056599162 0.12773454 0.045000381 -0.0029374333 -408.65372 0 1443300 -408.65372 -408.65372 0.0088339578 0.009161628 0.026551846 -0.0092116008 -408.65372 0 1443400 -408.65372 -408.65372 -0.00023062588 0.0012400528 -0.00073902979 -0.0011929007 -408.65372 0 1443500 -408.65372 -408.65372 -9.4518474e-06 -7.4216439e-06 -7.6178255e-06 -1.3316073e-05 -408.65372 0 1443545 -408.65372 -408.65372 1.2852916e-06 -6.6768541e-07 6.5403514e-08 4.4581566e-06 -408.65372 0 Loop time of 37.0178 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 = -408.65146701 -408.653720047 -408.653720047 Force two-norm initial, final = 0.890014 3.87611e-09 Force max component initial, final = 0.789863 3.79764e-09 Final line search alpha, max atom move = 1 3.79764e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.38 | 34.38 | 34.38 | 0.0 | 92.88 Neigh | 0.70843 | 0.70843 | 0.70843 | 0.0 | 1.91 Comm | 0.59566 | 0.59566 | 0.59566 | 0.0 | 1.61 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 1.331 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 1443545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443545 -408.76622 -408.76622 -223.77394 455.25753 -3.339844 -1123.2395 -408.76622 0 1443600 -408.76938 -408.76938 10.511068 -10.946454 -39.733344 82.213001 -408.76938 0 1443700 -408.76958 -408.76958 -4.2581222 -3.5474061 -9.6947592 0.4677988 -408.76958 0 1443800 -408.76958 -408.76958 -0.40406642 -0.52638881 -0.91625442 0.23044396 -408.76958 0 1443900 -408.76958 -408.76958 -0.71001308 -0.71718066 -0.79841142 -0.61444716 -408.76958 0 1444000 -408.76958 -408.76958 0.026908335 0.01593793 0.075594012 -0.010806937 -408.76958 0 1444100 -408.76958 -408.76958 0.0079143458 0.038662048 0.0053873324 -0.020306343 -408.76958 0 1444198 -408.76958 -408.76958 0.027821232 0.034810325 0.028415208 0.020238164 -408.76958 0 Loop time of 30.4778 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.766222446 -408.769584587 -408.769584587 Force two-norm initial, final = 1.07436 5.04066e-05 Force max component initial, final = 0.956565 2.96328e-05 Final line search alpha, max atom move = 1 2.96328e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.997 | 27.997 | 27.997 | 0.0 | 91.86 Neigh | 0.92737 | 0.92737 | 0.92737 | 0.0 | 3.04 Comm | 0.4603 | 0.4603 | 0.4603 | 0.0 | 1.51 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.00 Other | | 1.092 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 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 : 1444198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444198 -408.89895 -408.89895 -255.17849 503.21054 7.314413 -1276.0604 -408.89895 0 1444200 -408.89939 -408.89939 -306.96879 -481.29165 -343.27778 -96.336946 -408.89939 0 1444300 -408.90332 -408.90332 -6.6932486 18.367572 -38.118328 -0.32898983 -408.90332 0 1444400 -408.9034 -408.9034 -2.9987526 1.7902887 -13.990013 3.2034671 -408.9034 0 1444500 -408.9034 -408.9034 2.0072426 4.0851137 0.04417248 1.8924415 -408.9034 0 1444600 -408.9034 -408.9034 -0.069669741 -0.21815554 0.1400886 -0.13094228 -408.9034 0 1444700 -408.9034 -408.9034 0.08879105 0.086279034 0.10858486 0.071509258 -408.9034 0 1444800 -408.9034 -408.9034 7.8516969e-05 -0.0015553168 0.0016815058 0.00010936185 -408.9034 0 1444842 -408.9034 -408.9034 3.7750792e-06 0.00018921785 0.0002096413 -0.00038753391 -408.9034 0 Loop time of 30.1296 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 = -408.898946577 -408.903403789 -408.903403789 Force two-norm initial, final = 1.2168 4.09763e-07 Force max component initial, final = 1.08647 3.30002e-07 Final line search alpha, max atom move = 1 3.30002e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.263 | 27.263 | 27.263 | 0.0 | 90.48 Neigh | 1.0546 | 1.0546 | 1.0546 | 0.0 | 3.50 Comm | 0.64457 | 0.64457 | 0.64457 | 0.0 | 2.14 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.07 Other | | 1.145 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1444842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444842 -409.04512 -409.04512 -273.85333 530.34201 24.907729 -1376.8097 -409.04512 0 1444900 -409.05023 -409.05023 -7.9854585 43.026809 -34.957017 -32.026167 -409.05023 0 1445000 -409.05045 -409.05045 17.203457 35.030824 10.686997 5.8925502 -409.05045 0 1445100 -409.05046 -409.05046 0.54154239 2.5961152 0.10971593 -1.0812039 -409.05046 0 1445200 -409.05046 -409.05046 -0.0015761469 -0.01963215 0.003382206 0.011521503 -409.05046 0 1445300 -409.05046 -409.05046 -4.5763181e-05 0.00039308301 9.303905e-05 -0.00062341161 -409.05046 0 1445400 -409.05046 -409.05046 1.9423088e-05 2.6388626e-06 -7.1118876e-05 0.00012674928 -409.05046 0 1445500 -409.05046 -409.05046 -6.781872e-06 -8.096227e-06 3.7773986e-06 -1.6026788e-05 -409.05046 0 1445540 -409.05046 -409.05046 -2.1601109e-06 -4.6576462e-06 -3.8204675e-07 -1.4406398e-06 -409.05046 0 Loop time of 33.1526 on 1 procs for 698 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 = -409.045118608 -409.050462774 -409.050462774 Force two-norm initial, final = 1.31004 4.22896e-09 Force max component initial, final = 1.17196 3.96261e-09 Final line search alpha, max atom move = 1 3.96261e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.073 | 30.073 | 30.073 | 0.0 | 90.71 Neigh | 1.1615 | 1.1615 | 1.1615 | 0.0 | 3.50 Comm | 0.59498 | 0.59498 | 0.59498 | 0.0 | 1.79 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.021985 | 0.021985 | 0.021985 | 0.0 | 0.07 Other | | 1.301 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1445540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445540 -409.19864 -409.19864 -287.11611 517.13175 47.550496 -1426.0306 -409.19864 0 1445600 -409.20414 -409.20414 60.507473 -13.528035 26.812895 168.23756 -409.20414 0 1445700 -409.20447 -409.20447 -22.490295 3.8297562 -45.12622 -26.174422 -409.20447 0 1445800 -409.20448 -409.20448 1.1970574 1.7419136 -0.52038017 2.3696386 -409.20448 0 1445900 -409.20449 -409.20449 0.33051824 0.78274312 -0.62372237 0.83253396 -409.20449 0 1446000 -409.20449 -409.20449 -0.045660852 -0.10903952 -0.10082745 0.07288441 -409.20449 0 1446100 -409.20449 -409.20449 -0.054144482 0.0015677664 0.12436549 -0.2883667 -409.20449 0 1446200 -409.20449 -409.20449 0.038452318 0.055429274 0.023441319 0.036486361 -409.20449 0 1446300 -409.20449 -409.20449 0.0010076838 0.0019222313 0.0018183368 -0.00071751672 -409.20449 0 1446400 -409.20449 -409.20449 -1.697087e-06 2.3768162e-06 3.2861756e-06 -1.0754253e-05 -409.20449 0 1446500 -409.20449 -409.20449 -3.494942e-09 4.4404211e-09 -4.703201e-09 -1.0222046e-08 -409.20449 0 1446506 -409.20449 -409.20449 -1.108779e-08 -1.5431724e-08 -1.184651e-08 -5.9851364e-09 -409.20449 0 Loop time of 47.4893 on 1 procs for 966 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 = -409.198637457 -409.204486551 -409.204486551 Force two-norm initial, final = 1.34836 2.13664e-11 Force max component initial, final = 1.21354 1.31253e-11 Final line search alpha, max atom move = 1 1.31253e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.993 | 43.993 | 43.993 | 0.0 | 92.64 Neigh | 1.2748 | 1.2748 | 1.2748 | 0.0 | 2.68 Comm | 0.61019 | 0.61019 | 0.61019 | 0.0 | 1.28 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.00 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.00 Other | | 1.608 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446506 -409.35183 -409.35183 -282.69335 469.74649 80.378047 -1398.2046 -409.35183 0 1446600 -409.35752 -409.35752 -0.5919004 -19.369179 33.022343 -15.428865 -409.35752 0 1446700 -409.35761 -409.35761 0.13710709 4.8485407 -2.5450846 -1.8921348 -409.35761 0 1446800 -409.35761 -409.35761 0.25031817 0.72260424 0.7652314 -0.73688113 -409.35761 0 1446900 -409.35761 -409.35761 2.2372969 1.8863017 3.5682674 1.2573215 -409.35761 0 1447000 -409.35761 -409.35761 0.062193204 0.14682108 0.044853297 -0.0050947645 -409.35761 0 1447100 -409.35761 -409.35761 0.0014052184 0.0017045048 0.0011439532 0.0013671972 -409.35761 0 1447200 -409.35761 -409.35761 0.00052469652 0.00049620478 0.00092658744 0.00015129735 -409.35761 0 1447300 -409.35761 -409.35761 -1.4139368e-07 -3.2756516e-07 -1.4322351e-07 4.6607643e-08 -409.35761 0 1447400 -409.35761 -409.35761 1.9731295e-08 3.2479272e-08 1.4379139e-08 1.2335474e-08 -409.35761 0 1447451 -409.35761 -409.35761 -4.0334596e-09 -1.1226229e-08 -4.9846238e-09 4.1104743e-09 -409.35761 0 Loop time of 46.2695 on 1 procs for 945 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 = -409.351834372 -409.35760997 -409.35760997 Force two-norm initial, final = 1.31393 1.31593e-11 Force max component initial, final = 1.18955 9.54596e-12 Final line search alpha, max atom move = 1 9.54596e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.645 | 42.645 | 42.645 | 0.0 | 92.17 Neigh | 1.1909 | 1.1909 | 1.1909 | 0.0 | 2.57 Comm | 0.65578 | 0.65578 | 0.65578 | 0.0 | 1.42 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.04 Modify | 0.023041 | 0.023041 | 0.023041 | 0.0 | 0.05 Other | | 1.734 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 96 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447451 -409.49564 -409.49564 -261.55602 381.94192 122.1239 -1288.7339 -409.49564 0 1447500 -409.50038 -409.50038 94.481392 -30.880601 128.94578 185.379 -409.50038 0 1447600 -409.50068 -409.50068 -0.67767519 -3.3054161 -6.5195089 7.7918995 -409.50068 0 1447700 -409.50069 -409.50069 0.91973532 4.2715888 -0.38885124 -1.1235316 -409.50069 0 1447800 -409.50069 -409.50069 -0.016757588 -0.25542886 0.033398696 0.1717574 -409.50069 0 1447900 -409.50069 -409.50069 0.023667968 0.079530514 -0.018071719 0.0095451099 -409.50069 0 1448000 -409.50069 -409.50069 7.3828948e-06 2.1278569e-06 5.1986363e-05 -3.1965536e-05 -409.50069 0 1448100 -409.50069 -409.50069 3.1364912e-08 1.3203381e-07 1.6638071e-07 -2.0431979e-07 -409.50069 0 1448103 -409.50069 -409.50069 -3.2792621e-08 1.8595271e-07 -2.8383486e-07 -4.9570787e-10 -409.50069 0 Loop time of 32.0075 on 1 procs for 652 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 = -409.495637648 -409.500686741 -409.500686741 Force two-norm initial, final = 1.20232 3.29809e-10 Force max component initial, final = 1.09613 2.41367e-10 Final line search alpha, max atom move = 1 2.41367e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.524 | 29.524 | 29.524 | 0.0 | 92.24 Neigh | 1.0149 | 1.0149 | 1.0149 | 0.0 | 3.17 Comm | 0.45408 | 0.45408 | 0.45408 | 0.0 | 1.42 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.00 Other | | 1.013 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1448103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448103 -409.6202 -409.6202 -225.52784 251.29348 172.05807 -1099.9351 -409.6202 0 1448200 -409.6239 -409.6239 4.5617409 6.9417859 25.929417 -19.185981 -409.6239 0 1448300 -409.62396 -409.62396 -1.7428854 -0.45831646 -4.902745 0.13240531 -409.62396 0 1448400 -409.62396 -409.62396 0.50203999 -0.1626037 0.75016837 0.91855529 -409.62396 0 1448500 -409.62396 -409.62396 -0.27196769 -0.085661296 -0.3801312 -0.35011058 -409.62396 0 1448600 -409.62396 -409.62396 0.0003747867 0.0013662042 -0.001152184 0.00091033987 -409.62396 0 1448700 -409.62396 -409.62396 -7.2224151e-05 2.54978e-05 -0.00027488533 3.2715077e-05 -409.62396 0 1448800 -409.62396 -409.62396 -8.2031661e-07 -1.8494117e-06 -6.0337359e-07 -8.1645193e-09 -409.62396 0 1448869 -409.62396 -409.62396 -4.4066082e-09 -6.3280568e-09 -1.3033437e-08 6.1416697e-09 -409.62396 0 Loop time of 37.6648 on 1 procs for 766 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 = -409.620204449 -409.623959398 -409.623959398 Force two-norm initial, final = 1.01827 4.91185e-11 Force max component initial, final = 0.935337 1.1711e-11 Final line search alpha, max atom move = 1 1.1711e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.669 | 34.669 | 34.669 | 0.0 | 92.05 Neigh | 1.2453 | 1.2453 | 1.2453 | 0.0 | 3.31 Comm | 0.4699 | 0.4699 | 0.4699 | 0.0 | 1.25 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.00 Other | | 1.279 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448869 -409.71612 -409.71612 -176.75296 90.351406 226.6321 -847.24238 -409.71612 0 1448900 -409.71814 -409.71814 11.526927 37.304206 16.549511 -19.272934 -409.71814 0 1449000 -409.71834 -409.71834 1.6524469 4.3931235 -0.86537512 1.4295923 -409.71834 0 1449100 -409.71835 -409.71835 -0.069642523 2.5519301 -3.8009994 1.0401417 -409.71835 0 1449200 -409.71835 -409.71835 -1.4261693 -1.8748806 -0.76278645 -1.640841 -409.71835 0 1449300 -409.71835 -409.71835 0.083485859 0.049007944 0.083617741 0.11783189 -409.71835 0 1449400 -409.71835 -409.71835 -5.9313709e-06 1.2476951e-06 -8.0669914e-05 6.1628106e-05 -409.71835 0 1449498 -409.71835 -409.71835 -2.1996408e-07 -1.4799382e-07 2.5782118e-07 -7.697196e-07 -409.71835 0 Loop time of 31.1664 on 1 procs for 629 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 = -409.716119057 -409.71834926 -409.71834926 Force two-norm initial, final = 0.786181 7.77808e-10 Force max component initial, final = 0.720322 6.54514e-10 Final line search alpha, max atom move = 1 6.54514e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.447 | 28.447 | 28.447 | 0.0 | 91.27 Neigh | 1.0192 | 1.0192 | 1.0192 | 0.0 | 3.27 Comm | 0.42569 | 0.42569 | 0.42569 | 0.0 | 1.37 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.00 Other | | 1.273 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1449498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449498 -409.77619 -409.77619 -108.78207 -92.258169 285.31469 -519.40273 -409.77619 0 1449500 -409.77628 -409.77628 -122.91054 -118.64218 -207.37308 -42.716354 -409.77628 0 1449600 -409.77706 -409.77706 8.4497776 5.7067634 2.6307359 17.011833 -409.77706 0 1449700 -409.77708 -409.77708 -0.4653756 -1.4301476 -0.46867253 0.50269329 -409.77708 0 1449800 -409.77708 -409.77708 -0.37258349 -0.69144617 -0.40512886 -0.02117543 -409.77708 0 1449900 -409.77708 -409.77708 -0.0025177444 -0.038088958 0.018988938 0.011546787 -409.77708 0 1450000 -409.77708 -409.77708 0.00052008516 0.0035691305 0.00054976723 -0.0025586423 -409.77708 0 1450100 -409.77708 -409.77708 -0.00044076804 -0.00062758843 6.6393361e-05 -0.00076110906 -409.77708 0 1450200 -409.77708 -409.77708 0.0002127186 0.00040295654 6.3399024e-05 0.00017180024 -409.77708 0 1450300 -409.77708 -409.77708 -1.5403549e-08 -2.1569173e-08 1.4491856e-09 -2.609066e-08 -409.77708 0 1450358 -409.77708 -409.77708 -6.3956081e-09 -1.8430699e-08 -1.0426216e-08 9.6700906e-09 -409.77708 0 Loop time of 41.0773 on 1 procs for 860 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 = -409.776190439 -409.777078197 -409.777078197 Force two-norm initial, final = 0.531248 4.5287e-11 Force max component initial, final = 0.441531 1.56666e-11 Final line search alpha, max atom move = 1 1.56666e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.87 | 37.87 | 37.87 | 0.0 | 92.19 Neigh | 0.83012 | 0.83012 | 0.83012 | 0.0 | 2.02 Comm | 0.74388 | 0.74388 | 0.74388 | 0.0 | 1.81 Output | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.05 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.00 Other | | 1.61 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1450358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450358 -409.79712 -409.79712 -39.806231 -277.16891 335.3654 -177.61519 -409.79712 0 1450400 -409.79728 -409.79728 7.9595669 2.8468806 -9.2961312 30.327951 -409.79728 0 1450500 -409.79728 -409.79728 0.854568 0.65827696 -1.4760331 3.3814601 -409.79728 0 1450600 -409.79728 -409.79728 -0.58172656 -0.098279015 -0.19030148 -1.4565992 -409.79728 0 1450700 -409.79728 -409.79728 -0.3088267 -0.014769525 -0.72931288 -0.18239768 -409.79728 0 1450800 -409.79728 -409.79728 0.059629206 -0.0051088745 -0.033544317 0.21754081 -409.79728 0 1450900 -409.79728 -409.79728 0.016611918 0.02215759 0.020220649 0.0074575164 -409.79728 0 1451000 -409.79728 -409.79728 -0.011639506 0.00068753327 -0.0097141923 -0.02589186 -409.79728 0 1451100 -409.79728 -409.79728 -7.3473428e-05 -7.5524598e-05 -5.2048471e-05 -9.2847216e-05 -409.79728 0 1451190 -409.79728 -409.79728 1.8252183e-06 9.0048031e-07 2.7128035e-06 1.8623711e-06 -409.79728 0 Loop time of 37.6432 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 = -409.797115449 -409.797283929 -409.797283929 Force two-norm initial, final = 0.4035 3.06147e-09 Force max component initial, final = 0.285061 2.30541e-09 Final line search alpha, max atom move = 1 2.30541e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.388 | 35.388 | 35.388 | 0.0 | 94.01 Neigh | 0.27529 | 0.27529 | 0.27529 | 0.0 | 0.73 Comm | 0.46608 | 0.46608 | 0.46608 | 0.0 | 1.24 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.06 Other | | 1.491 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1451190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451190 -409.7805 -409.7805 29.732741 -439.81691 374.74057 154.27456 -409.7805 0 1451200 -409.78066 -409.78066 12.550005 56.730682 3.1095055 -22.190171 -409.78066 0 1451300 -409.78068 -409.78068 2.4577735 2.7938929 3.8049117 0.77451584 -409.78068 0 1451400 -409.78068 -409.78068 -0.23045532 -0.50295992 -1.1628925 0.97448644 -409.78068 0 1451500 -409.78068 -409.78068 -0.69052756 -0.63987633 -1.0033179 -0.42838846 -409.78068 0 1451600 -409.78068 -409.78068 -0.036686171 -0.017852056 -0.032083078 -0.060123379 -409.78068 0 1451700 -409.78068 -409.78068 -7.6303643e-05 -0.00041774055 -7.8315966e-05 0.00026714559 -409.78068 0 1451800 -409.78068 -409.78068 -4.4600031e-05 -3.7125097e-05 -3.1746411e-05 -6.4928587e-05 -409.78068 0 1451900 -409.78068 -409.78068 -1.9418725e-08 -1.8542319e-07 5.1753331e-08 7.5413681e-08 -409.78068 0 1451982 -409.78068 -409.78068 4.2265587e-09 4.1931361e-09 7.7769315e-09 7.0960863e-10 -409.78068 0 Loop time of 35.9252 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 = -409.780500619 -409.780679752 -409.780679752 Force two-norm initial, final = 0.510871 1.4771e-11 Force max component initial, final = 0.373833 6.60895e-12 Final line search alpha, max atom move = 1 6.60895e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.948 | 33.948 | 33.948 | 0.0 | 94.50 Neigh | 0.19443 | 0.19443 | 0.19443 | 0.0 | 0.54 Comm | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.01 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.00 Other | | 1.416 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1451982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451982 -409.73236 -409.73236 88.651983 -567.85891 394.70326 439.11159 -409.73236 0 1452000 -409.73299 -409.73299 -12.916161 -32.223286 39.344418 -45.869616 -409.73299 0 1452100 -409.73307 -409.73307 -2.5705237 -1.8600684 -2.5602286 -3.291274 -409.73307 0 1452200 -409.73307 -409.73307 -0.64342208 0.10187273 -3.4884044 1.4562654 -409.73307 0 1452300 -409.73307 -409.73307 0.37797248 0.57948956 0.5078375 0.046590387 -409.73307 0 1452400 -409.73307 -409.73307 -0.011499391 -0.11321693 0.13830019 -0.059581433 -409.73307 0 1452500 -409.73307 -409.73307 -0.00085469659 -0.00025461868 -0.0018890999 -0.00042037124 -409.73307 0 1452600 -409.73307 -409.73307 0.00035157155 0.00024920971 -0.00023028542 0.0010357904 -409.73307 0 1452700 -409.73307 -409.73307 3.051546e-06 3.0519837e-06 3.0126011e-06 3.0900532e-06 -409.73307 0 1452776 -409.73307 -409.73307 8.558429e-10 6.2830457e-09 1.7879782e-08 -2.1595299e-08 -409.73307 0 Loop time of 36.3485 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732356371 -409.733074026 -409.733074026 Force two-norm initial, final = 0.707642 3.4852e-11 Force max component initial, final = 0.482677 1.83543e-11 Final line search alpha, max atom move = 1 1.83543e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.894 | 33.894 | 33.894 | 0.0 | 93.25 Neigh | 0.40084 | 0.40084 | 0.40084 | 0.0 | 1.10 Comm | 0.59577 | 0.59577 | 0.59577 | 0.0 | 1.64 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.05 Other | | 1.439 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 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 : 1452776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452776 -409.66161 -409.66161 135.00399 -644.63469 396.4098 653.23686 -409.66161 0 1452800 -409.6629 -409.6629 -26.822017 -96.273286 40.189034 -24.381799 -409.6629 0 1452900 -409.66302 -409.66302 0.3574317 7.9970888 -0.73975533 -6.1850383 -409.66302 0 1453000 -409.66302 -409.66302 0.016511781 -0.22675592 -0.36966249 0.64595375 -409.66302 0 1453100 -409.66302 -409.66302 0.029005446 -0.072144462 -0.067587058 0.22674786 -409.66302 0 1453200 -409.66302 -409.66302 -0.00011995324 0.00084185223 -0.0017266068 0.00052489481 -409.66302 0 1453239 -409.66302 -409.66302 4.5683155e-05 3.3650264e-05 0.00067792933 -0.00057453013 -409.66302 0 Loop time of 21.1518 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.661612164 -409.663017981 -409.663017981 Force two-norm initial, final = 0.869521 8.07755e-07 Force max component initial, final = 0.555285 5.76205e-07 Final line search alpha, max atom move = 1 5.76205e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 93.66 Neigh | 0.29874 | 0.29874 | 0.29874 | 0.0 | 1.41 Comm | 0.28691 | 0.28691 | 0.28691 | 0.0 | 1.36 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.00 Other | | 0.7538 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1453239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453239 -409.73233 -409.73233 -131.73352 13.609201 222.83619 -631.64595 -409.73233 0 1453300 -409.73353 -409.73353 12.684386 8.4555899 14.067099 15.530469 -409.73353 0 1453400 -409.73357 -409.73357 -2.1695732 -1.9472124 -5.2382509 0.67674353 -409.73357 0 1453500 -409.73357 -409.73357 -0.83962457 -0.69543651 -2.3525513 0.5291141 -409.73357 0 1453600 -409.73357 -409.73357 -0.22631109 -1.1340726 -0.024097273 0.47923659 -409.73357 0 1453700 -409.73357 -409.73357 -0.33667688 -0.26403984 -0.41168867 -0.33430214 -409.73357 0 1453790 -409.73357 -409.73357 -0.010378229 -0.0071201246 0.006048003 -0.030062566 -409.73357 0 Loop time of 25.6449 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 = -409.732332981 -409.733568709 -409.733568709 Force two-norm initial, final = 0.596317 3.11695e-05 Force max component initial, final = 0.536988 2.55604e-05 Final line search alpha, max atom move = 1 2.55604e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.427 | 23.427 | 23.427 | 0.0 | 91.35 Neigh | 0.79258 | 0.79258 | 0.79258 | 0.0 | 3.09 Comm | 0.39063 | 0.39063 | 0.39063 | 0.0 | 1.52 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.00 Other | | 1.033 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453790 -409.65821 -409.65821 141.25107 -690.76765 430.2799 684.24094 -409.65821 0 1453800 -409.65942 -409.65942 18.867016 34.598792 -16.496886 38.499143 -409.65942 0 1453900 -409.65974 -409.65974 2.8553652 1.560826 7.2013102 -0.19604076 -409.65974 0 1454000 -409.65975 -409.65975 1.5571365 2.6463825 1.2961871 0.72883972 -409.65975 0 1454100 -409.65975 -409.65975 0.83592899 0.81153502 0.78921663 0.9070353 -409.65975 0 1454200 -409.65975 -409.65975 -0.60235378 -0.41066836 -0.9624712 -0.43392177 -409.65975 0 1454300 -409.65975 -409.65975 -0.048646928 -0.050480325 -0.030254142 -0.065206317 -409.65975 0 1454400 -409.65975 -409.65975 -0.0049755145 -0.0085054492 -0.00075629501 -0.0056647993 -409.65975 0 1454495 -409.65975 -409.65975 3.2331554e-07 -1.1613881e-05 -3.6895752e-05 4.947958e-05 -409.65975 0 Loop time of 32.2802 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 = -409.65821114 -409.659747124 -409.659747124 Force two-norm initial, final = 0.924163 2.2468e-07 Force max component initial, final = 0.587188 4.561e-08 Final line search alpha, max atom move = 1 4.561e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.134 | 30.134 | 30.134 | 0.0 | 93.35 Neigh | 0.58912 | 0.58912 | 0.58912 | 0.0 | 1.83 Comm | 0.3156 | 0.3156 | 0.3156 | 0.0 | 0.98 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.07 Other | | 1.219 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1454495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454495 -409.57835 -409.57835 152.94123 -673.03694 392.66302 739.19761 -409.57835 0 1454500 -409.57951 -409.57951 -45.010712 -27.51558 -61.430008 -46.086547 -409.57951 0 1454600 -409.58007 -409.58007 2.7528288 -2.5614055 1.782722 9.0371697 -409.58007 0 1454700 -409.58007 -409.58007 0.96370903 3.2401539 -1.7268678 1.377841 -409.58007 0 1454800 -409.58007 -409.58007 0.035831073 -0.057369314 0.13696585 0.027896678 -409.58007 0 1454900 -409.58007 -409.58007 0.27237598 -0.0005153319 0.3212234 0.49641987 -409.58007 0 1455000 -409.58007 -409.58007 0.0048484799 0.012129761 0.0075766835 -0.0051610048 -409.58007 0 1455100 -409.58007 -409.58007 -0.0019740825 -0.0039858283 -0.00023322774 -0.0017031916 -409.58007 0 1455200 -409.58007 -409.58007 -1.0457572e-05 -0.00068632188 0.00055417405 0.00010077511 -409.58007 0 1455300 -409.58007 -409.58007 0.00015999548 0.0029826709 -0.00027420641 -0.0022284781 -409.58007 0 1455400 -409.58007 -409.58007 -0.00029115335 -0.00074990126 0.0020253415 -0.0021489003 -409.58007 0 1455432 -409.58007 -409.58007 5.2658955e-05 0.00029501286 0.00014154361 -0.00027857961 -409.58007 0 Loop time of 42.7279 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 = -409.57835036 -409.58007467 -409.58007467 Force two-norm initial, final = 0.936523 8.76302e-07 Force max component initial, final = 0.628426 2.50917e-07 Final line search alpha, max atom move = 1 2.50917e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.827 | 39.827 | 39.827 | 0.0 | 93.21 Neigh | 0.66372 | 0.66372 | 0.66372 | 0.0 | 1.55 Comm | 0.72597 | 0.72597 | 0.72597 | 0.0 | 1.70 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 0.00 Other | | 1.508 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455432 -409.50123 -409.50123 150.34026 -613.7973 340.08619 724.73189 -409.50123 0 1455500 -409.5028 -409.5028 -4.090781 1.3688258 2.9684208 -16.60959 -409.5028 0 1455600 -409.50282 -409.50282 1.830239 1.5886749 1.5326086 2.3694336 -409.50282 0 1455700 -409.50282 -409.50282 0.48686971 0.44498032 0.43187523 0.58375357 -409.50282 0 1455800 -409.50282 -409.50282 1.1858565 1.3740292 1.280771 0.90276913 -409.50282 0 1455900 -409.50282 -409.50282 0.10412145 0.077195362 0.081260956 0.15390803 -409.50282 0 1456000 -409.50282 -409.50282 0.0010355468 0.00012431102 3.2125925e-05 0.0029502035 -409.50282 0 1456100 -409.50282 -409.50282 1.553159e-05 -6.3004172e-05 -2.2253579e-06 0.0001118243 -409.50282 0 1456200 -409.50282 -409.50282 9.6815832e-07 1.0128567e-06 9.1065757e-07 9.8096067e-07 -409.50282 0 1456290 -409.50282 -409.50282 -2.3823178e-08 -2.4656779e-08 -2.6451202e-08 -2.0361555e-08 -409.50282 0 Loop time of 39.2764 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.501229416 -409.502824411 -409.502824411 Force two-norm initial, final = 0.881151 4.4604e-11 Force max component initial, final = 0.616202 2.24889e-11 Final line search alpha, max atom move = 1 2.24889e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.805 | 36.805 | 36.805 | 0.0 | 93.71 Neigh | 0.73486 | 0.73486 | 0.73486 | 0.0 | 1.87 Comm | 0.57256 | 0.57256 | 0.57256 | 0.0 | 1.46 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.00 Other | | 1.162 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1456290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456290 -409.43348 -409.43348 132.2527 -517.61691 277.85736 636.51764 -409.43348 0 1456300 -409.43443 -409.43443 2.5190606 31.471498 -13.344827 -10.569489 -409.43443 0 1456400 -409.43469 -409.43469 6.8721422 6.4991566 7.0195042 7.0977658 -409.43469 0 1456500 -409.4347 -409.4347 -3.249191 -3.9064313 -4.0339887 -1.8071528 -409.4347 0 1456600 -409.4347 -409.4347 0.17620466 -0.46701421 0.48797709 0.50765109 -409.4347 0 1456700 -409.4347 -409.4347 0.022873381 0.020109045 0.073836256 -0.025325157 -409.4347 0 1456800 -409.4347 -409.4347 0.00015160618 -7.7434528e-05 0.00037150527 0.0001607478 -409.4347 0 1456900 -409.4347 -409.4347 8.4573909e-07 -6.2677948e-07 -7.9535902e-07 3.9593558e-06 -409.4347 0 1457000 -409.4347 -409.4347 3.2475943e-08 -1.1979453e-08 5.9927097e-08 4.9480185e-08 -409.4347 0 1457100 -409.4347 -409.4347 3.3418541e-09 2.7710838e-08 -4.6874257e-09 -1.299785e-08 -409.4347 0 1457200 -409.4347 -409.4347 4.9367098e-09 -7.9893307e-09 8.1286829e-09 1.4670777e-08 -409.4347 0 1457233 -409.4347 -409.4347 -3.3448993e-09 -1.352841e-10 -9.784339e-09 -1.1507468e-10 -409.4347 0 Loop time of 43.8088 on 1 procs for 943 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 = -409.433477811 -409.434698267 -409.434698267 Force two-norm initial, final = 0.757721 1.02613e-11 Force max component initial, final = 0.541263 8.31987e-12 Final line search alpha, max atom move = 1 8.31987e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.175 | 41.175 | 41.175 | 0.0 | 93.99 Neigh | 0.60164 | 0.60164 | 0.60164 | 0.0 | 1.37 Comm | 0.60509 | 0.60509 | 0.60509 | 0.0 | 1.38 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.022452 | 0.022452 | 0.022452 | 0.0 | 0.05 Other | | 1.404 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457233 -409.38006 -409.38006 105.69669 -396.07009 208.53107 504.62911 -409.38006 0 1457300 -409.38081 -409.38081 -4.4248015 -18.374789 8.6321782 -3.5317938 -409.38081 0 1457400 -409.38082 -409.38082 1.3478425 -0.24951943 1.335203 2.9578438 -409.38082 0 1457500 -409.38082 -409.38082 0.9989396 1.3941363 1.1693241 0.43335836 -409.38082 0 1457600 -409.38082 -409.38082 0.42292766 0.58258585 0.35302182 0.33317531 -409.38082 0 1457700 -409.38082 -409.38082 0.024718535 -0.0029619048 0.045521009 0.031596501 -409.38082 0 1457800 -409.38082 -409.38082 0.00044791063 0.00059268804 0.00074245648 8.5873682e-06 -409.38082 0 1457900 -409.38082 -409.38082 7.8109616e-06 2.6539777e-05 7.7180761e-06 -1.0824968e-05 -409.38082 0 1458000 -409.38082 -409.38082 -1.1420163e-07 -1.5586558e-06 -1.0972262e-06 2.3132771e-06 -409.38082 0 1458100 -409.38082 -409.38082 -1.239325e-08 -1.92835e-08 -1.3712046e-08 -4.1842025e-09 -409.38082 0 1458156 -409.38082 -409.38082 2.1129147e-09 6.4849602e-09 -3.8999985e-09 3.7537826e-09 -409.38082 0 Loop time of 42.2023 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.380061064 -409.380819432 -409.380819432 Force two-norm initial, final = 0.590623 7.58231e-12 Force max component initial, final = 0.429158 5.51653e-12 Final line search alpha, max atom move = 1 5.51653e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.653 | 39.653 | 39.653 | 0.0 | 93.96 Neigh | 0.41013 | 0.41013 | 0.41013 | 0.0 | 0.97 Comm | 0.55086 | 0.55086 | 0.55086 | 0.0 | 1.31 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.00 Other | | 1.586 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1458156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458156 -409.34443 -409.34443 69.694081 -260.43653 133.57991 335.93886 -409.34443 0 1458200 -409.34476 -409.34476 4.9197316 7.315855 8.1890061 -0.74566635 -409.34476 0 1458300 -409.34477 -409.34477 -1.3436448 -1.7349948 -0.67264955 -1.6232902 -409.34477 0 1458400 -409.34477 -409.34477 -0.043551765 0.3492886 -0.2836888 -0.19625509 -409.34477 0 1458500 -409.34477 -409.34477 -0.00057373711 0.0011784323 -0.00048613169 -0.0024135119 -409.34477 0 1458600 -409.34477 -409.34477 -5.6018689e-06 -2.7329366e-05 1.9865382e-05 -9.3416231e-06 -409.34477 0 1458690 -409.34477 -409.34477 5.0055411e-09 8.1483451e-09 1.0677833e-08 -3.8095543e-09 -409.34477 0 Loop time of 24.4453 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 = -409.344431738 -409.344772862 -409.344772862 Force two-norm initial, final = 0.390517 1.85225e-11 Force max component initial, final = 0.285722 9.08163e-12 Final line search alpha, max atom move = 1 9.08163e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.862 | 22.862 | 22.862 | 0.0 | 93.52 Neigh | 0.29634 | 0.29634 | 0.29634 | 0.0 | 1.21 Comm | 0.35536 | 0.35536 | 0.35536 | 0.0 | 1.45 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.00 Other | | 0.9301 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1458690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458690 -409.32868 -409.32868 32.712078 -113.25436 58.292486 153.09811 -409.32868 0 1458700 -409.32874 -409.32874 1.1398743 8.7139739 -1.5728784 -3.7214727 -409.32874 0 1458800 -409.32876 -409.32876 -2.6939778 -6.831687 -3.4987339 2.2484877 -409.32876 0 1458900 -409.32876 -409.32876 0.23694079 -0.30718468 0.76817315 0.2498339 -409.32876 0 1459000 -409.32876 -409.32876 -0.043013724 -0.069899187 0.014618958 -0.073760944 -409.32876 0 1459100 -409.32876 -409.32876 -0.0012088881 -0.0013888147 -0.0012580311 -0.00097981848 -409.32876 0 1459200 -409.32876 -409.32876 -3.6134871e-07 -1.2231765e-06 -1.5171777e-06 1.6563081e-06 -409.32876 0 1459300 -409.32876 -409.32876 -3.3295338e-10 2.2285336e-08 -4.9631728e-08 2.6347532e-08 -409.32876 0 1459333 -409.32876 -409.32876 5.8898423e-09 -1.0581936e-08 5.8146436e-09 2.2436819e-08 -409.32876 0 Loop time of 29.2488 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 = -409.328681886 -409.328756258 -409.328756258 Force two-norm initial, final = 0.174991 2.66062e-11 Force max component initial, final = 0.13022 1.90836e-11 Final line search alpha, max atom move = 1 1.90836e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.652 | 27.652 | 27.652 | 0.0 | 94.54 Neigh | 0.23906 | 0.23906 | 0.23906 | 0.0 | 0.82 Comm | 0.33296 | 0.33296 | 0.33296 | 0.0 | 1.14 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 1.023 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1459333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459333 -409.33364 -409.33364 -9.3711365 36.067468 -17.874994 -46.305883 -409.33364 0 1459400 -409.33365 -409.33365 -0.69519289 -2.6696965 0.22555346 0.35856432 -409.33365 0 1459500 -409.33365 -409.33365 -1.269973 -0.27712529 -2.605708 -0.92708585 -409.33365 0 1459600 -409.33365 -409.33365 -0.15395515 0.77027403 -0.91551616 -0.31662333 -409.33365 0 1459700 -409.33365 -409.33365 0.43460894 0.4925171 0.46114166 0.35016806 -409.33365 0 1459800 -409.33365 -409.33365 0.0091369381 -0.0030257649 0.016324687 0.014111893 -409.33365 0 1459900 -409.33365 -409.33365 -0.00053349405 -0.00020584911 -0.0012152518 -0.00017938128 -409.33365 0 1460000 -409.33365 -409.33365 -8.8817865e-06 9.2790254e-06 1.3720071e-05 -4.9644456e-05 -409.33365 0 1460100 -409.33365 -409.33365 8.8369146e-07 9.4904408e-07 3.8708198e-07 1.3149483e-06 -409.33365 0 1460155 -409.33365 -409.33365 4.3286916e-09 1.3910973e-08 2.964626e-09 -3.8895237e-09 -409.33365 0 Loop time of 37.1003 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 = -409.333636169 -409.333650861 -409.333650861 Force two-norm initial, final = 0.0558129 3.51865e-11 Force max component initial, final = 0.0393873 1.18323e-11 Final line search alpha, max atom move = 1 1.18323e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.205 | 35.205 | 35.205 | 0.0 | 94.89 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.31 Comm | 0.44778 | 0.44778 | 0.44778 | 0.0 | 1.21 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.00 Other | | 1.332 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460155 -409.35902 -409.35902 -47.296744 183.92455 -90.974956 -234.83983 -409.35902 0 1460200 -409.35919 -409.35919 -12.013694 2.4673379 -19.442414 -19.066006 -409.35919 0 1460300 -409.3592 -409.3592 -1.6379748 -2.2641294 -0.048183896 -2.6016111 -409.3592 0 1460400 -409.3592 -409.3592 0.12798327 0.11903053 0.13016018 0.1347591 -409.3592 0 1460441 -409.3592 -409.3592 -0.092379471 -0.061073416 -0.04050322 -0.17556178 -409.3592 0 Loop time of 13.2463 on 1 procs for 286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.359021655 -409.359195697 -409.359195697 Force two-norm initial, final = 0.273564 0.000169528 Force max component initial, final = 0.199751 0.000149335 Final line search alpha, max atom move = 1 0.000149335 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 92.40 Neigh | 0.29346 | 0.29346 | 0.29346 | 0.0 | 2.22 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 1.23 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Other | | 0.5488 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1460441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460441 -409.40337 -409.40337 -83.761093 323.04461 -165.03329 -409.2946 -409.40337 0 1460500 -409.40386 -409.40386 -5.3422677 4.9226391 -24.697355 3.7479127 -409.40386 0 1460600 -409.40388 -409.40388 0.8277656 -0.0018790308 0.68098899 1.8041868 -409.40388 0 1460700 -409.40388 -409.40388 0.032048969 0.093027873 0.062584783 -0.059465749 -409.40388 0 1460800 -409.40388 -409.40388 0.060337643 0.034666975 0.027287481 0.11905847 -409.40388 0 1460900 -409.40388 -409.40388 1.4717807e-05 1.3949819e-05 1.4975819e-05 1.5227784e-05 -409.40388 0 1461000 -409.40388 -409.40388 -7.5182233e-08 2.8096695e-09 2.2085078e-07 -4.4920715e-07 -409.40388 0 1461095 -409.40388 -409.40388 -4.1582712e-08 -2.0417558e-08 -5.6220641e-08 -4.8109936e-08 -409.40388 0 Loop time of 29.6759 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 = -409.403365292 -409.403880068 -409.403880068 Force two-norm initial, final = 0.479024 7.84489e-11 Force max component initial, final = 0.348125 4.78188e-11 Final line search alpha, max atom move = 1 4.78188e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.925 | 27.925 | 27.925 | 0.0 | 94.10 Neigh | 0.33606 | 0.33606 | 0.33606 | 0.0 | 1.13 Comm | 0.35962 | 0.35962 | 0.35962 | 0.0 | 1.21 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.00 Other | | 1.053 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1461095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461095 -409.46392 -409.46392 -114.87389 444.55134 -234.66115 -554.51185 -409.46392 0 1461100 -409.46455 -409.46455 -114.70862 -51.466798 -217.63309 -75.025972 -409.46455 0 1461200 -409.46487 -409.46487 -0.31792972 -1.6315946 0.35540768 0.32239777 -409.46487 0 1461300 -409.46488 -409.46488 0.69818837 0.18951827 1.8927084 0.012338419 -409.46488 0 1461400 -409.46488 -409.46488 0.14033566 0.21983282 -0.073160819 0.27433498 -409.46488 0 1461500 -409.46488 -409.46488 0.00016135655 0.051486456 -0.016691247 -0.03431114 -409.46488 0 1461600 -409.46488 -409.46488 -5.3949036e-07 -2.6913224e-05 7.5458347e-05 -5.0163595e-05 -409.46488 0 1461700 -409.46488 -409.46488 2.332179e-06 8.4891329e-06 -2.0457507e-06 5.5315474e-07 -409.46488 0 1461800 -409.46488 -409.46488 -1.4346193e-08 2.9510897e-09 -6.1873035e-08 1.5883366e-08 -409.46488 0 1461900 -409.46488 -409.46488 3.7437004e-09 6.4454202e-09 -1.5356272e-09 6.3213083e-09 -409.46488 0 1462000 -409.46488 -409.46488 3.0741897e-09 2.0901726e-09 6.7325967e-10 6.4591369e-09 -409.46488 0 1462031 -409.46488 -409.46488 -1.0851448e-09 6.0917174e-10 -2.8359852e-09 -1.028621e-09 -409.46488 0 Loop time of 42.7309 on 1 procs for 936 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 = -409.463921193 -409.464875181 -409.464875181 Force two-norm initial, final = 0.655067 3.14455e-12 Force max component initial, final = 0.471605 2.41202e-12 Final line search alpha, max atom move = 1 2.41202e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.214 | 40.214 | 40.214 | 0.0 | 94.11 Neigh | 0.38931 | 0.38931 | 0.38931 | 0.0 | 0.91 Comm | 0.51559 | 0.51559 | 0.51559 | 0.0 | 1.21 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.00 Other | | 1.609 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462031 -409.53654 -409.53654 -136.94471 546.34558 -297.2345 -659.94521 -409.53654 0 1462100 -409.53789 -409.53789 13.827284 4.5709904 -13.343596 50.254459 -409.53789 0 1462200 -409.53792 -409.53792 0.19147517 0.83416655 0.41841298 -0.67815402 -409.53792 0 1462300 -409.53792 -409.53792 0.0078857809 0.063488567 0.023851635 -0.06368286 -409.53792 0 1462400 -409.53792 -409.53792 1.8151612e-05 0.0015643496 -0.0025665531 0.0010566583 -409.53792 0 1462500 -409.53792 -409.53792 7.8805347e-07 -8.1134753e-07 -1.6730466e-07 3.3428126e-06 -409.53792 0 1462600 -409.53792 -409.53792 4.7096197e-09 2.484551e-09 1.4194582e-08 -2.5502741e-09 -409.53792 0 1462700 -409.53792 -409.53792 -4.8443648e-09 5.9584354e-09 -4.2248144e-09 -1.6266715e-08 -409.53792 0 1462747 -409.53792 -409.53792 -1.2696936e-09 1.0403055e-11 2.9208582e-09 -6.740342e-09 -409.53792 0 Loop time of 32.9689 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 = -409.536544034 -409.537918343 -409.537918343 Force two-norm initial, final = 0.792864 6.74082e-12 Force max component initial, final = 0.56122 5.73262e-12 Final line search alpha, max atom move = 1 5.73262e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.474 | 30.474 | 30.474 | 0.0 | 92.43 Neigh | 0.71616 | 0.71616 | 0.71616 | 0.0 | 2.17 Comm | 0.63095 | 0.63095 | 0.63095 | 0.0 | 1.91 Output | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.05 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.00 Other | | 1.129 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1462747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462747 -409.61551 -409.61551 -146.79461 629.32921 -355.45966 -714.25337 -409.61551 0 1462800 -409.61704 -409.61704 -5.5735519 -18.516343 -27.971065 29.766752 -409.61704 0 1462900 -409.61715 -409.61715 -1.5467044 -4.2480564 2.6309278 -3.0229845 -409.61715 0 1463000 -409.61715 -409.61715 -1.556681 -1.8326681 -2.8574903 0.020115241 -409.61715 0 1463100 -409.61715 -409.61715 0.0014983414 0.070050393 -0.063430497 -0.0021248721 -409.61715 0 1463200 -409.61715 -409.61715 0.00065127638 0.0008875449 0.0024894176 -0.0014231334 -409.61715 0 1463300 -409.61715 -409.61715 0.0001141922 0.00012199127 0.00014694393 7.3641409e-05 -409.61715 0 1463400 -409.61715 -409.61715 5.8860465e-07 9.4503644e-07 2.2028557e-07 6.0049194e-07 -409.61715 0 1463464 -409.61715 -409.61715 -1.4208214e-08 -4.3493242e-08 3.3216043e-08 -3.2347442e-08 -409.61715 0 Loop time of 32.7709 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 = -409.615510584 -409.617152891 -409.617152891 Force two-norm initial, final = 0.886658 2.09735e-10 Force max component initial, final = 0.607335 4.60628e-11 Final line search alpha, max atom move = 1 4.60628e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.397 | 30.397 | 30.397 | 0.0 | 92.76 Neigh | 0.71814 | 0.71814 | 0.71814 | 0.0 | 2.19 Comm | 0.46761 | 0.46761 | 0.46761 | 0.0 | 1.43 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0016246 | 0.0016246 | 0.0016246 | 0.0 | 0.00 Other | | 1.186 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1463464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463464 -409.69346 -409.69346 -145.80204 659.67149 -399.64625 -697.43136 -409.69346 0 1463500 -409.69491 -409.69491 -55.766248 -53.914797 -103.09271 -10.29124 -409.69491 0 1463600 -409.69508 -409.69508 -2.1425714 -4.8556529 16.662651 -18.234712 -409.69508 0 1463700 -409.69508 -409.69508 0.61233848 2.8671684 0.37586675 -1.4060198 -409.69508 0 1463800 -409.69508 -409.69508 -0.12757523 -0.45533375 -0.1440906 0.21669867 -409.69508 0 1463900 -409.69508 -409.69508 -0.086939747 -0.23612749 -0.098468311 0.073776561 -409.69508 0 1464000 -409.69508 -409.69508 0.0009553633 -0.0027162049 -0.0038508961 0.0094331909 -409.69508 0 1464100 -409.69508 -409.69508 0.00046685439 0.00051193433 0.00037248314 0.0005161457 -409.69508 0 1464200 -409.69508 -409.69508 1.1508859e-06 6.0840506e-06 -9.0897967e-07 -1.7224133e-06 -409.69508 0 1464253 -409.69508 -409.69508 5.622799e-09 3.7371549e-08 -6.5864207e-09 -1.3916732e-08 -409.69508 0 Loop time of 36.6541 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.6934577 -409.695083544 -409.695083544 Force two-norm initial, final = 0.905475 3.72056e-11 Force max component initial, final = 0.592959 3.17587e-11 Final line search alpha, max atom move = 1 3.17587e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.8 | 33.8 | 33.8 | 0.0 | 92.21 Neigh | 0.97051 | 0.97051 | 0.97051 | 0.0 | 2.65 Comm | 0.3395 | 0.3395 | 0.3395 | 0.0 | 0.93 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.00 Other | | 1.542 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1464253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464253 -409.76158 -409.76158 -124.82741 661.79244 -430.39827 -605.8764 -409.76158 0 1464300 -409.76281 -409.76281 -12.237488 14.307121 -1.384421 -49.635165 -409.76281 0 1464400 -409.76287 -409.76287 -0.010821631 -1.4630032 0.96700837 0.46352992 -409.76287 0 1464500 -409.76287 -409.76287 1.1142139 1.8172626 1.2726754 0.25270385 -409.76287 0 1464600 -409.76287 -409.76287 0.01792213 0.012408848 0.023216169 0.018141373 -409.76287 0 1464638 -409.76287 -409.76287 -0.0021511109 -0.011171692 0.012303966 -0.0075856066 -409.76287 0 Loop time of 18.3637 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761581821 -409.762870677 -409.762870677 Force two-norm initial, final = 0.86301 1.78768e-05 Force max component initial, final = 0.562591 1.04612e-05 Final line search alpha, max atom move = 1 1.04612e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.622 | 16.622 | 16.622 | 0.0 | 90.52 Neigh | 0.83282 | 0.83282 | 0.83282 | 0.0 | 4.54 Comm | 0.30146 | 0.30146 | 0.30146 | 0.0 | 1.64 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.00 Other | | 0.6059 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1464638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464638 -409.81018 -409.81018 -90.157574 607.06597 -446.27193 -431.26676 -409.81018 0 1464700 -409.8109 -409.8109 -1.1251921 -5.6360258 11.596257 -9.3358069 -409.8109 0 1464800 -409.81092 -409.81092 -8.1156233 -2.6799797 -13.834914 -7.8319764 -409.81092 0 1464900 -409.81092 -409.81092 0.2583525 0.15925764 0.56239103 0.053408836 -409.81092 0 1465000 -409.81092 -409.81092 -0.0007581217 -0.00048729984 0.0020588443 -0.0038459095 -409.81092 0 1465100 -409.81092 -409.81092 0.00015787149 -5.2535983e-05 -0.00043008682 0.00095623727 -409.81092 0 1465200 -409.81092 -409.81092 -4.4204228e-05 0.00017886245 -0.00073763105 0.00042615591 -409.81092 0 1465300 -409.81092 -409.81092 -1.4710121e-07 -1.2836422e-05 -2.9800728e-05 4.2195847e-05 -409.81092 0 1465400 -409.81092 -409.81092 6.5548985e-07 1.1487056e-06 2.4305675e-06 -1.6128036e-06 -409.81092 0 1465500 -409.81092 -409.81092 1.0887032e-08 7.8793476e-09 2.4302364e-08 4.7938529e-10 -409.81092 0 1465552 -409.81092 -409.81092 -3.2946752e-09 1.9829814e-10 -1.1005104e-08 9.2277987e-10 -409.81092 0 Loop time of 41.8653 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 = -409.810184491 -409.810917075 -409.810917075 Force two-norm initial, final = 0.748098 1.12635e-11 Force max component initial, final = 0.516017 9.35627e-12 Final line search alpha, max atom move = 1 9.35627e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.124 | 39.124 | 39.124 | 0.0 | 93.45 Neigh | 0.52753 | 0.52753 | 0.52753 | 0.0 | 1.26 Comm | 0.59189 | 0.59189 | 0.59189 | 0.0 | 1.41 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0020576 | 0.0020576 | 0.0020576 | 0.0 | 0.00 Other | | 1.619 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1465552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465552 -409.83004 -409.83004 -35.547035 511.02263 -441.88351 -175.78022 -409.83004 0 1465600 -409.83026 -409.83026 3.6309644 9.8232139 -5.9772377 7.046917 -409.83026 0 1465700 -409.83027 -409.83027 1.2670053 1.8275939 1.5926028 0.38081908 -409.83027 0 1465800 -409.83027 -409.83027 -0.42906407 -0.98305905 0.10771316 -0.41184633 -409.83027 0 1465900 -409.83027 -409.83027 -0.093269069 -0.014945877 0.12892935 -0.39379068 -409.83027 0 1466000 -409.83027 -409.83027 0.00047450013 -0.0015287574 -0.0014218352 0.0043740929 -409.83027 0 1466100 -409.83027 -409.83027 4.8993159e-06 -6.9578801e-06 1.0645048e-05 1.101078e-05 -409.83027 0 1466174 -409.83027 -409.83027 -3.3087288e-07 4.5291864e-07 -1.1303446e-07 -1.3325028e-06 -409.83027 0 Loop time of 28.9968 on 1 procs for 622 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 = -409.830037827 -409.830267726 -409.830267726 Force two-norm initial, final = 0.595882 3.95618e-09 Force max component initial, final = 0.434348 1.13261e-09 Final line search alpha, max atom move = 1 1.13261e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.203 | 27.203 | 27.203 | 0.0 | 93.81 Neigh | 0.42713 | 0.42713 | 0.42713 | 0.0 | 1.47 Comm | 0.26307 | 0.26307 | 0.26307 | 0.0 | 0.91 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.00 Other | | 1.102 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466174 -409.81397 -409.81397 32.432306 370.029 -415.38745 142.65537 -409.81397 0 1466200 -409.81412 -409.81412 -5.5504238 -5.0932736 -5.6252429 -5.9327551 -409.81412 0 1466300 -409.81413 -409.81413 -0.42009112 -3.0887469 3.1975388 -1.3690652 -409.81413 0 1466400 -409.81413 -409.81413 0.036178514 0.18819797 -0.29356047 0.21389803 -409.81413 0 1466500 -409.81413 -409.81413 -0.20935341 -0.28129682 -0.21903686 -0.12772654 -409.81413 0 1466600 -409.81413 -409.81413 -0.0054603392 0.0084841974 0.005298214 -0.030163429 -409.81413 0 1466638 -409.81413 -409.81413 -0.017730595 -0.010436669 -0.012446342 -0.030308773 -409.81413 0 Loop time of 21.0628 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 = -409.813974358 -409.81413492 -409.81413492 Force two-norm initial, final = 0.490545 2.9303e-05 Force max component initial, final = 0.353052 2.57599e-05 Final line search alpha, max atom move = 1 2.57599e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.806 | 19.806 | 19.806 | 0.0 | 94.03 Neigh | 0.18689 | 0.18689 | 0.18689 | 0.0 | 0.89 Comm | 0.42864 | 0.42864 | 0.42864 | 0.0 | 2.04 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.00 Other | | 0.6399 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1466638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466638 -409.75875 -409.75875 103.89965 194.27532 -373.77538 491.19902 -409.75875 0 1466700 -409.75954 -409.75954 21.155242 36.269422 10.359911 16.836393 -409.75954 0 1466800 -409.75956 -409.75956 -0.59755129 0.022658919 1.1879335 -3.0032463 -409.75956 0 1466900 -409.75956 -409.75956 1.576012 5.2251404 -0.39024383 -0.10686047 -409.75956 0 1467000 -409.75956 -409.75956 0.01840781 0.048111325 0.0070186211 9.3483118e-05 -409.75956 0 1467100 -409.75956 -409.75956 -0.001050961 0.00063444264 -0.0031583156 -0.00062901015 -409.75956 0 1467200 -409.75956 -409.75956 -7.5933206e-07 -4.5995063e-06 -1.3599634e-05 1.5921144e-05 -409.75956 0 1467300 -409.75956 -409.75956 -2.2303269e-06 -2.7650927e-06 -2.3242381e-06 -1.60165e-06 -409.75956 0 1467400 -409.75956 -409.75956 1.2821992e-07 7.5971639e-08 1.015094e-07 2.0717873e-07 -409.75956 0 1467500 -409.75956 -409.75956 1.8996788e-08 2.1026818e-08 8.1896575e-09 2.777389e-08 -409.75956 0 1467533 -409.75956 -409.75956 -6.1817456e-09 -1.5854927e-08 -3.3956487e-09 7.0533873e-10 -409.75956 0 Loop time of 41.0527 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 = -409.758751712 -409.759556714 -409.759556714 Force two-norm initial, final = 0.568316 1.3908e-11 Force max component initial, final = 0.417497 1.34759e-11 Final line search alpha, max atom move = 1 1.34759e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.563 | 38.563 | 38.563 | 0.0 | 93.94 Neigh | 0.53977 | 0.53977 | 0.53977 | 0.0 | 1.31 Comm | 0.46853 | 0.46853 | 0.46853 | 0.0 | 1.14 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.022464 | 0.022464 | 0.022464 | 0.0 | 0.05 Other | | 1.458 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1467533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467533 -409.66589 -409.66589 176.53398 6.9199907 -320.76414 843.44607 -409.66589 0 1467600 -409.66801 -409.66801 89.147946 96.385939 51.018604 120.03929 -409.66801 0 1467700 -409.66805 -409.66805 0.66473367 0.17088767 -0.45578577 2.2790991 -409.66805 0 1467800 -409.66805 -409.66805 0.32590997 -0.26830049 0.26898358 0.97704682 -409.66805 0 1467900 -409.66805 -409.66805 0.0026226385 -0.0055615554 0.028220706 -0.014791235 -409.66805 0 1468000 -409.66805 -409.66805 0.00060761547 0.002186082 0.0028223769 -0.0031856125 -409.66805 0 1468100 -409.66805 -409.66805 3.2517663e-05 -5.7919268e-06 7.4188693e-06 9.5926045e-05 -409.66805 0 1468200 -409.66805 -409.66805 1.4558983e-06 1.6191138e-06 1.3552778e-06 1.3933033e-06 -409.66805 0 1468300 -409.66805 -409.66805 -6.3060575e-07 -1.1173313e-06 -2.0246896e-07 -5.7201697e-07 -409.66805 0 1468400 -409.66805 -409.66805 -1.1312222e-07 -2.3357106e-07 -8.8943514e-08 -1.6852075e-08 -409.66805 0 Loop time of 39.7034 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665886795 -409.668053343 -409.668053343 Force two-norm initial, final = 0.803821 2.15345e-10 Force max component initial, final = 0.716948 1.98573e-10 Final line search alpha, max atom move = 1 1.98573e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.106 | 37.106 | 37.106 | 0.0 | 93.46 Neigh | 0.63785 | 0.63785 | 0.63785 | 0.0 | 1.61 Comm | 0.62519 | 0.62519 | 0.62519 | 0.0 | 1.57 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.00 Other | | 1.333 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1468400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468400 -409.54151 -409.54151 240.87739 -173.77977 -258.15886 1154.5708 -409.54151 0 1468500 -409.54537 -409.54537 -21.937994 -45.560025 26.213732 -46.46769 -409.54537 0 1468600 -409.5454 -409.5454 -0.64053121 -0.95696597 1.3148856 -2.2795133 -409.5454 0 1468700 -409.5454 -409.5454 0.012824086 -0.36199649 0.54916213 -0.14869338 -409.5454 0 1468795 -409.5454 -409.5454 0.00049885096 -0.0017402664 -0.010640691 0.013877511 -409.5454 0 Loop time of 18.6329 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 = -409.541514012 -409.545403067 -409.545403067 Force two-norm initial, final = 1.06735 1.62186e-05 Force max component initial, final = 0.981545 1.17955e-05 Final line search alpha, max atom move = 1 1.17955e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.93 | 16.93 | 16.93 | 0.0 | 90.86 Neigh | 0.8781 | 0.8781 | 0.8781 | 0.0 | 4.71 Comm | 0.22438 | 0.22438 | 0.22438 | 0.0 | 1.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.00 Other | | 0.5991 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468795 -409.39467 -409.39467 283.9622 -333.66287 -202.04746 1387.5969 -409.39467 0 1468800 -409.39825 -409.39825 -129.51605 -43.849942 -219.82727 -124.87095 -409.39825 0 1468900 -409.40011 -409.40011 -7.6559707 21.043257 -40.017976 -3.9931929 -409.40011 0 1469000 -409.40013 -409.40013 -0.4727135 0.31558596 -1.19859 -0.5351365 -409.40013 0 1469100 -409.40013 -409.40013 -0.47278608 -1.4236087 2.2077868 -2.2025363 -409.40013 0 1469200 -409.40013 -409.40013 -0.0037780196 -0.041323929 -0.045440847 0.075430717 -409.40013 0 1469300 -409.40013 -409.40013 -1.1788033e-05 -0.00016864136 0.00020016725 -6.6889982e-05 -409.40013 0 1469400 -409.40013 -409.40013 -2.2175174e-05 3.2550771e-05 -8.7065081e-06 -9.0369786e-05 -409.40013 0 1469500 -409.40013 -409.40013 -1.1089627e-10 1.009325e-08 -7.521425e-09 -2.9045142e-09 -409.40013 0 1469512 -409.40013 -409.40013 3.1603144e-08 3.2765181e-08 3.5961647e-08 2.6082604e-08 -409.40013 0 Loop time of 33.0131 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 = -409.394667908 -409.400127923 -409.400127923 Force two-norm initial, final = 1.28582 8.86286e-11 Force max component initial, final = 1.17987 3.05855e-11 Final line search alpha, max atom move = 1 3.05855e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.559 | 30.559 | 30.559 | 0.0 | 92.57 Neigh | 0.84282 | 0.84282 | 0.84282 | 0.0 | 2.55 Comm | 0.42424 | 0.42424 | 0.42424 | 0.0 | 1.29 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.00 Other | | 1.185 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1469512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469512 -409.2355 -409.2355 311.232 -454.86685 -148.82618 1537.389 -409.2355 0 1469600 -409.24191 -409.24191 7.0355726 14.767235 7.6273505 -1.2878677 -409.24191 0 1469700 -409.24199 -409.24199 -0.5463683 -0.17922653 -0.68558085 -0.77429753 -409.24199 0 1469800 -409.24199 -409.24199 -0.13884145 -0.077096304 0.030785447 -0.37021349 -409.24199 0 1469900 -409.24199 -409.24199 -0.030680334 -0.30703986 0.078497325 0.13650154 -409.24199 0 1470000 -409.24199 -409.24199 0.00065681179 0.0015351585 0.0012827801 -0.00084750323 -409.24199 0 1470069 -409.24199 -409.24199 8.2424817e-06 2.6392516e-05 0.00012649048 -0.00012815555 -409.24199 0 Loop time of 25.9621 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 = -409.23549759 -409.241989037 -409.241989037 Force two-norm initial, final = 1.43442 1.69741e-07 Force max component initial, final = 1.30754 1.08972e-07 Final line search alpha, max atom move = 1 1.08972e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.69 | 23.69 | 23.69 | 0.0 | 91.25 Neigh | 0.9738 | 0.9738 | 0.9738 | 0.0 | 3.75 Comm | 0.48228 | 0.48228 | 0.48228 | 0.0 | 1.86 Output | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.08 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.07 Other | | 0.7781 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470069 -409.07362 -409.07362 321.15415 -527.11562 -105.19767 1595.7757 -409.07362 0 1470100 -409.07997 -409.07997 17.809865 13.767442 18.588235 21.07392 -409.07997 0 1470200 -409.0804 -409.0804 1.1824555 0.90458527 1.3857712 1.2570099 -409.0804 0 1470300 -409.0804 -409.0804 -0.84269971 -3.903288 -1.4697745 2.8449634 -409.0804 0 1470400 -409.08041 -409.08041 -1.4184863 -1.7680053 -1.4659787 -1.0214749 -409.08041 0 1470500 -409.08041 -409.08041 -0.030031237 -0.17669437 -0.34673022 0.43333089 -409.08041 0 1470600 -409.08041 -409.08041 -0.0019370685 -0.053638749 -0.048102458 0.095930002 -409.08041 0 1470700 -409.08041 -409.08041 0.0060244892 0.0012526649 0.0027213129 0.01409949 -409.08041 0 1470800 -409.08041 -409.08041 4.276625e-05 3.4298458e-05 3.4569492e-05 5.9430801e-05 -409.08041 0 1470900 -409.08041 -409.08041 1.4035667e-08 3.2409479e-08 2.2263627e-08 -1.2566106e-08 -409.08041 0 1470980 -409.08041 -409.08041 4.0333092e-09 4.9134044e-09 3.0319546e-09 4.1545688e-09 -409.08041 0 Loop time of 41.5968 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 = -409.073616373 -409.080405588 -409.080405588 Force two-norm initial, final = 1.49821 7.54029e-12 Force max component initial, final = 1.35755 4.18215e-12 Final line search alpha, max atom move = 1 4.18215e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.651 | 38.651 | 38.651 | 0.0 | 92.92 Neigh | 0.74768 | 0.74768 | 0.74768 | 0.0 | 1.80 Comm | 0.65556 | 0.65556 | 0.65556 | 0.0 | 1.58 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.05 Other | | 1.519 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470980 -408.91727 -408.91727 311.0976 -561.50934 -71.477641 1566.2798 -408.91727 0 1471000 -408.92293 -408.92293 -124.63641 275.86187 -27.196505 -622.57458 -408.92293 0 1471100 -408.92365 -408.92365 2.9966976 -14.509098 33.554679 -10.055488 -408.92365 0 1471200 -408.92366 -408.92366 -2.2890465 0.39679654 -4.7189763 -2.5449596 -408.92366 0 1471300 -408.92366 -408.92366 -0.9807592 -0.61483358 -1.5982168 -0.72922721 -408.92366 0 1471400 -408.92366 -408.92366 -1.2610428 -1.3252658 -0.43857637 -2.0192864 -408.92366 0 1471500 -408.92366 -408.92366 -0.072948601 -0.2871683 -0.1496617 0.2179842 -408.92366 0 1471600 -408.92366 -408.92366 -0.035324238 -0.031395597 -0.010262739 -0.064314379 -408.92366 0 1471700 -408.92366 -408.92366 -0.0004131116 -0.0086933144 -0.013734009 0.021187988 -408.92366 0 1471800 -408.92366 -408.92366 -3.4892213e-06 -7.4904754e-06 -1.5152579e-05 1.217539e-05 -408.92366 0 1471900 -408.92366 -408.92366 6.4048692e-08 3.7080648e-08 -6.0794978e-09 1.6114493e-07 -408.92366 0 1471921 -408.92366 -408.92366 2.4533047e-08 -6.2561969e-09 8.7922172e-09 7.106312e-08 -408.92366 0 Loop time of 43.6304 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.917268771 -408.923660425 -408.923660425 Force two-norm initial, final = 1.48022 6.17996e-11 Force max component initial, final = 1.33282 6.04599e-11 Final line search alpha, max atom move = 1 6.04599e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.189 | 40.189 | 40.189 | 0.0 | 92.11 Neigh | 1.2302 | 1.2302 | 1.2302 | 0.0 | 2.82 Comm | 0.68763 | 0.68763 | 0.68763 | 0.0 | 1.58 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0021875 | 0.0021875 | 0.0021875 | 0.0 | 0.01 Other | | 1.521 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1471921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471921 -408.77302 -408.77302 291.11746 -549.30284 -44.062485 1466.7177 -408.77302 0 1472000 -408.77847 -408.77847 3.365339 19.793602 -0.59409464 -9.1034907 -408.77847 0 1472100 -408.7785 -408.7785 -0.66743981 1.7978118 0.90954707 -4.7096783 -408.7785 0 1472200 -408.77851 -408.77851 -0.93052045 -0.58667626 -4.8867783 2.6818932 -408.77851 0 1472300 -408.77851 -408.77851 0.005438671 0.033239053 -0.02624975 0.0093267094 -408.77851 0 1472400 -408.77851 -408.77851 0.00054504251 0.00032579221 0.00081713528 0.00049220005 -408.77851 0 1472408 -408.77851 -408.77851 9.261591e-05 0.00035894109 0.00018783236 -0.00026892572 -408.77851 0 Loop time of 22.9108 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 = -408.773022866 -408.778506017 -408.778506017 Force two-norm initial, final = 1.3914 4.99317e-07 Force max component initial, final = 1.24844 3.05677e-07 Final line search alpha, max atom move = 1 3.05677e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.904 | 20.904 | 20.904 | 0.0 | 91.24 Neigh | 0.82262 | 0.82262 | 0.82262 | 0.0 | 3.59 Comm | 0.37329 | 0.37329 | 0.37329 | 0.0 | 1.63 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.00 Other | | 0.8096 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71442 ave 71442 max 71442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71442 Ave neighs/atom = 615.879 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 : 1472408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472408 -408.6458 -408.6458 257.40253 -509.20705 -27.777595 1309.1923 -408.6458 0 1472500 -408.65007 -408.65007 19.868935 -10.343329 -10.388962 80.339094 -408.65007 0 1472600 -408.65009 -408.65009 -1.1269383 -1.852247 2.1247796 -3.6533474 -408.65009 0 1472700 -408.6501 -408.6501 2.1006654 6.4430234 1.1232123 -1.2642394 -408.6501 0 1472800 -408.6501 -408.6501 -0.054356724 -0.052455105 -0.075442509 -0.035172559 -408.6501 0 1472900 -408.6501 -408.6501 -7.7715157e-05 -7.6428206e-05 -5.6115038e-05 -0.00010060223 -408.6501 0 1473000 -408.6501 -408.6501 -3.8711548e-06 -3.9919801e-06 -3.8083512e-06 -3.8131331e-06 -408.6501 0 1473003 -408.6501 -408.6501 1.0902055e-05 2.5305377e-05 9.3380098e-06 -1.9372233e-06 -408.6501 0 Loop time of 27.7692 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 = -408.645798165 -408.650096456 -408.650096456 Force two-norm initial, final = 1.24668 2.59103e-08 Force max component initial, final = 1.11466 2.15548e-08 Final line search alpha, max atom move = 1 2.15548e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.252 | 25.252 | 25.252 | 0.0 | 90.93 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 3.63 Comm | 0.47884 | 0.47884 | 0.47884 | 0.0 | 1.72 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.00 Other | | 1.029 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 1473003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473003 -408.53921 -408.53921 217.43803 -438.382 -14.770077 1105.4662 -408.53921 0 1473100 -408.54222 -408.54222 11.069836 -4.8278181 45.903161 -7.8658348 -408.54222 0 1473200 -408.54224 -408.54224 -1.0437607 4.4460885 -3.7771665 -3.8002041 -408.54224 0 1473300 -408.54224 -408.54224 -0.45633534 -2.9581433 0.43528148 1.1538558 -408.54224 0 1473400 -408.54224 -408.54224 0.21440282 0.23371265 0.2417175 0.16777832 -408.54224 0 1473500 -408.54224 -408.54224 -0.0025216396 -0.0075463261 4.8121608e-05 -6.671439e-05 -408.54224 0 1473600 -408.54224 -408.54224 -0.00069692309 -0.00063995501 -0.00090105103 -0.00054976323 -408.54224 0 1473669 -408.54224 -408.54224 4.2634865e-05 4.6187306e-05 4.6062992e-05 3.5654296e-05 -408.54224 0 Loop time of 30.7942 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 = -408.539208034 -408.542242538 -408.542242538 Force two-norm initial, final = 1.05484 6.57896e-08 Force max component initial, final = 0.941431 3.93485e-08 Final line search alpha, max atom move = 1 3.93485e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.222 | 28.222 | 28.222 | 0.0 | 91.65 Neigh | 0.90229 | 0.90229 | 0.90229 | 0.0 | 2.93 Comm | 0.61436 | 0.61436 | 0.61436 | 0.0 | 2.00 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.00 Other | | 1.053 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 1473669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473669 -408.45574 -408.45574 168.60638 -352.00394 -7.5360329 865.35911 -408.45574 0 1473700 -408.45746 -408.45746 -9.4262528 11.014346 -17.27061 -22.022494 -408.45746 0 1473800 -408.45759 -408.45759 10.225977 5.6262477 -0.66868959 25.720372 -408.45759 0 1473900 -408.4576 -408.4576 -5.7281737 -9.6804055 -9.8045126 2.3003968 -408.4576 0 1474000 -408.4576 -408.4576 2.61826 4.0828436 -0.55071203 4.3226484 -408.4576 0 1474100 -408.4576 -408.4576 -0.062810638 -0.079891891 0.003157437 -0.11169746 -408.4576 0 1474200 -408.4576 -408.4576 0.10711418 0.15290652 0.099478617 0.068957406 -408.4576 0 1474300 -408.4576 -408.4576 -0.0053998034 -0.0097772452 -0.0090123702 0.0025902054 -408.4576 0 1474400 -408.4576 -408.4576 -0.0009555752 -0.00077678772 -0.00068933471 -0.0014006032 -408.4576 0 1474408 -408.4576 -408.4576 -0.0004100315 0.0034552701 -0.0041549528 -0.0005304118 -408.4576 0 Loop time of 34.5176 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 = -408.455737878 -408.457604973 -408.457604973 Force two-norm initial, final = 0.828564 4.65796e-06 Force max component initial, final = 0.737107 3.53955e-06 Final line search alpha, max atom move = 1 3.53955e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.886 | 31.886 | 31.886 | 0.0 | 92.37 Neigh | 1.0335 | 1.0335 | 1.0335 | 0.0 | 2.99 Comm | 0.56435 | 0.56435 | 0.56435 | 0.0 | 1.63 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.00 Other | | 1.032 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 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 : 1474408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474408 -408.39707 -408.39707 122.79106 -247.19908 -1.2714846 616.84375 -408.39707 0 1474500 -408.398 -408.398 -6.7077506 -33.188815 9.7547615 3.3108016 -408.398 0 1474600 -408.39801 -408.39801 -1.0261532 -3.4358026 2.2796659 -1.922323 -408.39801 0 1474700 -408.39801 -408.39801 0.29959761 0.19070177 0.32635235 0.38173872 -408.39801 0 1474800 -408.39801 -408.39801 0.087434469 0.027679435 0.025197382 0.20942659 -408.39801 0 1474900 -408.39801 -408.39801 6.0683075e-05 -0.00026132282 -0.00014043367 0.00058380571 -408.39801 0 1475000 -408.39801 -408.39801 -2.6299062e-07 -4.4732089e-07 -5.72593e-06 5.3842791e-06 -408.39801 0 1475100 -408.39801 -408.39801 2.1967045e-08 2.6415883e-08 1.9267203e-08 2.021805e-08 -408.39801 0 1475183 -408.39801 -408.39801 1.7687692e-09 3.7532129e-09 6.352053e-10 9.1788938e-10 -408.39801 0 Loop time of 35.563 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 = -408.397071138 -408.39800651 -408.39800651 Force two-norm initial, final = 0.589062 5.18402e-12 Force max component initial, final = 0.52551 3.19815e-12 Final line search alpha, max atom move = 1 3.19815e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.095 | 33.095 | 33.095 | 0.0 | 93.06 Neigh | 0.51636 | 0.51636 | 0.51636 | 0.0 | 1.45 Comm | 0.69646 | 0.69646 | 0.69646 | 0.0 | 1.96 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.038487 | 0.038487 | 0.038487 | 0.0 | 0.11 Other | | 1.217 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 1475183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475183 -408.36424 -408.36424 68.8894 -139.22668 0.82872732 345.06615 -408.36424 0 1475200 -408.36449 -408.36449 -30.098612 -94.598818 -33.917276 38.220258 -408.36449 0 1475300 -408.36454 -408.36454 -2.3058855 -6.6949678 0.10743812 -0.33012673 -408.36454 0 1475400 -408.36454 -408.36454 0.9330664 3.3443918 -1.1634007 0.61820805 -408.36454 0 1475500 -408.36454 -408.36454 0.45785101 1.2316468 1.3925832 -1.250677 -408.36454 0 1475600 -408.36454 -408.36454 0.061929312 0.22709052 0.3291556 -0.37045818 -408.36454 0 1475658 -408.36454 -408.36454 0.0013395354 0.001218717 0.0075102526 -0.0047103633 -408.36454 0 Loop time of 21.8953 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.364236795 -408.364541173 -408.364541173 Force two-norm initial, final = 0.330238 1.40127e-05 Force max component initial, final = 0.294009 6.39931e-06 Final line search alpha, max atom move = 1 6.39931e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 92.81 Neigh | 0.47573 | 0.47573 | 0.47573 | 0.0 | 2.17 Comm | 0.34733 | 0.34733 | 0.34733 | 0.0 | 1.59 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.00 Other | | 0.7493 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 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 : 1475658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475658 -408.35777 -408.35777 14.035071 -26.501364 0.18820796 68.418368 -408.35777 0 1475700 -408.3578 -408.3578 5.7513236 7.2728065 3.2370548 6.7441095 -408.3578 0 1475800 -408.3578 -408.3578 -0.73582358 -0.14209383 -1.135738 -0.92963885 -408.3578 0 1475900 -408.3578 -408.3578 0.42152257 -0.27627924 2.0511986 -0.5103516 -408.3578 0 1476000 -408.3578 -408.3578 0.068095636 0.059370905 -0.080116986 0.22503299 -408.3578 0 1476100 -408.3578 -408.3578 0.0042971335 0.047011515 0.01120596 -0.045326075 -408.3578 0 Loop time of 20.1368 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 = -408.357773921 -408.357800142 -408.357800142 Force two-norm initial, final = 0.0681863 5.67711e-05 Force max component initial, final = 0.058299 4.00592e-05 Final line search alpha, max atom move = 1 4.00592e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 94.49 Neigh | 0.089412 | 0.089412 | 0.089412 | 0.0 | 0.44 Comm | 0.20577 | 0.20577 | 0.20577 | 0.0 | 1.02 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.00 Other | | 0.8141 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 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 : 1476100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476100 -408.37778 -408.37778 -37.511302 87.507822 -0.10414224 -199.93758 -408.37778 0 1476200 -408.37789 -408.37789 -0.37433203 -2.3068536 -0.16361 1.3474675 -408.37789 0 1476300 -408.37789 -408.37789 0.19286151 -0.70725515 1.4253154 -0.1394757 -408.37789 0 1476400 -408.37789 -408.37789 -0.00018766906 -0.00035882143 0.0012839028 -0.0014880885 -408.37789 0 1476500 -408.37789 -408.37789 -0.0014358443 -0.0018111463 -0.0011864568 -0.0013099299 -408.37789 0 1476600 -408.37789 -408.37789 6.5802618e-08 7.137792e-08 5.348194e-08 7.2547993e-08 -408.37789 0 1476638 -408.37789 -408.37789 -3.3924628e-08 -6.5507797e-08 3.6136951e-09 -3.9879782e-08 -408.37789 0 Loop time of 24.6502 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.37777513 -408.377890722 -408.377890722 Force two-norm initial, final = 0.194461 6.60827e-11 Force max component initial, final = 0.170368 5.58158e-11 Final line search alpha, max atom move = 1 5.58158e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.053 | 23.053 | 23.053 | 0.0 | 93.52 Neigh | 0.4679 | 0.4679 | 0.4679 | 0.0 | 1.90 Comm | 0.3038 | 0.3038 | 0.3038 | 0.0 | 1.23 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.824 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476638 -408.42389 -408.42389 -92.687824 191.3844 0.1843989 -469.63227 -408.42389 0 1476700 -408.42443 -408.42443 -0.31260428 31.674824 -11.194664 -21.417973 -408.42443 0 1476800 -408.42446 -408.42446 2.7462023 0.211496 8.9365176 -0.9094068 -408.42446 0 1476900 -408.42446 -408.42446 0.081758929 0.32669241 -0.11539817 0.033982546 -408.42446 0 1477000 -408.42446 -408.42446 -0.84247304 -0.99741355 -0.86388465 -0.66612091 -408.42446 0 1477100 -408.42446 -408.42446 0.00076064604 0.0091484246 -0.0065252098 -0.0003412767 -408.42446 0 1477200 -408.42446 -408.42446 0.00015612057 5.5737375e-05 0.00033060272 8.2021622e-05 -408.42446 0 1477300 -408.42446 -408.42446 5.2822299e-07 3.1902539e-06 -2.3904251e-06 7.8484021e-07 -408.42446 0 1477354 -408.42446 -408.42446 2.9677589e-07 1.2116986e-06 -4.09875e-08 -2.8038341e-07 -408.42446 0 Loop time of 33.0505 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 = -408.42389253 -408.42445798 -408.42445798 Force two-norm initial, final = 0.449656 1.06794e-09 Force max component initial, final = 0.400162 1.03229e-09 Final line search alpha, max atom move = 1 1.03229e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.705 | 30.705 | 30.705 | 0.0 | 92.90 Neigh | 0.84254 | 0.84254 | 0.84254 | 0.0 | 2.55 Comm | 0.35118 | 0.35118 | 0.35118 | 0.0 | 1.06 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.05 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.07 Other | | 1.113 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 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 : 1477354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477354 -408.49535 -408.49535 -141.97136 291.29029 2.7763977 -719.98075 -408.49535 0 1477400 -408.49659 -408.49659 22.689636 45.362385 -38.932337 61.638859 -408.49659 0 1477500 -408.49668 -408.49668 8.4572596 10.946586 10.887126 3.5380671 -408.49668 0 1477600 -408.49668 -408.49668 -1.1979549 -1.6783642 -0.94408411 -0.97141645 -408.49668 0 1477700 -408.49668 -408.49668 -0.47246733 -0.5576083 -0.53318439 -0.32660929 -408.49668 0 1477800 -408.49668 -408.49668 0.057530506 0.042161157 0.06587737 0.064552991 -408.49668 0 1477895 -408.49668 -408.49668 0.0067985424 0.10062855 -0.075255034 -0.0049778884 -408.49668 0 Loop time of 25.1016 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 = -408.49534945 -408.496681915 -408.496681915 Force two-norm initial, final = 0.688436 0.000107963 Force max component initial, final = 0.61342 8.57135e-05 Final line search alpha, max atom move = 1 8.57135e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.103 | 23.103 | 23.103 | 0.0 | 92.04 Neigh | 0.69249 | 0.69249 | 0.69249 | 0.0 | 2.76 Comm | 0.40124 | 0.40124 | 0.40124 | 0.0 | 1.60 Output | 0.016555 | 0.016555 | 0.016555 | 0.0 | 0.07 Modify | 0.017514 | 0.017514 | 0.017514 | 0.0 | 0.07 Other | | 0.8712 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 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 : 1477895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477895 -408.59078 -408.59078 -186.99736 381.0606 8.3598796 -950.41256 -408.59078 0 1477900 -408.59233 -408.59233 -60.587956 106.95367 -173.56001 -115.15753 -408.59233 0 1478000 -408.59311 -408.59311 -1.7893929 6.5484171 -6.0465418 -5.8700539 -408.59311 0 1478100 -408.59313 -408.59313 -0.11861809 -1.1678492 -0.12390862 0.93590354 -408.59313 0 1478200 -408.59313 -408.59313 0.27446996 0.64496604 0.3150699 -0.13662606 -408.59313 0 1478300 -408.59313 -408.59313 0.0056450667 0.024544242 0.023429806 -0.031038848 -408.59313 0 1478400 -408.59313 -408.59313 -0.057234626 -0.051718822 -0.1403116 0.02032654 -408.59313 0 1478500 -408.59313 -408.59313 0.0059729112 -0.011597933 0.0062336675 0.023282999 -408.59313 0 1478600 -408.59313 -408.59313 -1.5956361e-05 -8.216153e-05 6.6627626e-05 -3.2335177e-05 -408.59313 0 Loop time of 32.5168 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.59078035 -408.593131866 -408.593131866 Force two-norm initial, final = 0.907666 1.5363e-06 Force max component initial, final = 0.80963 4.03018e-07 Final line search alpha, max atom move = 1 4.03018e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.175 | 30.175 | 30.175 | 0.0 | 92.80 Neigh | 0.67708 | 0.67708 | 0.67708 | 0.0 | 2.08 Comm | 0.38525 | 0.38525 | 0.38525 | 0.0 | 1.18 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.00 Other | | 1.278 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1478600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478600 -408.70814 -408.70814 -228.05195 448.84423 18.789293 -1151.7894 -408.70814 0 1478700 -408.71162 -408.71162 8.7137326 10.440776 1.6326024 14.067819 -408.71162 0 1478800 -408.71165 -408.71165 0.47695138 -2.9773231 -0.48010889 4.8882862 -408.71165 0 1478900 -408.71166 -408.71166 1.2518204 6.6807687 -1.2155857 -1.7097219 -408.71166 0 1479000 -408.71166 -408.71166 0.10928216 0.12525625 0.0237645 0.17882572 -408.71166 0 1479100 -408.71166 -408.71166 -0.00091015308 -0.00061265798 -0.00058316641 -0.0015346349 -408.71166 0 1479200 -408.71166 -408.71166 3.5287517e-07 2.194185e-07 1.4445266e-06 -6.0531957e-07 -408.71166 0 1479205 -408.71166 -408.71166 9.435205e-08 -2.3714558e-07 2.2937481e-08 4.9726425e-07 -408.71166 0 Loop time of 28.2837 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 = -408.708138078 -408.711655692 -408.711655692 Force two-norm initial, final = 1.09632 5.30056e-10 Force max component initial, final = 0.980991 4.23572e-10 Final line search alpha, max atom move = 1 4.23572e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.68 | 25.68 | 25.68 | 0.0 | 90.80 Neigh | 0.92456 | 0.92456 | 0.92456 | 0.0 | 3.27 Comm | 0.50823 | 0.50823 | 0.50823 | 0.0 | 1.80 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.08 Other | | 1.149 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 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 : 1479205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479205 -408.84435 -408.84435 -260.8181 495.1203 33.268539 -1310.8431 -408.84435 0 1479300 -408.84891 -408.84891 5.7979501 39.193647 33.508335 -55.308132 -408.84891 0 1479400 -408.84903 -408.84903 5.7464959 3.23343 0.10725619 13.898801 -408.84903 0 1479500 -408.84903 -408.84903 -0.18198217 1.5980907 -1.2602365 -0.88380074 -408.84903 0 1479600 -408.84903 -408.84903 0.015404434 -0.022847898 -0.019604246 0.088665446 -408.84903 0 1479700 -408.84903 -408.84903 -0.012775406 -0.04456494 -0.048904261 0.055142984 -408.84903 0 Loop time of 23.6185 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 = -408.844348149 -408.849034413 -408.849034413 Force two-norm initial, final = 1.24398 7.36947e-05 Force max component initial, final = 1.1162 4.69617e-05 Final line search alpha, max atom move = 1 4.69617e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 90.19 Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 4.93 Comm | 0.32796 | 0.32796 | 0.32796 | 0.0 | 1.39 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.021539 | 0.021539 | 0.021539 | 0.0 | 0.09 Other | | 0.8043 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 1479700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479700 -408.99514 -408.99514 -285.98955 519.13618 53.160661 -1430.2655 -408.99514 0 1479800 -409.00071 -409.00071 -20.190401 6.5606315 -69.062186 1.9303528 -409.00071 0 1479900 -409.00082 -409.00082 2.039445 3.2543341 -1.5500376 4.4140384 -409.00082 0 1480000 -409.00082 -409.00082 -0.4522803 -0.3435312 1.1600144 -2.1733241 -409.00082 0 1480100 -409.00083 -409.00083 -0.03095394 -0.0024253007 0.26140941 -0.35184593 -409.00083 0 1480200 -409.00083 -409.00083 -0.027046108 -0.032481176 -0.01290429 -0.035752857 -409.00083 0 1480300 -409.00083 -409.00083 -0.0030175957 0.00066446676 -0.0096319716 -8.5282248e-05 -409.00083 0 1480400 -409.00083 -409.00083 4.8511052e-06 0.00032589165 -0.00059126247 0.00027992413 -409.00083 0 1480403 -409.00083 -409.00083 1.7449635e-05 -6.7929968e-05 -4.8340251e-05 0.00016861912 -409.00083 0 Loop time of 32.9196 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 = -408.99513754 -409.000825987 -409.000825987 Force two-norm initial, final = 1.35187 2.77993e-07 Force max component initial, final = 1.21758 1.43569e-07 Final line search alpha, max atom move = 1 1.43569e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.154 | 30.154 | 30.154 | 0.0 | 91.60 Neigh | 1.0755 | 1.0755 | 1.0755 | 0.0 | 3.27 Comm | 0.51649 | 0.51649 | 0.51649 | 0.0 | 1.57 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.00 Other | | 1.172 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480403 -409.15475 -409.15475 -298.45717 510.27951 81.772965 -1487.424 -409.15475 0 1480500 -409.16091 -409.16091 -24.27831 -95.396569 -9.7886222 32.35026 -409.16091 0 1480600 -409.16106 -409.16106 2.1631683 3.7222763 0.39084547 2.3763832 -409.16106 0 1480700 -409.16106 -409.16106 -0.82991934 -1.9323628 4.1492276 -4.7066228 -409.16106 0 1480800 -409.16106 -409.16106 -0.13622503 -0.15694462 -0.16415189 -0.087578592 -409.16106 0 1480900 -409.16106 -409.16106 1.0573114e-05 0.00036705802 -0.00066479708 0.0003294584 -409.16106 0 1480991 -409.16106 -409.16106 7.0368693e-08 -2.318181e-07 1.0133095e-06 -5.7038531e-07 -409.16106 0 Loop time of 27.8048 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 = -409.154748991 -409.161064294 -409.161064294 Force two-norm initial, final = 1.39938 2.2364e-09 Force max component initial, final = 1.26589 8.62211e-10 Final line search alpha, max atom move = 1 8.62211e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.885 | 24.885 | 24.885 | 0.0 | 89.50 Neigh | 1.3557 | 1.3557 | 1.3557 | 0.0 | 4.88 Comm | 0.56848 | 0.56848 | 0.56848 | 0.0 | 2.04 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.00 Other | | 0.9943 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 120 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480991 -409.31583 -409.31583 -297.08902 462.55527 118.38155 -1472.2039 -409.31583 0 1481000 -409.32027 -409.32027 -472.03158 -89.869536 -672.20961 -654.01558 -409.32027 0 1481100 -409.3221 -409.3221 -17.022724 13.34932 -34.387514 -30.029977 -409.3221 0 1481200 -409.3222 -409.3222 0.18564868 0.08163667 0.22175201 0.25355736 -409.3222 0 1481300 -409.3222 -409.3222 0.15046024 -0.2513119 0.10780315 0.59488946 -409.3222 0 1481400 -409.3222 -409.3222 -0.53890014 -1.3542873 0.24919806 -0.51161122 -409.3222 0 1481500 -409.3222 -409.3222 0.059082487 -0.085256685 0.093031107 0.16947304 -409.3222 0 1481600 -409.3222 -409.3222 0.00037664912 0.00044931369 0.00037624004 0.00030439364 -409.3222 0 1481655 -409.3222 -409.3222 -3.216519e-05 0.00030596509 -0.00019237759 -0.00021008306 -409.3222 0 Loop time of 31.1844 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 = -409.315827874 -409.322200416 -409.322200416 Force two-norm initial, final = 1.37713 3.83215e-07 Force max component initial, final = 1.25259 2.60186e-07 Final line search alpha, max atom move = 1 2.60186e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.297 | 28.297 | 28.297 | 0.0 | 90.74 Neigh | 1.132 | 1.132 | 1.132 | 0.0 | 3.63 Comm | 0.67553 | 0.67553 | 0.67553 | 0.0 | 2.17 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.00 Other | | 1.078 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1481655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481655 -409.46955 -409.46955 -280.05654 375.37313 164.16262 -1379.7054 -409.46955 0 1481700 -409.47496 -409.47496 19.237801 1.5463869 43.463963 12.703054 -409.47496 0 1481800 -409.47529 -409.47529 -0.5324177 3.2894978 -4.9846073 0.097856415 -409.47529 0 1481900 -409.4753 -409.4753 1.2811505 -1.5941435 1.2982696 4.1393254 -409.4753 0 1482000 -409.4753 -409.4753 0.37285818 -0.80318811 1.8341882 0.087574482 -409.4753 0 1482100 -409.4753 -409.4753 0.093822879 0.17358752 0.14608468 -0.038203564 -409.4753 0 1482200 -409.4753 -409.4753 0.0083743172 -0.035277205 0.039958823 0.020441334 -409.4753 0 1482211 -409.4753 -409.4753 -0.0003612234 0.0061650248 -0.011131769 0.0038830735 -409.4753 0 Loop time of 25.9617 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.469548605 -409.47529872 -409.47529872 Force two-norm initial, final = 1.28235 1.91797e-05 Force max component initial, final = 1.17358 9.46646e-06 Final line search alpha, max atom move = 1 9.46646e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.872 | 23.872 | 23.872 | 0.0 | 91.95 Neigh | 0.75944 | 0.75944 | 0.75944 | 0.0 | 2.93 Comm | 0.39979 | 0.39979 | 0.39979 | 0.0 | 1.54 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.9287 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1482211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482211 -409.60613 -409.60613 -248.92756 244.1878 218.02482 -1208.9953 -409.60613 0 1482300 -409.61056 -409.61056 -7.4702142 7.0589078 -18.905364 -10.564186 -409.61056 0 1482400 -409.61063 -409.61063 -2.6993299 -6.2593928 -0.88294702 -0.95564971 -409.61063 0 1482500 -409.61063 -409.61063 -2.0138476 -2.5999261 -1.2983131 -2.1433035 -409.61063 0 1482600 -409.61063 -409.61063 -0.67469438 -1.0914345 -0.1283128 -0.80433585 -409.61063 0 1482700 -409.61063 -409.61063 -0.00017216311 -0.0030415805 -0.00015429547 0.0026793866 -409.61063 0 1482800 -409.61063 -409.61063 0.00018627125 0.00028525736 0.00015419967 0.00011935671 -409.61063 0 1482900 -409.61063 -409.61063 -3.7252083e-06 -1.0358296e-06 -3.6364862e-06 -6.5033091e-06 -409.61063 0 1483000 -409.61063 -409.61063 1.6994537e-09 5.5457978e-09 -1.8784921e-09 1.4310552e-09 -409.61063 0 1483100 -409.61063 -409.61063 1.0840312e-08 2.2569676e-08 -7.030452e-09 1.6981713e-08 -409.61063 0 1483108 -409.61063 -409.61063 1.6335845e-08 5.4272739e-09 5.5495333e-09 3.8030727e-08 -409.61063 0 Loop time of 40.7241 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.606126976 -409.610632938 -409.610632938 Force two-norm initial, final = 1.11726 3.3362e-11 Force max component initial, final = 1.02812 3.23477e-11 Final line search alpha, max atom move = 1 3.23477e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.154 | 38.154 | 38.154 | 0.0 | 93.69 Neigh | 0.4691 | 0.4691 | 0.4691 | 0.0 | 1.15 Comm | 0.56974 | 0.56974 | 0.56974 | 0.0 | 1.40 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.06 Other | | 1.508 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1483108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483108 -409.71592 -409.71592 -201.30692 85.317096 276.4663 -965.70414 -409.71592 0 1483200 -409.71879 -409.71879 -28.977224 -74.008308 -49.105356 36.181991 -409.71879 0 1483300 -409.71883 -409.71883 6.2533401 2.0429994 3.9690995 12.747921 -409.71883 0 1483400 -409.71884 -409.71884 -0.30381053 -4.4711367 1.223895 2.3358102 -409.71884 0 1483500 -409.71884 -409.71884 -0.85599655 -0.36938833 -1.2386313 -0.95997006 -409.71884 0 1483600 -409.71884 -409.71884 0.12933512 0.22315717 0.02004316 0.14480502 -409.71884 0 1483700 -409.71884 -409.71884 -0.0054472384 0.018290273 -0.015716767 -0.018915221 -409.71884 0 1483800 -409.71884 -409.71884 -0.0017859077 -0.00055305367 -0.0030476568 -0.0017570126 -409.71884 0 1483900 -409.71884 -409.71884 -1.4988424e-07 -4.562192e-07 -4.9212117e-07 4.9868765e-07 -409.71884 0 1483917 -409.71884 -409.71884 -2.2208239e-07 -2.5383777e-07 -2.4849221e-07 -1.639172e-07 -409.71884 0 Loop time of 37.6148 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 = -409.715924703 -409.718837012 -409.718837012 Force two-norm initial, final = 0.898779 5.20346e-10 Force max component initial, final = 0.821054 2.15762e-10 Final line search alpha, max atom move = 1 2.15762e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.448 | 34.448 | 34.448 | 0.0 | 91.58 Neigh | 1.2096 | 1.2096 | 1.2096 | 0.0 | 3.22 Comm | 0.6284 | 0.6284 | 0.6284 | 0.0 | 1.67 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.06 Other | | 1.307 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1483917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483917 -409.79115 -409.79115 -136.28273 -96.72821 337.45591 -649.5759 -409.79115 0 1484000 -409.7925 -409.7925 6.1732292 1.9284382 11.692663 4.8985863 -409.7925 0 1484100 -409.79252 -409.79252 -1.105643 -5.6234361 1.2651679 1.0413392 -409.79252 0 1484200 -409.79252 -409.79252 1.6995013 2.553301 2.0471533 0.49804962 -409.79252 0 1484300 -409.79252 -409.79252 0.088459101 0.3679951 -0.16565473 0.063036928 -409.79252 0 1484400 -409.79252 -409.79252 -0.12840838 -0.11143501 -0.18858845 -0.085201669 -409.79252 0 1484500 -409.79252 -409.79252 -0.0046154699 -0.0020075583 -0.005981482 -0.0058573693 -409.79252 0 1484600 -409.79252 -409.79252 -0.00019432567 -4.8515785e-05 -0.00031564846 -0.00021881276 -409.79252 0 1484700 -409.79252 -409.79252 -1.8753322e-08 -1.9976267e-08 -2.4550921e-08 -1.1732776e-08 -409.79252 0 1484800 -409.79252 -409.79252 -3.2794538e-09 -1.5519782e-08 3.8996677e-09 1.7817523e-09 -409.79252 0 1484841 -409.79252 -409.79252 -6.4249896e-10 3.138511e-10 2.0483777e-10 -2.4461858e-09 -409.79252 0 Loop time of 42.3413 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 = -409.791149862 -409.792524098 -409.792524098 Force two-norm initial, final = 0.654533 3.43267e-12 Force max component initial, final = 0.552187 2.07969e-12 Final line search alpha, max atom move = 1 2.07969e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.543 | 39.543 | 39.543 | 0.0 | 93.39 Neigh | 0.85967 | 0.85967 | 0.85967 | 0.0 | 2.03 Comm | 0.5433 | 0.5433 | 0.5433 | 0.0 | 1.28 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0020604 | 0.0020604 | 0.0020604 | 0.0 | 0.00 Other | | 1.393 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1484841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484841 -409.82754 -409.82754 -70.271081 -285.30171 389.3067 -314.81823 -409.82754 0 1484900 -409.82792 -409.82792 3.646593 7.2524793 -2.3223176 6.0096173 -409.82792 0 1485000 -409.82793 -409.82793 -1.2783119 0.69516128 3.1835439 -7.7136408 -409.82793 0 1485100 -409.82793 -409.82793 -1.9430965 -1.8695242 -1.4516312 -2.5081341 -409.82793 0 1485180 -409.82793 -409.82793 0.024198101 0.021169803 0.035327864 0.016096637 -409.82793 0 Loop time of 15.6388 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 = -409.827542453 -409.827927463 -409.827927463 Force two-norm initial, final = 0.498434 3.90013e-05 Force max component initial, final = 0.330904 3.00204e-05 Final line search alpha, max atom move = 1 3.00204e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.422 | 14.422 | 14.422 | 0.0 | 92.22 Neigh | 0.34066 | 0.34066 | 0.34066 | 0.0 | 2.18 Comm | 0.21757 | 0.21757 | 0.21757 | 0.0 | 1.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Other | | 0.6572 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1485180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485180 -409.82569 -409.82569 3.8637261 -446.21849 433.50033 24.309341 -409.82569 0 1485200 -409.8258 -409.8258 -1.9876957 -2.8261202 -8.075135 4.9381681 -409.8258 0 1485300 -409.8258 -409.8258 0.95415109 0.91122291 -2.3864899 4.3377203 -409.8258 0 1485400 -409.8258 -409.8258 -1.094424 -2.5017581 -2.5876732 1.8061593 -409.8258 0 1485500 -409.8258 -409.8258 -1.1839969 -1.4282234 -1.1302496 -0.99351783 -409.8258 0 1485600 -409.8258 -409.8258 -0.10319337 0.015389172 -0.076144858 -0.24882441 -409.8258 0 1485690 -409.8258 -409.8258 -0.004485656 -0.0015676425 -0.0054792563 -0.0064100691 -409.8258 0 Loop time of 23.0432 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 = -409.825686253 -409.825804524 -409.825804524 Force two-norm initial, final = 0.529843 1.44254e-05 Force max component initial, final = 0.379257 5.44811e-06 Final line search alpha, max atom move = 1 5.44811e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.818 | 21.818 | 21.818 | 0.0 | 94.68 Neigh | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.53 Comm | 0.2083 | 0.2083 | 0.2083 | 0.0 | 0.90 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.09 Other | | 0.8733 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1485690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485690 -409.79073 -409.79073 64.697467 -578.93105 454.49807 318.52538 -409.79073 0 1485700 -409.79111 -409.79111 -10.837164 -11.92079 -17.460204 -3.1304987 -409.79111 0 1485800 -409.79118 -409.79118 2.2120512 0.066087533 3.7420612 2.828005 -409.79118 0 1485900 -409.79118 -409.79118 -0.42064551 -1.7005333 2.4513779 -2.0127811 -409.79118 0 1486000 -409.79118 -409.79118 0.11582782 0.93105813 -0.24431742 -0.33925726 -409.79118 0 1486100 -409.79119 -409.79119 0.12017175 -0.17547393 0.41784228 0.11814691 -409.79119 0 1486200 -409.79119 -409.79119 0.010691665 -0.020572325 0.027886817 0.024760504 -409.79119 0 1486242 -409.79119 -409.79119 0.024027382 0.026207161 0.0061327937 0.039742192 -409.79119 0 Loop time of 25.2914 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 = -409.790726324 -409.791185201 -409.791185201 Force two-norm initial, final = 0.687955 4.67335e-05 Force max component initial, final = 0.492056 3.37763e-05 Final line search alpha, max atom move = 1 3.37763e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.72 | 23.72 | 23.72 | 0.0 | 93.78 Neigh | 0.42431 | 0.42431 | 0.42431 | 0.0 | 1.68 Comm | 0.23618 | 0.23618 | 0.23618 | 0.0 | 0.93 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.00 Other | | 0.9098 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1486242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486242 -409.73108 -409.73108 112.65735 -658.43806 454.30611 542.104 -409.73108 0 1486300 -409.73211 -409.73211 3.6054656 6.1052284 0.043155138 4.6680134 -409.73211 0 1486400 -409.73213 -409.73213 -0.58424868 -4.2257767 2.2009999 0.2720307 -409.73213 0 1486500 -409.73213 -409.73213 -1.9050316 -2.103517 -1.2353247 -2.3762531 -409.73213 0 1486600 -409.73213 -409.73213 -2.2248366 -0.82301012 -4.1208297 -1.7306699 -409.73213 0 1486700 -409.73213 -409.73213 0.001527288 0.0021503336 0.0018820079 0.00054952265 -409.73213 0 1486800 -409.73213 -409.73213 -7.7295949e-06 -0.00014625297 0.00015836756 -3.5303374e-05 -409.73213 0 1486900 -409.73213 -409.73213 -1.6259708e-06 -3.8545341e-06 -1.6212612e-06 5.9788289e-07 -409.73213 0 1487000 -409.73213 -409.73213 2.7175939e-08 1.9788442e-08 1.4492121e-08 4.7247255e-08 -409.73213 0 1487023 -409.73213 -409.73213 1.0213107e-08 -1.5179491e-09 1.0135819e-08 2.2021452e-08 -409.73213 0 Loop time of 35.6553 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 = -409.731079193 -409.732129551 -409.732129551 Force two-norm initial, final = 0.835815 2.1296e-11 Force max component initial, final = 0.559659 1.87159e-11 Final line search alpha, max atom move = 1 1.87159e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.352 | 33.352 | 33.352 | 0.0 | 93.54 Neigh | 0.39656 | 0.39656 | 0.39656 | 0.0 | 1.11 Comm | 0.44625 | 0.44625 | 0.44625 | 0.0 | 1.25 Output | 0.041113 | 0.041113 | 0.041113 | 0.0 | 0.12 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.06 Other | | 1.397 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487023 -409.79678 -409.79678 -125.19226 11.295625 196.71928 -583.59169 -409.79678 0 1487100 -409.79784 -409.79784 2.0733661 4.0077953 3.6441089 -1.4318057 -409.79784 0 1487200 -409.79786 -409.79786 2.3392545 1.0866829 3.4334737 2.4976068 -409.79786 0 1487300 -409.79786 -409.79786 1.4948201 0.62654869 3.2792653 0.57864628 -409.79786 0 1487400 -409.79786 -409.79786 1.2514792 0.30453246 0.39810524 3.0517998 -409.79786 0 1487500 -409.79786 -409.79786 0.028550357 0.0430035 0.047713707 -0.0050661354 -409.79786 0 1487545 -409.79786 -409.79786 -0.033539281 -0.13188475 0.10181977 -0.070552864 -409.79786 0 Loop time of 24.4188 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 = -409.796784823 -409.79785805 -409.79785805 Force two-norm initial, final = 0.548794 0.000160469 Force max component initial, final = 0.496084 0.000112098 Final line search alpha, max atom move = 1 0.000112098 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.409 | 22.409 | 22.409 | 0.0 | 91.77 Neigh | 0.75017 | 0.75017 | 0.75017 | 0.0 | 3.07 Comm | 0.44503 | 0.44503 | 0.44503 | 0.0 | 1.82 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.09 Other | | 0.793 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487545 -409.73139 -409.73139 125.67775 -703.50022 483.78569 596.74779 -409.73139 0 1487600 -409.73259 -409.73259 -10.784753 -4.2638912 -8.7598079 -19.33056 -409.73259 0 1487700 -409.73263 -409.73263 -2.7828748 -3.4420972 -1.0394466 -3.8670806 -409.73263 0 1487800 -409.73263 -409.73263 -0.029432376 0.19057044 0.073763066 -0.35263063 -409.73263 0 1487900 -409.73263 -409.73263 0.039487416 0.043151401 0.04075031 0.034560537 -409.73263 0 1487997 -409.73263 -409.73263 3.0636135e-07 2.8733377e-05 -3.5043377e-05 7.2290839e-06 -409.73263 0 Loop time of 21.9597 on 1 procs for 452 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 = -409.731390143 -409.732630334 -409.732630334 Force two-norm initial, final = 0.90148 5.89864e-08 Force max component initial, final = 0.597954 2.9781e-08 Final line search alpha, max atom move = 1 2.9781e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.248 | 20.248 | 20.248 | 0.0 | 92.20 Neigh | 0.55141 | 0.55141 | 0.55141 | 0.0 | 2.51 Comm | 0.25487 | 0.25487 | 0.25487 | 0.0 | 1.16 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.00 Other | | 0.9047 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487997 -409.65826 -409.65826 140.76996 -688.78395 438.89116 672.20266 -409.65826 0 1488000 -409.6586 -409.6586 -124.47028 -136.09839 -499.80802 262.49557 -409.6586 0 1488100 -409.65972 -409.65972 -5.5676973 -10.057603 -6.1459694 -0.49951984 -409.65972 0 1488200 -409.65973 -409.65973 -0.91501635 -2.7270478 1.5037973 -1.5217986 -409.65973 0 1488300 -409.65973 -409.65973 -0.053816837 -0.13789112 0.09955971 -0.1231191 -409.65973 0 1488400 -409.65973 -409.65973 -0.021618112 -0.033580605 -0.037510884 0.0062371525 -409.65973 0 1488500 -409.65973 -409.65973 -5.0624739e-05 -5.6990904e-06 -6.99885e-05 -7.6186626e-05 -409.65973 0 1488600 -409.65973 -409.65973 -1.1967761e-07 -5.7916979e-07 3.76498e-07 -1.5636103e-07 -409.65973 0 1488644 -409.65973 -409.65973 -4.7718166e-08 -2.0132186e-08 -8.1243652e-08 -4.1778659e-08 -409.65973 0 Loop time of 31.6508 on 1 procs for 647 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 = -409.658256713 -409.65973343 -409.65973343 Force two-norm initial, final = 0.918886 8.01197e-11 Force max component initial, final = 0.585502 6.90532e-11 Final line search alpha, max atom move = 1 6.90532e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.957 | 28.957 | 28.957 | 0.0 | 91.49 Neigh | 0.83343 | 0.83343 | 0.83343 | 0.0 | 2.63 Comm | 0.59307 | 0.59307 | 0.59307 | 0.0 | 1.87 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.07 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.07 Other | | 1.224 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1488644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488644 -409.58626 -409.58626 137.82413 -628.49847 377.40111 664.56976 -409.58626 0 1488700 -409.5876 -409.5876 -0.38194306 -30.073367 6.2363441 22.691193 -409.5876 0 1488800 -409.58766 -409.58766 -0.076489309 -0.2643885 0.79159854 -0.75667796 -409.58766 0 1488900 -409.58766 -409.58766 -1.7564445 -1.3770231 -2.6922682 -1.2000423 -409.58766 0 1489000 -409.58766 -409.58766 0.00028556518 0.0013836419 0.040722123 -0.04124907 -409.58766 0 1489100 -409.58766 -409.58766 -0.025695839 -0.031198591 -0.030066339 -0.015822588 -409.58766 0 1489200 -409.58766 -409.58766 -6.3461463e-06 -8.379477e-06 -1.9520918e-06 -8.7068701e-06 -409.58766 0 1489300 -409.58766 -409.58766 5.0649451e-08 2.7955508e-07 -8.428743e-09 -1.1917798e-07 -409.58766 0 1489303 -409.58766 -409.58766 -3.7360994e-07 -1.1336706e-06 2.2390859e-06 -2.2262451e-06 -409.58766 0 Loop time of 32.3233 on 1 procs for 659 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 = -409.586260133 -409.587658378 -409.587658378 Force two-norm initial, final = 0.86176 2.88496e-09 Force max component initial, final = 0.564981 1.9034e-09 Final line search alpha, max atom move = 1 1.9034e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.513 | 29.513 | 29.513 | 0.0 | 91.30 Neigh | 0.79792 | 0.79792 | 0.79792 | 0.0 | 2.47 Comm | 0.5861 | 0.5861 | 0.5861 | 0.0 | 1.81 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.07 Other | | 1.404 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 1489303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489303 -409.52229 -409.52229 126.36134 -527.53954 308.799 597.82457 -409.52229 0 1489400 -409.52338 -409.52338 -16.957938 -15.391821 -12.737097 -22.744896 -409.52338 0 1489500 -409.52339 -409.52339 1.2557227 3.4162287 2.4580271 -2.1070878 -409.52339 0 1489600 -409.52339 -409.52339 -0.4506096 -0.55876464 -0.37955074 -0.41351343 -409.52339 0 1489700 -409.52339 -409.52339 0.0019872738 -0.0020490295 0.0023042122 0.0057066388 -409.52339 0 1489800 -409.52339 -409.52339 2.7709563e-05 0.01061244 0.0042410906 -0.014770402 -409.52339 0 1489900 -409.52339 -409.52339 0.00041441549 -0.00049880472 -0.00055699584 0.002299047 -409.52339 0 1490000 -409.52339 -409.52339 8.3353971e-06 0.00023549491 0.00018042802 -0.00039091673 -409.52339 0 1490100 -409.52339 -409.52339 -5.1217652e-08 7.2150618e-08 -4.6343552e-07 2.3763195e-07 -409.52339 0 1490158 -409.52339 -409.52339 -5.5188596e-09 -7.2596986e-09 -7.9049094e-09 -1.391971e-09 -409.52339 0 Loop time of 41.1293 on 1 procs for 855 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 = -409.522286608 -409.523385271 -409.523385271 Force two-norm initial, final = 0.745848 1.05778e-11 Force max component initial, final = 0.508293 6.72073e-12 Final line search alpha, max atom move = 1 6.72073e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.696 | 38.696 | 38.696 | 0.0 | 94.08 Neigh | 0.51194 | 0.51194 | 0.51194 | 0.0 | 1.24 Comm | 0.58405 | 0.58405 | 0.58405 | 0.0 | 1.42 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.01 Other | | 1.334 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1490158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490158 -409.47158 -409.47158 99.733908 -405.34717 231.09009 473.4588 -409.47158 0 1490200 -409.47223 -409.47223 29.784759 32.310049 39.08935 17.954878 -409.47223 0 1490300 -409.47226 -409.47226 -2.2036495 -0.68323472 -2.6514789 -3.2762348 -409.47226 0 1490400 -409.47226 -409.47226 0.00089134607 -0.020800266 -0.0068647192 0.030339023 -409.47226 0 1490500 -409.47226 -409.47226 -0.00013066825 -0.0071747547 0.0046982386 0.0020845114 -409.47226 0 1490600 -409.47226 -409.47226 -1.6486481e-07 -2.9282408e-07 -9.3330997e-07 7.3153962e-07 -409.47226 0 1490700 -409.47226 -409.47226 5.2720972e-09 2.7532296e-09 9.6049161e-09 3.4581458e-09 -409.47226 0 1490746 -409.47226 -409.47226 8.3924076e-09 2.2259264e-08 -2.6123394e-09 5.5302984e-09 -409.47226 0 Loop time of 28.64 on 1 procs for 588 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 = -409.471576527 -409.472262734 -409.472262734 Force two-norm initial, final = 0.580569 2.09069e-11 Force max component initial, final = 0.402593 1.89325e-11 Final line search alpha, max atom move = 1 1.89325e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.684 | 26.684 | 26.684 | 0.0 | 93.17 Neigh | 0.64207 | 0.64207 | 0.64207 | 0.0 | 2.24 Comm | 0.35984 | 0.35984 | 0.35984 | 0.0 | 1.26 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.9528 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1490746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490746 -409.43774 -409.43774 66.731884 -263.53356 148.34792 315.38129 -409.43774 0 1490800 -409.43804 -409.43804 -2.7930107 5.5149709 -7.7014598 -6.1925434 -409.43804 0 1490900 -409.43805 -409.43805 -0.024675071 0.74113883 -0.16115804 -0.654006 -409.43805 0 1491000 -409.43805 -409.43805 0.028971556 -0.25482667 0.17227306 0.16946828 -409.43805 0 1491100 -409.43805 -409.43805 -0.033144852 -0.02766039 -0.033668979 -0.038105188 -409.43805 0 1491200 -409.43805 -409.43805 -0.0010206091 0.00024007387 0.015207776 -0.018509677 -409.43805 0 1491300 -409.43805 -409.43805 8.4001742e-06 5.9938354e-05 7.91062e-06 -4.2648451e-05 -409.43805 0 1491400 -409.43805 -409.43805 -2.498877e-07 -3.112135e-07 -1.6672378e-07 -2.7172581e-07 -409.43805 0 1491500 -409.43805 -409.43805 -4.192151e-08 -1.0951158e-07 2.3272036e-08 -3.9524991e-08 -409.43805 0 1491600 -409.43805 -409.43805 1.7001222e-08 4.0903899e-08 1.0712158e-08 -6.1239044e-10 -409.43805 0 1491626 -409.43805 -409.43805 1.7089384e-09 2.0335156e-09 -1.9072933e-09 5.0005929e-09 -409.43805 0 Loop time of 42.2517 on 1 procs for 880 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 = -409.437741505 -409.438050167 -409.438050167 Force two-norm initial, final = 0.382092 6.4147e-12 Force max component initial, final = 0.268198 4.25227e-12 Final line search alpha, max atom move = 1 4.25227e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 94.45 Neigh | 0.33589 | 0.33589 | 0.33589 | 0.0 | 0.79 Comm | 0.54562 | 0.54562 | 0.54562 | 0.0 | 1.29 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.023226 | 0.023226 | 0.023226 | 0.0 | 0.05 Other | | 1.439 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1491626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491626 -409.42298 -409.42298 30.371622 -113.74078 62.817944 142.0377 -409.42298 0 1491700 -409.42304 -409.42304 8.1133959 14.993366 -3.2518963 12.598718 -409.42304 0 1491800 -409.42305 -409.42305 0.19805195 0.074952977 0.21841435 0.30078852 -409.42305 0 1491900 -409.42305 -409.42305 -0.020006387 0.12600856 0.11412749 -0.30015521 -409.42305 0 1492000 -409.42305 -409.42305 -0.0053000733 0.0075191493 -0.020949378 -0.0024699911 -409.42305 0 1492100 -409.42305 -409.42305 6.4983272e-05 7.0268286e-05 5.4255352e-05 7.0426178e-05 -409.42305 0 1492200 -409.42305 -409.42305 6.6221705e-08 1.922497e-08 1.157026e-07 6.3737549e-08 -409.42305 0 1492300 -409.42305 -409.42305 7.0447797e-08 7.1652001e-08 8.1158512e-08 5.8532877e-08 -409.42305 0 1492397 -409.42305 -409.42305 -9.397465e-09 -2.9466824e-08 -1.2011842e-08 1.328627e-08 -409.42305 0 Loop time of 36.8639 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 = -409.422981367 -409.423047163 -409.423047163 Force two-norm initial, final = 0.168766 3.39247e-11 Force max component initial, final = 0.120794 2.50616e-11 Final line search alpha, max atom move = 1 2.50616e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.806 | 34.806 | 34.806 | 0.0 | 94.42 Neigh | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.45 Comm | 0.48114 | 0.48114 | 0.48114 | 0.0 | 1.31 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.022236 | 0.022236 | 0.022236 | 0.0 | 0.06 Other | | 1.388 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492397 -409.42817 -409.42817 -9.3891901 40.90781 -21.247304 -47.828077 -409.42817 0 1492400 -409.42817 -409.42817 8.201775 -16.371064 70.775179 -29.79879 -409.42817 0 1492500 -409.42818 -409.42818 0.94841614 1.8164457 -1.5107165 2.5395193 -409.42818 0 1492600 -409.42818 -409.42818 1.6389972 1.0562134 3.032081 0.82869714 -409.42818 0 1492700 -409.42819 -409.42819 0.56911784 1.1502058 0.82152016 -0.26437248 -409.42819 0 1492800 -409.42819 -409.42819 0.037662355 -0.0045650574 -0.037662293 0.15521442 -409.42819 0 1492900 -409.42819 -409.42819 0.00019303559 0.0019732003 -0.0026513258 0.0012572323 -409.42819 0 1493000 -409.42819 -409.42819 9.6733999e-06 1.205139e-05 9.2971568e-06 7.671653e-06 -409.42819 0 1493100 -409.42819 -409.42819 3.8078629e-07 9.5310593e-07 -1.3083892e-06 1.4976422e-06 -409.42819 0 1493137 -409.42819 -409.42819 -7.9110884e-08 -4.150162e-07 -5.6182748e-07 7.3951102e-07 -409.42819 0 Loop time of 35.4907 on 1 procs for 740 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 = -409.428170445 -409.428185092 -409.428185092 Force two-norm initial, final = 0.0598107 8.67478e-10 Force max component initial, final = 0.0406759 6.2893e-10 Final line search alpha, max atom move = 1 6.2893e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.559 | 33.559 | 33.559 | 0.0 | 94.56 Neigh | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.36 Comm | 0.60985 | 0.60985 | 0.60985 | 0.0 | 1.72 Output | 0.016673 | 0.016673 | 0.016673 | 0.0 | 0.05 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.00 Other | | 1.175 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493137 -409.45299 -409.45299 -46.793142 191.11091 -104.5504 -226.93994 -409.45299 0 1493200 -409.45315 -409.45315 -0.73053877 -3.2883961 -0.09382978 1.1906095 -409.45315 0 1493300 -409.45316 -409.45316 -0.33992344 -0.51941455 -0.020798748 -0.47955701 -409.45316 0 1493400 -409.45316 -409.45316 0.247068 -0.16549273 -0.19067467 1.0973714 -409.45316 0 1493500 -409.45316 -409.45316 0.005293635 0.053234385 -0.053757083 0.016403603 -409.45316 0 1493600 -409.45316 -409.45316 -0.0088457638 -0.0020594519 -0.016318315 -0.0081595241 -409.45316 0 1493652 -409.45316 -409.45316 -0.00093471765 -0.0014028895 -0.00059965461 -0.00080160885 -409.45316 0 Loop time of 24.7945 on 1 procs for 515 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 = -409.452991308 -409.453157868 -409.453157868 Force two-norm initial, final = 0.275313 1.46902e-06 Force max component initial, final = 0.193002 1.19295e-06 Final line search alpha, max atom move = 1 1.19295e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.525 | 23.525 | 23.525 | 0.0 | 94.88 Neigh | 0.21431 | 0.21431 | 0.21431 | 0.0 | 0.86 Comm | 0.20848 | 0.20848 | 0.20848 | 0.0 | 0.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.01 Other | | 0.8447 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493652 -409.49583 -409.49583 -81.254335 334.37709 -186.21239 -391.92771 -409.49583 0 1493700 -409.49629 -409.49629 14.424885 12.182412 21.530708 9.5615347 -409.49629 0 1493800 -409.49631 -409.49631 0.1756974 1.2031637 -0.85206208 0.17599056 -409.49631 0 1493900 -409.49631 -409.49631 0.93023291 1.5761735 0.010348928 1.2041763 -409.49631 0 1494000 -409.49631 -409.49631 0.6579589 1.0863683 0.3583034 0.52920496 -409.49631 0 1494100 -409.49631 -409.49631 0.024530051 0.16567498 -0.19283591 0.10075109 -409.49631 0 1494163 -409.49631 -409.49631 -0.0092175086 0.0064784208 -0.029250267 -0.0048806794 -409.49631 0 Loop time of 23.594 on 1 procs for 511 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 = -409.495827277 -409.496309712 -409.496309712 Force two-norm initial, final = 0.478641 2.60177e-05 Force max component initial, final = 0.333303 2.48756e-05 Final line search alpha, max atom move = 1 2.48756e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.876 | 21.876 | 21.876 | 0.0 | 92.72 Neigh | 0.45658 | 0.45658 | 0.45658 | 0.0 | 1.94 Comm | 0.3678 | 0.3678 | 0.3678 | 0.0 | 1.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.00 Other | | 0.8918 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1494163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494163 -409.55373 -409.55373 -109.50855 459.87188 -263.57858 -524.81895 -409.55373 0 1494200 -409.55454 -409.55454 -12.66371 -6.181174 -2.4875973 -29.322359 -409.55454 0 1494300 -409.55461 -409.55461 0.39405461 2.8424364 0.89822266 -2.5584952 -409.55461 0 1494400 -409.55461 -409.55461 0.025145299 0.15143153 -0.025968433 -0.0500272 -409.55461 0 1494495 -409.55461 -409.55461 -0.078520387 -0.013353963 -0.091602459 -0.13060474 -409.55461 0 Loop time of 15.4768 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 = -409.553728665 -409.554607401 -409.554607401 Force two-norm initial, final = 0.651142 0.00014067 Force max component initial, final = 0.446287 0.000111071 Final line search alpha, max atom move = 1 0.000111071 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.115 | 14.115 | 14.115 | 0.0 | 91.20 Neigh | 0.47489 | 0.47489 | 0.47489 | 0.0 | 3.07 Comm | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.68 Output | 0.016384 | 0.016384 | 0.016384 | 0.0 | 0.11 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.01 Other | | 0.6103 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494495 -409.62227 -409.62227 -130.1131 564.11793 -335.23192 -619.2253 -409.62227 0 1494500 -409.62309 -409.62309 -135.81398 -77.455118 -230.93501 -99.051823 -409.62309 0 1494600 -409.62349 -409.62349 -4.2830686 0.87311356 12.318679 -26.040999 -409.62349 0 1494700 -409.62351 -409.62351 2.6072617 -0.18622398 3.719585 4.288424 -409.62351 0 1494800 -409.62351 -409.62351 -0.5270951 -1.2155389 -1.0935005 0.7277541 -409.62351 0 1494900 -409.62351 -409.62351 0.16945204 -0.087848722 0.85798654 -0.2617817 -409.62351 0 1495000 -409.62351 -409.62351 0.023702509 0.023193173 0.0063633854 0.041550969 -409.62351 0 1495100 -409.62351 -409.62351 0.0011372535 -0.0064172097 0.0010047711 0.0088241991 -409.62351 0 1495200 -409.62351 -409.62351 -2.4480668e-05 4.4683274e-05 -0.0019756774 0.0018575521 -409.62351 0 1495300 -409.62351 -409.62351 3.8892596e-06 -1.1936924e-06 -6.6983153e-07 1.3531303e-05 -409.62351 0 1495317 -409.62351 -409.62351 -9.904119e-08 3.3080871e-06 -4.6597429e-07 -3.1392364e-06 -409.62351 0 Loop time of 38.3934 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 = -409.622273741 -409.623513154 -409.623513154 Force two-norm initial, final = 0.786436 4.39589e-09 Force max component initial, final = 0.526518 2.81175e-09 Final line search alpha, max atom move = 1 2.81175e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.258 | 35.258 | 35.258 | 0.0 | 91.83 Neigh | 1.184 | 1.184 | 1.184 | 0.0 | 3.08 Comm | 0.46688 | 0.46688 | 0.46688 | 0.0 | 1.22 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.06 Other | | 1.462 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1495317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495317 -409.69541 -409.69541 -133.38349 648.13537 -396.85896 -651.42687 -409.69541 0 1495400 -409.69682 -409.69682 -3.6642984 -5.825178 -5.6275965 0.4598794 -409.69682 0 1495500 -409.69684 -409.69684 -0.42159613 -0.34692036 -0.52941691 -0.38845113 -409.69684 0 1495600 -409.69684 -409.69684 0.038658016 0.19228075 0.084523012 -0.16082972 -409.69684 0 1495700 -409.69684 -409.69684 0.0003489374 -0.0019974028 -0.0023067516 0.0053509666 -409.69684 0 1495800 -409.69684 -409.69684 -8.0918564e-09 1.1211341e-07 -5.6230504e-08 -8.0158478e-08 -409.69684 0 1495900 -409.69684 -409.69684 -2.9784885e-09 -4.44182e-09 -5.2125016e-09 7.1885615e-10 -409.69684 0 1496000 -409.69684 -409.69684 -4.7491368e-09 -2.7578902e-09 -5.5859111e-09 -5.903609e-09 -409.69684 0 1496100 -409.69684 -409.69684 8.385154e-10 -3.5623351e-09 5.1212481e-10 5.5657565e-09 -409.69684 0 1496163 -409.69684 -409.69684 -1.3951854e-09 -1.0668231e-09 7.2041223e-10 -3.8391452e-09 -409.69684 0 Loop time of 39.1878 on 1 procs for 846 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 = -409.695411726 -409.696837751 -409.696837751 Force two-norm initial, final = 0.87056 4.13101e-12 Force max component initial, final = 0.553839 3.2644e-12 Final line search alpha, max atom move = 1 3.2644e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.367 | 36.367 | 36.367 | 0.0 | 92.80 Neigh | 0.84217 | 0.84217 | 0.84217 | 0.0 | 2.15 Comm | 0.48256 | 0.48256 | 0.48256 | 0.0 | 1.23 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0019884 | 0.0019884 | 0.0019884 | 0.0 | 0.01 Other | | 1.494 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1496163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496163 -409.76545 -409.76545 -131.75172 676.92612 -448.51995 -623.66132 -409.76545 0 1496200 -409.76671 -409.76671 -10.222785 -17.375137 -13.122016 -0.17120286 -409.76671 0 1496300 -409.7668 -409.7668 0.17548909 3.7917714 -5.2959275 2.0306235 -409.7668 0 1496400 -409.7668 -409.7668 -0.32678871 -0.71952919 0.0041023466 -0.2649393 -409.7668 0 1496500 -409.7668 -409.7668 -0.00299917 -0.056448111 0.048627717 -0.0011771169 -409.7668 0 1496600 -409.7668 -409.7668 0.0022387311 0.0021032049 0.0041353272 0.00047766114 -409.7668 0 1496700 -409.7668 -409.7668 2.7556106e-05 2.7052397e-05 2.2906397e-05 3.2709525e-05 -409.7668 0 1496800 -409.7668 -409.7668 1.4488366e-08 6.3234222e-08 -4.3870742e-08 2.4101618e-08 -409.7668 0 1496900 -409.7668 -409.7668 6.7722706e-09 3.473922e-08 -1.4383658e-08 -3.8749596e-11 -409.7668 0 1496910 -409.7668 -409.7668 -1.0557312e-09 2.0482646e-09 -1.2627985e-09 -3.9526597e-09 -409.7668 0 Loop time of 34.1116 on 1 procs for 747 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 = -409.765448724 -409.766798892 -409.766798892 Force two-norm initial, final = 0.887869 5.21349e-12 Force max component initial, final = 0.575456 3.36055e-12 Final line search alpha, max atom move = 1 3.36055e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.619 | 31.619 | 31.619 | 0.0 | 92.69 Neigh | 0.7488 | 0.7488 | 0.7488 | 0.0 | 2.20 Comm | 0.23497 | 0.23497 | 0.23497 | 0.0 | 0.69 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.01 Other | | 1.507 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1496910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496910 -409.82332 -409.82332 -105.48134 677.38074 -485.62269 -508.20208 -409.82332 0 1497000 -409.82429 -409.82429 -21.933158 -14.213175 -14.441756 -37.144544 -409.82429 0 1497100 -409.82431 -409.82431 0.17899661 -0.64159848 0.3935384 0.78504992 -409.82431 0 1497200 -409.82431 -409.82431 -0.022838024 0.076537311 -0.095880765 -0.049170618 -409.82431 0 1497300 -409.82431 -409.82431 -0.00049493449 0.0094215215 0.0090317335 -0.019938058 -409.82431 0 1497400 -409.82431 -409.82431 7.2498189e-08 1.3816351e-06 1.1982265e-06 -2.362367e-06 -409.82431 0 1497485 -409.82431 -409.82431 6.2502994e-09 -5.3836737e-09 1.5212679e-08 8.9218925e-09 -409.82431 0 Loop time of 26.9493 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 = -409.823322356 -409.824307582 -409.824307582 Force two-norm initial, final = 0.842318 1.71691e-11 Force max component initial, final = 0.575783 1.29334e-11 Final line search alpha, max atom move = 1 1.29334e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.936 | 24.936 | 24.936 | 0.0 | 92.53 Neigh | 0.72378 | 0.72378 | 0.72378 | 0.0 | 2.69 Comm | 0.3895 | 0.3895 | 0.3895 | 0.0 | 1.45 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.00 Other | | 0.8984 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497485 -409.85937 -409.85937 -68.313762 618.06303 -502.70496 -320.29936 -409.85937 0 1497500 -409.85979 -409.85979 -40.316765 50.18186 -127.02154 -44.110617 -409.85979 0 1497600 -409.85985 -409.85985 -1.3649343 4.1457061 0.082921053 -8.32343 -409.85985 0 1497700 -409.85986 -409.85986 -0.013319273 0.42044119 1.4540515 -1.9144505 -409.85986 0 1497800 -409.85986 -409.85986 -0.54662005 0.46173776 -1.8006253 -0.30097262 -409.85986 0 1497900 -409.85986 -409.85986 0.32425896 0.17176017 0.50448686 0.29652985 -409.85986 0 1498000 -409.85986 -409.85986 0.00075523098 -0.025738565 0.0062432129 0.021761045 -409.85986 0 1498100 -409.85986 -409.85986 -0.0003727121 -0.00050602972 -0.00021059196 -0.00040151462 -409.85986 0 1498200 -409.85986 -409.85986 7.0628397e-07 5.6174393e-07 8.8234672e-07 6.7476126e-07 -409.85986 0 1498300 -409.85986 -409.85986 -3.6682251e-09 2.7888235e-08 -3.6858729e-08 -2.0341815e-09 -409.85986 0 1498304 -409.85986 -409.85986 4.7501886e-08 3.1397322e-08 7.017909e-08 4.0929247e-08 -409.85986 0 Loop time of 37.7964 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 = -409.859368463 -409.859856157 -409.859856157 Force two-norm initial, final = 0.735595 7.76745e-11 Force max component initial, final = 0.525319 5.9662e-11 Final line search alpha, max atom move = 1 5.9662e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.266 | 35.266 | 35.266 | 0.0 | 93.31 Neigh | 0.72381 | 0.72381 | 0.72381 | 0.0 | 1.92 Comm | 0.55135 | 0.55135 | 0.55135 | 0.0 | 1.46 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.00 Other | | 1.253 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498304 -409.86472 -409.86472 -7.2576215 519.07823 -494.43717 -46.413932 -409.86472 0 1498400 -409.86487 -409.86487 0.94076149 5.2911608 -2.4638866 -0.004989744 -409.86487 0 1498500 -409.86488 -409.86488 0.38967892 1.7936632 -2.983005 2.3583786 -409.86488 0 1498600 -409.86488 -409.86488 0.12704833 -0.68404946 -0.62897522 1.6941697 -409.86488 0 1498700 -409.86488 -409.86488 -0.019934156 0.015898159 -0.19564816 0.11994753 -409.86488 0 1498800 -409.86488 -409.86488 -0.0065620114 0.0072202339 -0.013450143 -0.013456125 -409.86488 0 1498900 -409.86488 -409.86488 -0.00057447442 -0.00018395517 0.00088685972 -0.0024263278 -409.86488 0 1499000 -409.86488 -409.86488 -0.00022157689 -0.00024533549 -0.0011622372 0.00074284205 -409.86488 0 1499100 -409.86488 -409.86488 1.3758469e-08 2.3904864e-08 3.0435509e-09 1.4326991e-08 -409.86488 0 1499112 -409.86488 -409.86488 2.0681634e-08 2.4963832e-08 8.418702e-09 2.8662368e-08 -409.86488 0 Loop time of 36.7862 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 = -409.86472383 -409.864875739 -409.864875739 Force two-norm initial, final = 0.611186 3.74447e-11 Force max component initial, final = 0.441164 2.43604e-11 Final line search alpha, max atom move = 1 2.43604e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.859 | 34.859 | 34.859 | 0.0 | 94.76 Neigh | 0.13839 | 0.13839 | 0.13839 | 0.0 | 0.38 Comm | 0.40598 | 0.40598 | 0.40598 | 0.0 | 1.10 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 1.381 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1499112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499112 -409.83299 -409.83299 59.751434 370.31917 -469.78554 278.72067 -409.83299 0 1499200 -409.83334 -409.83334 3.6451239 6.7729439 -4.7163999 8.8788278 -409.83334 0 1499300 -409.83334 -409.83334 0.50948593 -0.11303707 -0.93522772 2.5767226 -409.83334 0 1499400 -409.83334 -409.83334 -0.13695575 -0.18975448 -0.056154649 -0.16495812 -409.83334 0 1499500 -409.83334 -409.83334 -0.0033123178 -0.046685733 0.02062381 0.016124969 -409.83334 0 1499600 -409.83334 -409.83334 2.3389461e-06 -7.1225676e-06 -7.0939064e-06 2.1233312e-05 -409.83334 0 1499700 -409.83334 -409.83334 1.3174205e-08 2.0103649e-08 1.0535246e-08 8.8837208e-09 -409.83334 0 1499752 -409.83334 -409.83334 2.4537495e-09 2.5890102e-09 -6.7493275e-11 4.8397317e-09 -409.83334 0 Loop time of 29.4387 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 = -409.832989948 -409.833340727 -409.833340727 Force two-norm initial, final = 0.567231 6.17943e-12 Force max component initial, final = 0.399268 4.11304e-12 Final line search alpha, max atom move = 1 4.11304e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.368 | 27.368 | 27.368 | 0.0 | 92.96 Neigh | 0.51115 | 0.51115 | 0.51115 | 0.0 | 1.74 Comm | 0.57214 | 0.57214 | 0.57214 | 0.0 | 1.94 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.00 Other | | 0.986 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1499752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499752 -409.76202 -409.76202 133.77312 192.99818 -424.47942 632.80059 -409.76202 0 1499800 -409.76327 -409.76327 -4.3798824 15.562669 5.0751235 -33.777439 -409.76327 0 1499900 -409.76332 -409.76332 0.41574127 0.4833769 0.4261032 0.33774373 -409.76332 0 1500000 -409.76332 -409.76332 0.094573855 -0.13147966 0.54780146 -0.13260023 -409.76332 0 1500100 -409.76332 -409.76332 -0.015318731 -0.0097470131 -0.028980453 -0.0072287255 -409.76332 0 1500200 -409.76332 -409.76332 1.6053664e-05 0.00018619969 -7.2313293e-05 -6.5725403e-05 -409.76332 0 1500300 -409.76332 -409.76332 2.5547204e-07 -4.3029061e-06 -3.3846582e-08 5.1031688e-06 -409.76332 0 1500400 -409.76332 -409.76332 -4.4457244e-09 8.8415153e-09 -3.5057903e-09 -1.8672898e-08 -409.76332 0 1500500 -409.76332 -409.76332 5.7911692e-09 3.6155563e-10 1.3883558e-08 3.1283942e-09 -409.76332 0 1500526 -409.76332 -409.76332 -4.3329978e-09 -5.2602366e-09 -7.1037157e-09 -6.3504111e-10 -409.76332 0 Loop time of 35.5546 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 = -409.762022477 -409.763319473 -409.763319473 Force two-norm initial, final = 0.692679 8.18286e-12 Force max component initial, final = 0.537838 6.03947e-12 Final line search alpha, max atom move = 1 6.03947e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.181 | 33.181 | 33.181 | 0.0 | 93.32 Neigh | 0.49517 | 0.49517 | 0.49517 | 0.0 | 1.39 Comm | 0.65191 | 0.65191 | 0.65191 | 0.0 | 1.83 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.00 Other | | 1.224 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500526 -409.6545 -409.6545 208.77701 6.4869327 -364.39018 984.23428 -409.6545 0 1500600 -409.6573 -409.6573 25.563019 -0.30447872 40.450865 36.54267 -409.6573 0 1500700 -409.6574 -409.6574 -3.1825399 1.3415613 -0.54080597 -10.348375 -409.6574 0 1500800 -409.6574 -409.6574 -0.77968582 -3.7795391 2.0890804 -0.64859878 -409.6574 0 1500900 -409.65741 -409.65741 -0.038066412 0.22993445 0.42121504 -0.76534872 -409.65741 0 1501000 -409.65741 -409.65741 -0.69645338 -0.23830688 -0.9771677 -0.87388555 -409.65741 0 1501100 -409.65741 -409.65741 4.6058454e-05 -0.031618789 0.077988271 -0.046231307 -409.65741 0 1501200 -409.65741 -409.65741 -0.03746087 0.041175005 -0.049787155 -0.10377046 -409.65741 0 1501271 -409.65741 -409.65741 -0.028216563 -0.058373565 0.052909828 -0.079185952 -409.65741 0 Loop time of 35.1301 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 = -409.654503397 -409.657405576 -409.657405576 Force two-norm initial, final = 0.934667 9.70195e-05 Force max component initial, final = 0.836616 6.72978e-05 Final line search alpha, max atom move = 1 6.72978e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.984 | 31.984 | 31.984 | 0.0 | 91.04 Neigh | 1.318 | 1.318 | 1.318 | 0.0 | 3.75 Comm | 0.56011 | 0.56011 | 0.56011 | 0.0 | 1.59 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.00 Other | | 1.266 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501271 -409.51741 -409.51741 262.55943 -180.01218 -307.06292 1274.7534 -409.51741 0 1501300 -409.52175 -409.52175 15.475786 38.487941 9.2135894 -1.2741723 -409.52175 0 1501400 -409.52212 -409.52212 -1.3409132 0.12273293 -3.1351695 -1.010303 -409.52212 0 1501500 -409.52212 -409.52212 0.031470131 -2.0276649 1.3788901 0.74318514 -409.52212 0 1501600 -409.52212 -409.52212 0.21213285 0.40412122 -0.20352465 0.43580199 -409.52212 0 1501700 -409.52212 -409.52212 0.007168848 -0.0060364505 0.0035398626 0.024003132 -409.52212 0 1501800 -409.52212 -409.52212 -0.043123503 -0.054291033 -0.035198615 -0.039880861 -409.52212 0 1501900 -409.52212 -409.52212 -0.015468865 -0.023702154 -0.020490759 -0.0022136803 -409.52212 0 1502000 -409.52212 -409.52212 0.0030401003 0.0029766836 0.0030970487 0.0030465685 -409.52212 0 1502100 -409.52212 -409.52212 -2.2283629e-09 7.2923684e-08 -2.8480483e-08 -5.112829e-08 -409.52212 0 1502156 -409.52212 -409.52212 -2.9726299e-09 1.9433941e-08 4.7844895e-09 -3.313632e-08 -409.52212 0 Loop time of 40.326 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 = -409.517405937 -409.522123432 -409.522123432 Force two-norm initial, final = 1.18124 3.39207e-11 Force max component initial, final = 1.08374 2.81649e-11 Final line search alpha, max atom move = 1 2.81649e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.701 | 37.701 | 37.701 | 0.0 | 93.49 Neigh | 0.67756 | 0.67756 | 0.67756 | 0.0 | 1.68 Comm | 0.48014 | 0.48014 | 0.48014 | 0.0 | 1.19 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.00 Other | | 1.465 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1502156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502156 -409.36017 -409.36017 306.29504 -334.38725 -241.67755 1494.9499 -409.36017 0 1502200 -409.36614 -409.36614 -39.635786 -142.01832 -0.46431547 23.575276 -409.36614 0 1502300 -409.36644 -409.36644 2.4432466 1.39343 2.4324186 3.5038912 -409.36644 0 1502400 -409.36645 -409.36645 3.9985033 -0.15609215 8.0309876 4.1206145 -409.36645 0 1502500 -409.36645 -409.36645 -0.57969226 1.3966241 -0.55050754 -2.5851934 -409.36645 0 1502600 -409.36645 -409.36645 -0.035836205 0.069475437 -0.10205193 -0.074932125 -409.36645 0 1502700 -409.36645 -409.36645 -0.00016107125 -0.00057091076 -0.00052740724 0.00061510427 -409.36645 0 1502800 -409.36645 -409.36645 -3.570987e-06 -1.8218452e-05 7.6590423e-06 -1.535517e-07 -409.36645 0 1502900 -409.36645 -409.36645 -5.0060487e-08 -2.3572742e-08 -1.713171e-07 4.4708378e-08 -409.36645 0 1502917 -409.36645 -409.36645 8.1413059e-08 -3.5903385e-07 -9.3808619e-08 6.9708164e-07 -409.36645 0 Loop time of 34.9928 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.360174147 -409.366447928 -409.366447928 Force two-norm initial, final = 1.38337 6.88442e-10 Force max component initial, final = 1.2712 5.92614e-10 Final line search alpha, max atom move = 1 5.92614e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.511 | 32.511 | 32.511 | 0.0 | 92.91 Neigh | 0.75027 | 0.75027 | 0.75027 | 0.0 | 2.14 Comm | 0.37083 | 0.37083 | 0.37083 | 0.0 | 1.06 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.01 Other | | 1.359 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502917 -409.193 -409.193 327.60113 -454.30929 -184.65938 1621.7721 -409.193 0 1503000 -409.20007 -409.20007 20.684964 15.147236 28.476352 18.431304 -409.20007 0 1503100 -409.20016 -409.20016 -0.46940896 -1.375219 -1.8535787 1.8205708 -409.20016 0 1503200 -409.20016 -409.20016 -0.63197468 -1.6433758 -0.95206469 0.69951641 -409.20016 0 1503300 -409.20016 -409.20016 -0.0020263607 -0.0024427794 -0.0031202205 -0.00051608228 -409.20016 0 1503400 -409.20016 -409.20016 -2.1760822e-05 -4.6512566e-05 -4.2971294e-05 2.4201394e-05 -409.20016 0 1503500 -409.20016 -409.20016 -1.2832486e-07 -2.727791e-08 -6.1632305e-09 -3.5153343e-07 -409.20016 0 1503574 -409.20016 -409.20016 -2.7755667e-10 -1.4886911e-09 6.3995237e-09 -5.7435026e-09 -409.20016 0 Loop time of 30.8255 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 = -409.19299871 -409.200164292 -409.200164292 Force two-norm initial, final = 1.50969 1.10471e-11 Force max component initial, final = 1.37938 5.44442e-12 Final line search alpha, max atom move = 1 5.44442e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.203 | 28.203 | 28.203 | 0.0 | 91.49 Neigh | 1.0936 | 1.0936 | 1.0936 | 0.0 | 3.55 Comm | 0.37709 | 0.37709 | 0.37709 | 0.0 | 1.22 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 1.15 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503574 -409.02522 -409.02522 334.19948 -523.54799 -137.91579 1664.0622 -409.02522 0 1503600 -409.03192 -409.03192 -51.433886 -41.485834 -106.95836 -5.8574638 -409.03192 0 1503700 -409.03252 -409.03252 3.7353944 6.7913528 2.8480545 1.5667759 -409.03252 0 1503800 -409.03252 -409.03252 2.4465273 4.6662077 5.849095 -3.1757209 -409.03252 0 1503900 -409.03252 -409.03252 0.96853441 -2.596118 2.7680193 2.733702 -409.03252 0 1504000 -409.03253 -409.03253 0.37521274 0.7188317 1.0343068 -0.62750031 -409.03253 0 1504100 -409.03253 -409.03253 -0.41958439 -0.68202977 -0.78546528 0.20874189 -409.03253 0 1504200 -409.03253 -409.03253 -0.46356764 -0.23280908 -0.33381579 -0.82407803 -409.03253 0 1504300 -409.03253 -409.03253 -0.066874884 -0.036149218 -0.13888926 -0.025586175 -409.03253 0 1504400 -409.03253 -409.03253 -0.00012451372 -0.0018087657 -0.00064602322 0.0020812478 -409.03253 0 1504500 -409.03253 -409.03253 -4.5795377e-06 -8.8476726e-06 2.7843982e-06 -7.6753387e-06 -409.03253 0 1504545 -409.03253 -409.03253 2.0381951e-05 3.3029522e-05 8.4179854e-06 1.9698346e-05 -409.03253 0 Loop time of 44.7762 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.025220959 -409.032525994 -409.032525994 Force two-norm initial, final = 1.5572 3.39023e-08 Force max component initial, final = 1.41574 2.8116e-08 Final line search alpha, max atom move = 1 2.8116e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.626 | 41.626 | 41.626 | 0.0 | 92.97 Neigh | 0.76973 | 0.76973 | 0.76973 | 0.0 | 1.72 Comm | 0.71105 | 0.71105 | 0.71105 | 0.0 | 1.59 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.05 Other | | 1.646 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504545 -408.86473 -408.86473 322.84377 -553.53018 -99.055461 1621.1169 -408.86473 0 1504600 -408.87134 -408.87134 -14.004489 -3.781584 -20.416651 -17.815232 -408.87134 0 1504700 -408.87147 -408.87147 -0.99154527 -4.1991486 3.71837 -2.4938573 -408.87147 0 1504800 -408.87148 -408.87148 0.10399744 0.21654992 0.24522213 -0.14977974 -408.87148 0 1504900 -408.87148 -408.87148 0.30614075 0.23246237 0.086236993 0.59972289 -408.87148 0 1505000 -408.87148 -408.87148 0.00051982307 0.0024153941 -4.4130025e-05 -0.0008117948 -408.87148 0 1505100 -408.87148 -408.87148 3.4977032e-05 0.00010039495 4.0809526e-06 4.55189e-07 -408.87148 0 1505172 -408.87148 -408.87148 1.8831699e-07 -1.6329478e-07 3.5706172e-07 3.7118404e-07 -408.87148 0 Loop time of 29.7944 on 1 procs for 627 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 = -408.864727779 -408.871480558 -408.871480558 Force two-norm initial, final = 1.52516 1.06532e-09 Force max component initial, final = 1.3796 3.15827e-10 Final line search alpha, max atom move = 1 3.15827e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.304 | 27.304 | 27.304 | 0.0 | 91.64 Neigh | 0.95447 | 0.95447 | 0.95447 | 0.0 | 3.20 Comm | 0.35669 | 0.35669 | 0.35669 | 0.0 | 1.20 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.00 Other | | 1.178 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 1505172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505172 -408.71769 -408.71769 297.43948 -542.51636 -68.480492 1503.3153 -408.71769 0 1505200 -408.72301 -408.72301 -109.06371 -213.15128 -156.96562 42.925774 -408.72301 0 1505300 -408.72339 -408.72339 -1.3962978 -0.19674129 -1.4410299 -2.5511223 -408.72339 0 1505400 -408.7234 -408.7234 0.070002091 -1.1279618 0.40368206 0.93428599 -408.7234 0 1505500 -408.7234 -408.7234 -0.5398208 -0.57700066 -0.51008785 -0.53237389 -408.7234 0 1505600 -408.7234 -408.7234 0.00049264483 0.028507981 0.037781229 -0.064811276 -408.7234 0 1505700 -408.7234 -408.7234 2.0589746e-06 -9.5226548e-06 -2.2353459e-05 3.8053037e-05 -408.7234 0 1505800 -408.7234 -408.7234 -5.6269863e-08 -2.4537746e-07 -2.1466655e-07 2.9123442e-07 -408.7234 0 1505900 -408.7234 -408.7234 2.9707947e-09 -5.6695818e-09 8.254275e-09 6.3276909e-09 -408.7234 0 1505906 -408.7234 -408.7234 3.1983842e-09 5.5600263e-09 5.1966052e-09 -1.1614789e-09 -408.7234 0 Loop time of 33.9369 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 = -408.717689784 -408.723400006 -408.723400006 Force two-norm initial, final = 1.42086 7.14663e-12 Force max component initial, final = 1.27972 4.73542e-12 Final line search alpha, max atom move = 1 4.73542e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.311 | 31.311 | 31.311 | 0.0 | 92.26 Neigh | 0.86725 | 0.86725 | 0.86725 | 0.0 | 2.56 Comm | 0.4922 | 0.4922 | 0.4922 | 0.0 | 1.45 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.00 Other | | 1.265 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71426 ave 71426 max 71426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71426 Ave neighs/atom = 615.741 Neighbor list builds = 71 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 : 1505906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505906 -408.58872 -408.58872 263.90728 -498.6642 -44.907685 1335.2937 -408.58872 0 1506000 -408.59312 -408.59312 -11.916056 -58.200217 5.6078519 16.844196 -408.59312 0 1506100 -408.59315 -408.59315 1.032149 4.4551271 -5.1142563 3.7555762 -408.59315 0 1506200 -408.59315 -408.59315 0.13718522 -0.14684479 0.3591305 0.19926995 -408.59315 0 1506300 -408.59315 -408.59315 -0.032040941 0.054317172 -0.11008544 -0.040354551 -408.59315 0 1506400 -408.59315 -408.59315 -0.00033787965 -0.0009246763 0.00016823872 -0.00025720138 -408.59315 0 1506500 -408.59315 -408.59315 -1.1018601e-05 -1.0985821e-05 -4.6812877e-06 -1.7388694e-05 -408.59315 0 1506514 -408.59315 -408.59315 -1.2895224e-06 2.1998665e-07 -2.6873864e-06 -1.4011675e-06 -408.59315 0 Loop time of 28.227 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 = -408.588724437 -408.593148137 -408.593148137 Force two-norm initial, final = 1.26568 2.60481e-09 Force max component initial, final = 1.137 2.2887e-09 Final line search alpha, max atom move = 1 2.2887e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.916 | 25.916 | 25.916 | 0.0 | 91.81 Neigh | 0.77811 | 0.77811 | 0.77811 | 0.0 | 2.76 Comm | 0.61615 | 0.61615 | 0.61615 | 0.0 | 2.18 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.017774 | 0.017774 | 0.017774 | 0.0 | 0.06 Other | | 0.8984 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 1506514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506514 -408.48114 -408.48114 219.20986 -432.65919 -31.120431 1121.4092 -408.48114 0 1506600 -408.48422 -408.48422 -12.612519 -22.427579 -3.0536312 -12.356346 -408.48422 0 1506700 -408.48423 -408.48423 1.772789 1.6405655 1.7632954 1.914506 -408.48423 0 1506800 -408.48423 -408.48423 0.83890252 1.5306942 0.81436447 0.17164885 -408.48423 0 1506871 -408.48423 -408.48423 -0.0099430334 -0.04318253 -0.020726951 0.034080381 -408.48423 0 Loop time of 17.1973 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.481138807 -408.484234649 -408.484234649 Force two-norm initial, final = 1.06659 7.64818e-05 Force max component initial, final = 0.955113 3.67926e-05 Final line search alpha, max atom move = 1 3.67926e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.35 | 15.35 | 15.35 | 0.0 | 89.26 Neigh | 0.93993 | 0.93993 | 0.93993 | 0.0 | 5.47 Comm | 0.23073 | 0.23073 | 0.23073 | 0.0 | 1.34 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.6752 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71370 ave 71370 max 71370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71370 Ave neighs/atom = 615.259 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 : 1506871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506871 -408.39724 -408.39724 172.61232 -343.70465 -18.268562 879.81017 -408.39724 0 1506900 -408.399 -408.399 23.525903 38.423737 -13.813995 45.967967 -408.399 0 1507000 -408.39914 -408.39914 -1.3600263 -4.6145136 3.0146392 -2.4802045 -408.39914 0 1507100 -408.39914 -408.39914 -2.6086459 -0.5269757 -0.58503298 -6.7139291 -408.39914 0 1507200 -408.39914 -408.39914 -0.45670751 0.22310979 -1.8340998 0.2408675 -408.39914 0 1507300 -408.39914 -408.39914 0.0060856474 -0.065078383 0.063765694 0.019569631 -408.39914 0 1507400 -408.39914 -408.39914 8.2411625e-05 -0.00077057133 0.00022138832 0.00079641788 -408.39914 0 1507500 -408.39914 -408.39914 2.7174158e-06 -6.9907094e-06 5.8876829e-06 9.2552738e-06 -408.39914 0 1507598 -408.39914 -408.39914 -4.3677733e-07 5.4490211e-07 -2.3385791e-07 -1.6213762e-06 -408.39914 0 Loop time of 33.5663 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 = -408.397243561 -408.399138455 -408.399138455 Force two-norm initial, final = 0.837785 1.93834e-09 Force max component initial, final = 0.7495 1.38114e-09 Final line search alpha, max atom move = 1 1.38114e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.396 | 31.396 | 31.396 | 0.0 | 93.53 Neigh | 0.58339 | 0.58339 | 0.58339 | 0.0 | 1.74 Comm | 0.34798 | 0.34798 | 0.34798 | 0.0 | 1.04 Output | 0.020753 | 0.020753 | 0.020753 | 0.0 | 0.06 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 1.216 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71346 ave 71346 max 71346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71346 Ave neighs/atom = 615.052 Neighbor list builds = 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 : 1507598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507598 -408.33855 -408.33855 123.26526 -241.63837 -9.1637488 620.5979 -408.33855 0 1507600 -408.33865 -408.33865 124.5899 210.86739 148.58583 14.316487 -408.33865 0 1507700 -408.33948 -408.33948 -3.2635762 -3.3754661 0.51935345 -6.934616 -408.33948 0 1507800 -408.33949 -408.33949 -1.7735732 -2.4903846 -1.9938711 -0.8364639 -408.33949 0 1507900 -408.33949 -408.33949 0.57837616 0.98605902 0.076704584 0.67236486 -408.33949 0 1508000 -408.33949 -408.33949 -0.12043366 -0.020938225 -0.2201465 -0.12021626 -408.33949 0 1508100 -408.33949 -408.33949 -0.0001925902 0.00022130772 -0.00030438251 -0.00049469581 -408.33949 0 1508200 -408.33949 -408.33949 -0.0011471433 -0.0011937601 -0.00089209115 -0.0013555786 -408.33949 0 1508300 -408.33949 -408.33949 -2.7130855e-06 -5.3426122e-06 -1.9690836e-08 -2.7769534e-06 -408.33949 0 1508400 -408.33949 -408.33949 4.5293597e-07 5.1846102e-07 3.1059424e-07 5.2975264e-07 -408.33949 0 1508485 -408.33949 -408.33949 -2.2575527e-10 -7.1677279e-09 2.8002525e-09 3.6902095e-09 -408.33949 0 Loop time of 40.9319 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 = -408.338545931 -408.339486237 -408.339486237 Force two-norm initial, final = 0.590491 1.04193e-11 Force max component initial, final = 0.52877 6.10841e-12 Final line search alpha, max atom move = 1 6.10841e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.197 | 38.197 | 38.197 | 0.0 | 93.32 Neigh | 0.63719 | 0.63719 | 0.63719 | 0.0 | 1.56 Comm | 0.60183 | 0.60183 | 0.60183 | 0.0 | 1.47 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0028081 | 0.0028081 | 0.0028081 | 0.0 | 0.01 Other | | 1.493 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71322 ave 71322 max 71322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71322 Ave neighs/atom = 614.845 Neighbor list builds = 56 Dangerous builds = 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 : 1508485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508485 -408.306 -408.306 66.246802 -136.71603 -6.2589602 341.71539 -408.306 0 1508500 -408.30625 -408.30625 -2.3721127 8.7517262 4.5926933 -20.460758 -408.30625 0 1508600 -408.3063 -408.3063 2.4776193 2.3031959 4.1070913 1.0225708 -408.3063 0 1508700 -408.3063 -408.3063 -1.864181 -3.2321909 -2.2202387 -0.14011337 -408.3063 0 1508800 -408.3063 -408.3063 0.0079183341 0.040391248 -0.026945937 0.010309691 -408.3063 0 1508900 -408.3063 -408.3063 0.00019347426 -0.00097171794 0.00035944213 0.0011926986 -408.3063 0 1509000 -408.3063 -408.3063 2.5166107e-05 3.9597382e-05 3.2998409e-05 2.9025315e-06 -408.3063 0 1509079 -408.3063 -408.3063 -7.2595956e-07 -6.3649237e-07 -8.4140043e-07 -6.9998588e-07 -408.3063 0 Loop time of 27.2514 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 = -408.305999526 -408.306298262 -408.306298262 Force two-norm initial, final = 0.326851 1.08256e-09 Force max component initial, final = 0.291189 7.17022e-10 Final line search alpha, max atom move = 1 7.17022e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.442 | 25.442 | 25.442 | 0.0 | 93.36 Neigh | 0.37677 | 0.37677 | 0.37677 | 0.0 | 1.38 Comm | 0.45683 | 0.45683 | 0.45683 | 0.0 | 1.68 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017614 | 0.0017614 | 0.0017614 | 0.0 | 0.01 Other | | 0.9742 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509079 -408.30005 -408.30005 14.120231 -21.59111 -0.96227498 64.914078 -408.30005 0 1509100 -408.30008 -408.30008 2.7316937 11.484225 -1.7151011 -1.5740433 -408.30008 0 1509200 -408.30008 -408.30008 0.45420579 0.85106009 0.62588008 -0.11432279 -408.30008 0 1509300 -408.30008 -408.30008 1.1032792 1.0487379 0.73071401 1.5303857 -408.30008 0 1509400 -408.30008 -408.30008 0.21795892 0.18633625 0.097936013 0.3696045 -408.30008 0 1509500 -408.30008 -408.30008 0.10641027 -0.38987118 0.56513884 0.14396314 -408.30008 0 1509600 -408.30008 -408.30008 0.0061211222 0.010910605 -0.012821096 0.020273858 -408.30008 0 1509700 -408.30008 -408.30008 0.0008073092 -0.0088864912 0.011200225 0.00010819373 -408.30008 0 1509800 -408.30008 -408.30008 -0.00061371613 -0.00062955627 -0.00054096783 -0.0006706243 -408.30008 0 1509894 -408.30008 -408.30008 -3.5339835e-06 -1.4017876e-06 -1.6274144e-06 -7.5727484e-06 -408.30008 0 Loop time of 36.827 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 = -408.300053442 -408.300078291 -408.300078291 Force two-norm initial, final = 0.064046 9.43148e-09 Force max component initial, final = 0.0553195 6.45344e-09 Final line search alpha, max atom move = 1 6.45344e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.714 | 34.714 | 34.714 | 0.0 | 94.26 Neigh | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.44 Comm | 0.52928 | 0.52928 | 0.52928 | 0.0 | 1.44 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0021255 | 0.0021255 | 0.0021255 | 0.0 | 0.01 Other | | 1.42 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509894 -408.32081 -408.32081 -39.566754 87.818116 2.6800288 -209.19841 -408.32081 0 1509900 -408.3209 -408.3209 -23.090296 -42.837152 -25.282699 -1.1510367 -408.3209 0 1510000 -408.32093 -408.32093 5.2929172 6.3392665 5.5646888 3.9747964 -408.32093 0 1510100 -408.32094 -408.32094 -0.20916065 -0.95965189 0.043202826 0.28896711 -408.32094 0 1510200 -408.32094 -408.32094 0.54401858 0.62271869 1.4165519 -0.40721484 -408.32094 0 1510300 -408.32094 -408.32094 -0.12227319 -0.20714931 -0.061126439 -0.098543809 -408.32094 0 1510400 -408.32094 -408.32094 0.00083244917 -0.0020663752 0.0027233573 0.0018403653 -408.32094 0 1510500 -408.32094 -408.32094 -2.7551229e-05 -1.3314186e-05 -4.4255256e-06 -6.4913975e-05 -408.32094 0 1510600 -408.32094 -408.32094 -2.403976e-06 -5.5318321e-06 -3.6508683e-06 1.9707724e-06 -408.32094 0 1510611 -408.32094 -408.32094 3.0900115e-08 6.2976971e-08 -2.151236e-07 2.4484697e-07 -408.32094 0 Loop time of 32.9423 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.320812625 -408.320936991 -408.320936991 Force two-norm initial, final = 0.202137 2.0959e-09 Force max component initial, final = 0.17828 4.77477e-10 Final line search alpha, max atom move = 1 4.77477e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.672 | 30.672 | 30.672 | 0.0 | 93.11 Neigh | 0.57075 | 0.57075 | 0.57075 | 0.0 | 1.73 Comm | 0.56007 | 0.56007 | 0.56007 | 0.0 | 1.70 Output | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.06 Modify | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.01 Other | | 1.117 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 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 : 1510611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510611 -408.36794 -408.36794 -94.271593 192.50116 6.6034805 -481.91942 -408.36794 0 1510700 -408.36852 -408.36852 29.845575 26.754799 40.525038 22.256889 -408.36852 0 1510800 -408.36853 -408.36853 0.24293421 0.47018008 -0.22350411 0.48212667 -408.36853 0 1510900 -408.36853 -408.36853 -0.040272133 0.082677195 0.42787123 -0.63136483 -408.36853 0 1511000 -408.36853 -408.36853 1.1585968 0.34223368 1.4698846 1.6636721 -408.36853 0 1511076 -408.36853 -408.36853 0.0082761615 0.0048655173 0.012709269 0.0072536982 -408.36853 0 Loop time of 21.4908 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 = -408.367942309 -408.368533997 -408.368533997 Force two-norm initial, final = 0.460212 1.80693e-05 Force max component initial, final = 0.410678 1.08298e-05 Final line search alpha, max atom move = 1 1.08298e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 92.66 Neigh | 0.49819 | 0.49819 | 0.49819 | 0.0 | 2.32 Comm | 0.27726 | 0.27726 | 0.27726 | 0.0 | 1.29 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.01 Other | | 0.8008 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 42 Dangerous builds = 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 : 1511076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511076 -408.44073 -408.44073 -145.39556 288.01304 13.733297 -737.93301 -408.44073 0 1511100 -408.44192 -408.44192 37.428536 -52.791923 136.19967 28.87786 -408.44192 0 1511200 -408.44211 -408.44211 -6.5618176 -7.3414409 -2.8168972 -9.5271146 -408.44211 0 1511300 -408.44211 -408.44211 -2.5074571 -2.8724566 -0.86977255 -3.7801422 -408.44211 0 1511400 -408.44211 -408.44211 0.16942792 0.26772738 0.017813113 0.22274326 -408.44211 0 1511500 -408.44211 -408.44211 0.020188367 0.075749206 -0.010608774 -0.0045753295 -408.44211 0 1511538 -408.44211 -408.44211 -0.00076447137 -0.00079712771 -6.0938423e-05 -0.001435348 -408.44211 0 Loop time of 21.5975 on 1 procs for 462 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.440725527 -408.442110154 -408.442110154 Force two-norm initial, final = 0.702336 1.90672e-06 Force max component initial, final = 0.628785 1.22312e-06 Final line search alpha, max atom move = 1 1.22312e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.805 | 19.805 | 19.805 | 0.0 | 91.70 Neigh | 0.67577 | 0.67577 | 0.67577 | 0.0 | 3.13 Comm | 0.31576 | 0.31576 | 0.31576 | 0.0 | 1.46 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.10 Other | | 0.7794 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 58 Dangerous builds = 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 : 1511538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511538 -408.53791 -408.53791 -190.66049 376.27417 22.763486 -971.01913 -408.53791 0 1511600 -408.54027 -408.54027 1.6157778 9.6895026 -31.656473 26.814304 -408.54027 0 1511700 -408.54035 -408.54035 0.93166056 -1.4498039 2.4440321 1.8007535 -408.54035 0 1511800 -408.54035 -408.54035 0.92918621 1.739646 2.0894728 -1.0415602 -408.54035 0 1511900 -408.54035 -408.54035 -1.4341413 -2.6413486 -0.5972053 -1.06387 -408.54035 0 1512000 -408.54035 -408.54035 -0.0060109783 -0.0061064465 0.014947003 -0.026873492 -408.54035 0 1512100 -408.54035 -408.54035 5.9908844e-06 -2.0785345e-05 -0.00042872527 0.00046748327 -408.54035 0 1512200 -408.54035 -408.54035 -2.1208197e-06 5.8706105e-05 -2.8351965e-05 -3.6716599e-05 -408.54035 0 1512300 -408.54035 -408.54035 -4.6898654e-08 1.1883686e-07 -3.0564178e-07 4.610896e-08 -408.54035 0 1512400 -408.54035 -408.54035 5.3406193e-09 7.7184451e-09 1.1840521e-08 -3.5371085e-09 -408.54035 0 1512413 -408.54035 -408.54035 -5.19434e-09 -2.654677e-08 6.5108977e-09 4.4528526e-09 -408.54035 0 Loop time of 40.5228 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.537909302 -408.540349309 -408.540349309 Force two-norm initial, final = 0.923553 2.56296e-11 Force max component initial, final = 0.827272 2.26092e-11 Final line search alpha, max atom move = 1 2.26092e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.528 | 37.528 | 37.528 | 0.0 | 92.61 Neigh | 0.89093 | 0.89093 | 0.89093 | 0.0 | 2.20 Comm | 0.46314 | 0.46314 | 0.46314 | 0.0 | 1.14 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.01 Other | | 1.638 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71362 ave 71362 max 71362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71362 Ave neighs/atom = 615.19 Neighbor list builds = 78 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512413 -408.65757 -408.65757 -233.16383 443.73182 36.067156 -1179.2905 -408.65757 0 1512500 -408.66113 -408.66113 0.77552387 -51.903902 5.2293456 49.001128 -408.66113 0 1512600 -408.66122 -408.66122 1.2010551 0.433792 1.9186505 1.2507228 -408.66122 0 1512700 -408.66122 -408.66122 -1.1787107 -0.23841022 -1.4904713 -1.8072505 -408.66122 0 1512800 -408.66122 -408.66122 -1.2442826 -1.37757 -1.6715559 -0.68372196 -408.66122 0 1512900 -408.66122 -408.66122 -0.0017106809 0.0023781545 -0.010587986 0.0030777888 -408.66122 0 1513000 -408.66122 -408.66122 -0.00040518544 -0.00014439974 -0.0018790021 0.00080784556 -408.66122 0 1513100 -408.66122 -408.66122 -8.4752417e-05 -0.00036880394 -4.0627095e-05 0.00015517379 -408.66122 0 1513200 -408.66122 -408.66122 3.2464023e-08 4.9640983e-08 8.0591029e-08 -3.2839942e-08 -408.66122 0 1513300 -408.66122 -408.66122 -1.6389417e-08 -5.6890533e-10 -2.3535593e-08 -2.5063752e-08 -408.66122 0 1513356 -408.66122 -408.66122 -6.1371582e-09 -1.671515e-09 -4.6434284e-09 -1.2096531e-08 -408.66122 0 Loop time of 43.783 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.657565494 -408.6612221 -408.6612221 Force two-norm initial, final = 1.11803 1.17139e-11 Force max component initial, final = 1.00452 1.03049e-11 Final line search alpha, max atom move = 1 1.03049e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.406 | 40.406 | 40.406 | 0.0 | 92.29 Neigh | 1.1054 | 1.1054 | 1.1054 | 0.0 | 2.52 Comm | 0.54568 | 0.54568 | 0.54568 | 0.0 | 1.25 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.022957 | 0.022957 | 0.022957 | 0.0 | 0.05 Other | | 1.703 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 1513356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513356 -408.79682 -408.79682 -269.25353 487.63646 53.313871 -1348.7109 -408.79682 0 1513400 -408.80133 -408.80133 -63.614235 -137.77865 -51.228824 -1.8352335 -408.80133 0 1513500 -408.80171 -408.80171 -7.8630706 -19.659971 -4.9449413 1.0157007 -408.80171 0 1513600 -408.80172 -408.80172 -0.37338655 -1.2323627 -1.1542112 1.2664142 -408.80172 0 1513700 -408.80172 -408.80172 -0.057405241 0.82868274 -0.74594291 -0.25495555 -408.80172 0 1513800 -408.80172 -408.80172 0.0008279914 -0.0091705839 0.0040030131 0.007651545 -408.80172 0 1513900 -408.80172 -408.80172 0.00060457755 0.00027809264 0.00080630231 0.0007293377 -408.80172 0 1514000 -408.80172 -408.80172 1.878459e-06 -1.2621024e-05 1.35214e-05 4.7350012e-06 -408.80172 0 1514083 -408.80172 -408.80172 -3.2961774e-09 7.882066e-09 1.7099458e-09 -1.9480544e-08 -408.80172 0 Loop time of 34.2063 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.7968243 -408.801724072 -408.801724072 Force two-norm initial, final = 1.27379 2.02887e-10 Force max component initial, final = 1.14856 4.47886e-11 Final line search alpha, max atom move = 1 4.47886e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.215 | 31.215 | 31.215 | 0.0 | 91.25 Neigh | 1.2055 | 1.2055 | 1.2055 | 0.0 | 3.52 Comm | 0.46397 | 0.46397 | 0.46397 | 0.0 | 1.36 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.06 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.07 Other | | 1.279 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 1514083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514083 -408.95164 -408.95164 -295.06158 511.5513 78.440254 -1475.1763 -408.95164 0 1514100 -408.95649 -408.95649 150.29157 255.676 299.69695 -104.49824 -408.95649 0 1514200 -408.95756 -408.95756 -9.5297806 -32.338522 2.2844717 1.4647084 -408.95756 0 1514300 -408.95764 -408.95764 -2.5782437 -0.046212261 -3.5103934 -4.1781256 -408.95764 0 1514400 -408.95764 -408.95764 1.4000453 1.4635114 -0.9368419 3.6734665 -408.95764 0 1514500 -408.95764 -408.95764 0.67044728 0.34694824 0.63287192 1.0315217 -408.95764 0 1514600 -408.95764 -408.95764 -0.0012438946 0.023186568 0.04891196 -0.075830212 -408.95764 0 1514700 -408.95764 -408.95764 -4.3132231e-05 8.5568593e-06 -0.0013177073 0.0011797537 -408.95764 0 1514800 -408.95764 -408.95764 -1.1819644e-05 -2.8339227e-05 -6.7096317e-06 -4.1007362e-07 -408.95764 0 1514900 -408.95764 -408.95764 -1.3885062e-08 -4.8496623e-08 -6.815754e-09 1.3657192e-08 -408.95764 0 1514912 -408.95764 -408.95764 -5.7382427e-08 2.1494486e-08 -7.2649415e-08 -1.2099235e-07 -408.95764 0 Loop time of 39.0708 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 = -408.951644608 -408.957644119 -408.957644119 Force two-norm initial, final = 1.38832 1.22574e-10 Force max component initial, final = 1.25592 1.03027e-10 Final line search alpha, max atom move = 1 1.03027e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.687 | 35.687 | 35.687 | 0.0 | 91.34 Neigh | 1.3445 | 1.3445 | 1.3445 | 0.0 | 3.44 Comm | 0.5554 | 0.5554 | 0.5554 | 0.0 | 1.42 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 0.01 Other | | 1.481 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71470 ave 71470 max 71470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71470 Ave neighs/atom = 616.121 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514912 -409.11656 -409.11656 -307.53049 504.19161 112.80444 -1539.5875 -409.11656 0 1515000 -409.12317 -409.12317 -5.6026731 -47.809173 0.25052695 30.750626 -409.12317 0 1515100 -409.1233 -409.1233 2.4787052 3.2109452 2.7533584 1.4718121 -409.1233 0 1515200 -409.1233 -409.1233 -1.2307078 -0.7050372 -1.475005 -1.5120812 -409.1233 0 1515300 -409.1233 -409.1233 0.24556563 0.2794213 0.13303795 0.32423765 -409.1233 0 1515400 -409.1233 -409.1233 0.0016279459 -0.01744979 0.084497183 -0.062163556 -409.1233 0 1515500 -409.1233 -409.1233 -5.6395481e-05 -0.00028557068 -0.00015302724 0.00026941148 -409.1233 0 1515538 -409.1233 -409.1233 0.00044596542 0.00024612261 0.00085552876 0.00023624489 -409.1233 0 Loop time of 29.8721 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.116562406 -409.123299119 -409.123299119 Force two-norm initial, final = 1.44357 7.93256e-07 Force max component initial, final = 1.31039 7.27999e-07 Final line search alpha, max atom move = 1 7.27999e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.991 | 26.991 | 26.991 | 0.0 | 90.36 Neigh | 1.2821 | 1.2821 | 1.2821 | 0.0 | 4.29 Comm | 0.50886 | 0.50886 | 0.50886 | 0.0 | 1.70 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.01 Other | | 1.087 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 113 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 : 1515538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515538 -409.28452 -409.28452 -308.87804 456.29147 153.83351 -1536.7591 -409.28452 0 1515600 -409.29109 -409.29109 26.15097 -19.671367 50.285755 47.838521 -409.29109 0 1515700 -409.29143 -409.29143 5.5531889 9.8104152 3.4348212 3.4143302 -409.29143 0 1515800 -409.29144 -409.29144 3.0469699 -1.9453371 4.3904296 6.6958171 -409.29144 0 1515900 -409.29144 -409.29144 0.32875565 0.084261295 0.38721474 0.51479092 -409.29144 0 1516000 -409.29144 -409.29144 0.010641723 -0.6914245 0.0092783505 0.71407132 -409.29144 0 1516100 -409.29144 -409.29144 -0.14768024 -0.18043773 -0.062012943 -0.20059004 -409.29144 0 1516200 -409.29144 -409.29144 -0.040803534 0.0047556496 -0.01039164 -0.11677461 -409.29144 0 1516300 -409.29144 -409.29144 -0.00078473318 -9.3573867e-05 -0.0017396397 -0.00052098599 -409.29144 0 1516400 -409.29144 -409.29144 -6.7783789e-07 3.6747002e-06 3.5954692e-06 -9.303683e-06 -409.29144 0 1516500 -409.29144 -409.29144 2.9829056e-07 3.2916793e-07 -3.6655178e-07 9.3225553e-07 -409.29144 0 1516568 -409.29144 -409.29144 2.6151125e-09 2.7531201e-09 2.3429155e-09 2.7493018e-09 -409.29144 0 Loop time of 48.1099 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.284522342 -409.291435931 -409.291435931 Force two-norm initial, final = 1.43325 4.95913e-12 Force max component initial, final = 1.3076 2.34132e-12 Final line search alpha, max atom move = 1 2.34132e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.277 | 44.277 | 44.277 | 0.0 | 92.03 Neigh | 1.3054 | 1.3054 | 1.3054 | 0.0 | 2.71 Comm | 0.6036 | 0.6036 | 0.6036 | 0.0 | 1.25 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.023459 | 0.023459 | 0.023459 | 0.0 | 0.05 Other | | 1.9 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1516568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516568 -409.44692 -409.44692 -295.91024 369.44091 203.35632 -1460.5279 -409.44692 0 1516600 -409.45273 -409.45273 -84.810614 -123.5719 -84.776479 -46.083461 -409.45273 0 1516700 -409.45332 -409.45332 2.236464 2.5529554 5.2264699 -1.0700334 -409.45332 0 1516800 -409.45333 -409.45333 1.2485344 3.1727367 2.1695053 -1.5966388 -409.45333 0 1516900 -409.45333 -409.45333 -0.043047604 -0.3398975 0.019870516 0.19088417 -409.45333 0 1517000 -409.45333 -409.45333 -0.47960559 -0.41812214 -0.39899103 -0.62170361 -409.45333 0 1517064 -409.45333 -409.45333 -0.0049727702 -0.01078352 -0.003766579 -0.00036821196 -409.45333 0 Loop time of 23.6159 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.446921448 -409.453330975 -409.453330975 Force two-norm initial, final = 1.35446 1.61149e-05 Force max component initial, final = 1.24239 9.16843e-06 Final line search alpha, max atom move = 1 9.16843e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.384 | 21.384 | 21.384 | 0.0 | 90.55 Neigh | 0.92813 | 0.92813 | 0.92813 | 0.0 | 3.93 Comm | 0.42937 | 0.42937 | 0.42937 | 0.0 | 1.82 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.8727 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517064 -409.5941 -409.5941 -267.87067 240.42428 259.94145 -1303.9777 -409.5941 0 1517100 -409.59882 -409.59882 78.384593 89.716074 79.823572 65.614133 -409.59882 0 1517200 -409.59931 -409.59931 -2.5298154 3.2352065 -7.0580117 -3.7666409 -409.59931 0 1517300 -409.59932 -409.59932 0.88468523 2.2362121 0.40871251 0.009131035 -409.59932 0 1517400 -409.59932 -409.59932 1.0021677 0.59868142 0.30412794 2.1036938 -409.59932 0 1517500 -409.59932 -409.59932 0.017550423 0.029648368 0.038474138 -0.015471236 -409.59932 0 1517600 -409.59932 -409.59932 0.0019732621 0.0032152006 0.0082528851 -0.0055482995 -409.59932 0 1517700 -409.59932 -409.59932 0.0021341404 0.0050801839 0.002369043 -0.0010468058 -409.59932 0 1517800 -409.59932 -409.59932 -3.9698107e-06 -0.0015699808 0.0014737739 8.4297471e-05 -409.59932 0 1517900 -409.59932 -409.59932 4.9683094e-08 1.8129175e-08 -1.588944e-07 2.8981451e-07 -409.59932 0 1517938 -409.59932 -409.59932 2.4208086e-09 5.6845724e-09 -4.8196825e-09 6.397536e-09 -409.59932 0 Loop time of 40.5692 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 = -409.594099461 -409.599324474 -409.599324474 Force two-norm initial, final = 1.20501 9.73223e-12 Force max component initial, final = 1.10893 5.44179e-12 Final line search alpha, max atom move = 1 5.44179e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.517 | 37.517 | 37.517 | 0.0 | 92.48 Neigh | 1.1055 | 1.1055 | 1.1055 | 0.0 | 2.72 Comm | 0.53883 | 0.53883 | 0.53883 | 0.0 | 1.33 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.06 Other | | 1.385 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1517938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517938 -409.71627 -409.71627 -222.7339 82.071279 320.10724 -1070.3802 -409.71627 0 1518000 -409.71971 -409.71971 20.147179 40.841928 18.101843 1.4977658 -409.71971 0 1518100 -409.71983 -409.71983 4.7478888 -6.5862331 2.3412246 18.488675 -409.71983 0 1518200 -409.71985 -409.71985 5.4324234 3.8848873 10.963144 1.4492391 -409.71985 0 1518300 -409.71986 -409.71986 -3.2049286 -3.3244051 -3.2268414 -3.0635395 -409.71986 0 1518400 -409.71986 -409.71986 0.78352592 1.0255301 1.1429572 0.18209043 -409.71986 0 1518500 -409.71986 -409.71986 -0.064521447 -0.13380591 -0.15954095 0.099782513 -409.71986 0 1518600 -409.71986 -409.71986 -0.077680904 -0.13303346 -0.12849523 0.028485973 -409.71986 0 1518700 -409.71986 -409.71986 -0.0039808067 -0.005292987 -0.0044800069 -0.0021694261 -409.71986 0 1518800 -409.71986 -409.71986 -1.5104666e-06 1.4141685e-05 -1.6956899e-05 -1.7161865e-06 -409.71986 0 1518900 -409.71986 -409.71986 -7.8275381e-09 1.585238e-09 -2.4832597e-08 -2.3525574e-10 -409.71986 0 1518930 -409.71986 -409.71986 -1.3890709e-09 -4.2302329e-09 1.1447827e-09 -1.0817623e-09 -409.71986 0 Loop time of 47.3183 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 = -409.716268146 -409.719859712 -409.719859712 Force two-norm initial, final = 0.998604 4.3656e-12 Force max component initial, final = 0.910065 3.59568e-12 Final line search alpha, max atom move = 1 3.59568e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.583 | 42.583 | 42.583 | 0.0 | 89.99 Neigh | 2.3959 | 2.3959 | 2.3959 | 0.0 | 5.06 Comm | 0.85291 | 0.85291 | 0.85291 | 0.0 | 1.80 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0022647 | 0.0022647 | 0.0022647 | 0.0 | 0.00 Other | | 1.484 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 210 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 : 1518930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518930 -409.80514 -409.80514 -162.07206 -100.45806 383.75274 -769.51087 -409.80514 0 1519000 -409.80696 -409.80696 35.042766 43.061388 36.926793 25.140117 -409.80696 0 1519100 -409.80705 -409.80705 2.5201283 1.4982188 -0.15953797 6.2217041 -409.80705 0 1519200 -409.80705 -409.80705 -0.17609379 -3.0801741 3.3411228 -0.78923009 -409.80705 0 1519300 -409.80705 -409.80705 0.066573378 -0.26377241 -0.18446814 0.64796068 -409.80705 0 1519400 -409.80705 -409.80705 0.01741664 0.017006191 0.020988157 0.014255571 -409.80705 0 1519500 -409.80705 -409.80705 -0.0019448928 -0.0080625041 0.010422347 -0.008194521 -409.80705 0 1519600 -409.80705 -409.80705 -0.0011038096 -0.0012136694 -0.0009281597 -0.0011695998 -409.80705 0 1519700 -409.80705 -409.80705 1.661014e-07 -1.0894848e-06 -8.2900032e-07 2.4167893e-06 -409.80705 0 1519800 -409.80705 -409.80705 -1.6808514e-09 -1.656989e-09 4.0323354e-09 -7.4179006e-09 -409.80705 0 1519900 -409.80705 -409.80705 1.1682629e-09 9.6648868e-10 4.6722924e-09 -2.1339925e-09 -409.80705 0 Loop time of 44.9594 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805141924 -409.807052765 -409.807052765 Force two-norm initial, final = 0.767634 4.89014e-12 Force max component initial, final = 0.654138 3.97059e-12 Final line search alpha, max atom move = 1 3.97059e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.673 | 41.673 | 41.673 | 0.0 | 92.69 Neigh | 0.93899 | 0.93899 | 0.93899 | 0.0 | 2.09 Comm | 0.57528 | 0.57528 | 0.57528 | 0.0 | 1.28 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0026622 | 0.0026622 | 0.0026622 | 0.0 | 0.01 Other | | 1.769 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1519900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519900 -409.85569 -409.85569 -93.759701 -289.99071 441.60948 -432.89787 -409.85569 0 1520000 -409.85636 -409.85636 13.843945 -0.042085451 23.132026 18.441895 -409.85636 0 1520100 -409.85637 -409.85637 -0.39777549 0.84578657 -2.1045772 0.065464128 -409.85637 0 1520200 -409.85637 -409.85637 0.23272078 -0.8153805 1.8695378 -0.35599492 -409.85637 0 1520300 -409.85637 -409.85637 0.038088897 -0.0036903257 0.11838735 -0.0004303296 -409.85637 0 1520400 -409.85637 -409.85637 -0.046939493 -0.030029158 -0.05176708 -0.05902224 -409.85637 0 1520421 -409.85637 -409.85637 0.00048275843 0.0048992337 0.00087589593 -0.0043268544 -409.85637 0 Loop time of 24.3848 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 = -409.855691133 -409.856369714 -409.856369714 Force two-norm initial, final = 0.593978 1.79735e-05 Force max component initial, final = 0.375351 4.44879e-06 Final line search alpha, max atom move = 1 4.44879e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.504 | 22.504 | 22.504 | 0.0 | 92.29 Neigh | 0.69273 | 0.69273 | 0.69273 | 0.0 | 2.84 Comm | 0.3393 | 0.3393 | 0.3393 | 0.0 | 1.39 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.8465 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520421 -409.86751 -409.86751 -24.630067 -458.61835 484.20435 -99.476196 -409.86751 0 1520500 -409.86767 -409.86767 1.0621001 4.872621 0.46567374 -2.1519945 -409.86767 0 1520600 -409.86767 -409.86767 0.91990106 -0.88875437 0.4975387 3.1509189 -409.86767 0 1520700 -409.86767 -409.86767 0.011989044 -0.016822503 0.0031298146 0.04965982 -409.86767 0 1520800 -409.86767 -409.86767 0.0021064566 -0.025871625 0.024124797 0.0080661971 -409.86767 0 1520805 -409.86767 -409.86767 -0.0066896655 -0.0089546405 -0.0042641431 -0.006850213 -409.86767 0 Loop time of 17.6487 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86750784 -409.867667043 -409.867667043 Force two-norm initial, final = 0.574335 1.37897e-05 Force max component initial, final = 0.411526 7.61231e-06 Final line search alpha, max atom move = 1 7.61231e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.605 | 16.605 | 16.605 | 0.0 | 94.09 Neigh | 0.22219 | 0.22219 | 0.22219 | 0.0 | 1.26 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.70 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.6956 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1520805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520805 -409.84492 -409.84492 43.727657 -587.05242 509.33157 208.90382 -409.84492 0 1520900 -409.84522 -409.84522 -2.9933846 -2.4958287 -3.5739577 -2.9103674 -409.84522 0 1521000 -409.84522 -409.84522 0.19653183 -0.19050624 0.019901686 0.76020004 -409.84522 0 1521100 -409.84522 -409.84522 -0.12032548 -0.10494139 -0.04871228 -0.20732277 -409.84522 0 1521200 -409.84522 -409.84522 0.063590407 0.24908518 -0.092182121 0.03386816 -409.84522 0 1521300 -409.84522 -409.84522 9.9009302e-05 -0.00041035051 0.00059968924 0.00010768918 -409.84522 0 1521400 -409.84522 -409.84522 9.2086705e-07 1.1818858e-05 -1.1993295e-05 2.9370381e-06 -409.84522 0 1521500 -409.84522 -409.84522 3.8137705e-08 -1.9953118e-07 -3.6375993e-07 6.7770422e-07 -409.84522 0 1521600 -409.84522 -409.84522 2.6158725e-08 2.7000596e-08 3.9475079e-08 1.2000499e-08 -409.84522 0 1521603 -409.84522 -409.84522 2.0720359e-08 2.6851442e-08 1.0616408e-08 2.4693227e-08 -409.84522 0 Loop time of 36.4639 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 = -409.844922331 -409.845217646 -409.845217646 Force two-norm initial, final = 0.686871 3.8625e-11 Force max component initial, final = 0.498927 2.28288e-11 Final line search alpha, max atom move = 1 2.28288e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.429 | 34.429 | 34.429 | 0.0 | 94.42 Neigh | 0.31388 | 0.31388 | 0.31388 | 0.0 | 0.86 Comm | 0.50168 | 0.50168 | 0.50168 | 0.0 | 1.38 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.01 Other | | 1.216 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1521603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521603 -409.79583 -409.79583 92.313933 -672.94142 507.90693 441.97629 -409.79583 0 1521700 -409.79661 -409.79661 -7.0323745 -10.53677 -1.1609923 -9.3993617 -409.79661 0 1521800 -409.79661 -409.79661 1.4040974 1.4917311 1.4897543 1.2308069 -409.79661 0 1521900 -409.79661 -409.79661 0.10969752 0.25657401 -0.05863692 0.13115546 -409.79661 0 1521955 -409.79661 -409.79661 -0.0092011217 -0.022853743 -0.025504195 0.020754574 -409.79661 0 Loop time of 16.3501 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79583408 -409.796611411 -409.796611411 Force two-norm initial, final = 0.818988 4.00257e-05 Force max component initial, final = 0.571942 2.16718e-05 Final line search alpha, max atom move = 1 2.16718e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.147 | 15.147 | 15.147 | 0.0 | 92.64 Neigh | 0.34368 | 0.34368 | 0.34368 | 0.0 | 2.10 Comm | 0.22852 | 0.22852 | 0.22852 | 0.0 | 1.40 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.01 Other | | 0.63 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 1521955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521955 -409.85501 -409.85501 -113.15678 9.4943263 172.17482 -521.1395 -409.85501 0 1522000 -409.85582 -409.85582 31.48979 85.653366 -0.6160555 9.4320608 -409.85582 0 1522100 -409.85588 -409.85588 -2.2751624 3.9320709 -6.2349022 -4.5226558 -409.85588 0 1522200 -409.85588 -409.85588 -0.46631446 -1.5891199 0.80481143 -0.6146349 -409.85588 0 1522300 -409.85588 -409.85588 -0.60639999 -0.88760934 -0.83544265 -0.096147985 -409.85588 0 1522400 -409.85588 -409.85588 -0.0014359295 0.056243164 -0.044676043 -0.01587491 -409.85588 0 1522500 -409.85588 -409.85588 0.00014941022 0.00040418005 0.00020097798 -0.00015692736 -409.85588 0 1522600 -409.85588 -409.85588 3.220246e-07 2.412849e-06 5.0531504e-06 -6.4999256e-06 -409.85588 0 1522607 -409.85588 -409.85588 -1.1322268e-06 -3.2551188e-06 2.4913792e-07 -3.9069946e-07 -409.85588 0 Loop time of 30.6916 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.855005361 -409.85587653 -409.85587653 Force two-norm initial, final = 0.489485 4.14806e-09 Force max component initial, final = 0.442954 2.76652e-09 Final line search alpha, max atom move = 1 2.76652e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.075 | 28.075 | 28.075 | 0.0 | 91.48 Neigh | 1.056 | 1.056 | 1.056 | 0.0 | 3.44 Comm | 0.40264 | 0.40264 | 0.40264 | 0.0 | 1.31 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.06 Other | | 1.139 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522607 -409.79758 -409.79758 111.65217 -716.28971 531.65133 519.59489 -409.79758 0 1522700 -409.79858 -409.79858 -2.9616141 -8.4521828 -1.7424322 1.3097728 -409.79858 0 1522800 -409.79859 -409.79859 1.44447 0.8720793 1.7998923 1.6614383 -409.79859 0 1522900 -409.79859 -409.79859 -0.63218952 -0.26411052 -1.349247 -0.28321108 -409.79859 0 1523000 -409.79859 -409.79859 0.14107682 0.067478942 0.22062893 0.13512258 -409.79859 0 1523100 -409.79859 -409.79859 0.012765012 0.0092915939 0.017083489 0.011919952 -409.79859 0 1523200 -409.79859 -409.79859 0.00010708293 1.5179861e-05 0.00043528229 -0.00012921336 -409.79859 0 1523300 -409.79859 -409.79859 5.9208301e-07 4.0319113e-07 1.8848843e-06 -5.1182642e-07 -409.79859 0 1523400 -409.79859 -409.79859 -3.1052189e-09 -3.8943052e-09 -9.4697654e-09 4.0484139e-09 -409.79859 0 1523500 -409.79859 -409.79859 5.7574991e-09 5.9770543e-09 3.7535365e-09 7.5419065e-09 -409.79859 0 1523513 -409.79859 -409.79859 -1.3694742e-09 -5.807223e-09 3.6945662e-11 1.6618546e-09 -409.79859 0 Loop time of 41.6575 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 = -409.797578525 -409.798585674 -409.798585674 Force two-norm initial, final = 0.889809 5.67736e-12 Force max component initial, final = 0.608773 4.93783e-12 Final line search alpha, max atom move = 1 4.93783e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.958 | 38.958 | 38.958 | 0.0 | 93.52 Neigh | 0.50113 | 0.50113 | 0.50113 | 0.0 | 1.20 Comm | 0.45992 | 0.45992 | 0.45992 | 0.0 | 1.10 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0029421 | 0.0029421 | 0.0029421 | 0.0 | 0.01 Other | | 1.735 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523513 -409.73074 -409.73074 129.67248 -701.06538 483.40188 606.68092 -409.73074 0 1523600 -409.73199 -409.73199 2.5262924 1.2704482 3.4722529 2.836176 -409.73199 0 1523700 -409.732 -409.732 -0.01698451 0.20015769 -0.0735268 -0.17758442 -409.732 0 1523800 -409.732 -409.732 0.015604382 0.06467671 -0.027243748 0.0093801833 -409.732 0 1523900 -409.732 -409.732 3.5604417e-05 -0.00026604299 0.00018762097 0.00018523527 -409.732 0 1524000 -409.732 -409.732 -4.1187804e-08 -3.2656808e-08 -2.3079056e-08 -6.7827548e-08 -409.732 0 1524035 -409.732 -409.732 4.1919969e-10 -9.5835258e-10 1.7699239e-10 2.0389593e-09 -409.732 0 Loop time of 24.1569 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 = -409.730735184 -409.731996341 -409.731996341 Force two-norm initial, final = 0.905173 5.64432e-12 Force max component initial, final = 0.595884 1.73286e-12 Final line search alpha, max atom move = 1 1.73286e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.616 | 22.616 | 22.616 | 0.0 | 93.62 Neigh | 0.40864 | 0.40864 | 0.40864 | 0.0 | 1.69 Comm | 0.35261 | 0.35261 | 0.35261 | 0.0 | 1.46 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.07 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.762 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71606 ave 71606 max 71606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71606 Ave neighs/atom = 617.293 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 : 1524035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524035 -409.66353 -409.66353 129.09542 -641.25014 414.79094 613.74546 -409.66353 0 1524100 -409.66475 -409.66475 -2.2496434 -12.155962 -6.7875497 12.194581 -409.66475 0 1524200 -409.66477 -409.66477 1.5844542 1.6535264 3.3884899 -0.28865386 -409.66477 0 1524300 -409.66477 -409.66477 -1.2420185 -1.3789744 -2.1225728 -0.22450844 -409.66477 0 1524400 -409.66477 -409.66477 0.018539979 -0.0060530482 -0.12284309 0.18451608 -409.66477 0 1524500 -409.66477 -409.66477 0.00014835855 -0.0023550868 0.0038956711 -0.0010955086 -409.66477 0 1524600 -409.66477 -409.66477 1.1224296e-06 -2.5414516e-05 2.2510744e-05 6.2710607e-06 -409.66477 0 1524700 -409.66477 -409.66477 3.3061174e-07 4.4720132e-07 1.7495673e-07 3.6967717e-07 -409.66477 0 1524800 -409.66477 -409.66477 -1.023399e-08 -2.6739805e-09 -3.921376e-09 -2.4106612e-08 -409.66477 0 1524845 -409.66477 -409.66477 -7.7132956e-10 -8.3885858e-09 1.1746379e-08 -5.6717818e-09 -409.66477 0 Loop time of 37.2459 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 = -409.663534493 -409.664768861 -409.664768861 Force two-norm initial, final = 0.850698 1.72089e-11 Force max component initial, final = 0.545097 9.98399e-12 Final line search alpha, max atom move = 1 9.98399e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.792 | 34.792 | 34.792 | 0.0 | 93.41 Neigh | 0.59504 | 0.59504 | 0.59504 | 0.0 | 1.60 Comm | 0.41223 | 0.41223 | 0.41223 | 0.0 | 1.11 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.01 Other | | 1.444 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1524845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524845 -409.60312 -409.60312 120.75317 -538.33934 339.08306 561.51579 -409.60312 0 1524900 -409.60407 -409.60407 -38.046144 -16.346765 -62.261838 -35.52983 -409.60407 0 1525000 -409.6041 -409.6041 -4.1023763 -3.850624 -0.69522546 -7.7612794 -409.6041 0 1525100 -409.60411 -409.60411 -0.45415475 -0.9893215 -1.3308937 0.95775094 -409.60411 0 1525200 -409.60411 -409.60411 0.16064268 0.29749132 -0.20780168 0.39223841 -409.60411 0 1525300 -409.60411 -409.60411 -0.0018539678 -0.0022066538 -0.0015028302 -0.0018524194 -409.60411 0 1525400 -409.60411 -409.60411 -5.9279356e-06 -5.4924311e-05 5.015082e-05 -1.3010315e-05 -409.60411 0 1525500 -409.60411 -409.60411 -2.3764261e-06 -5.8520482e-06 6.5393695e-06 -7.8165996e-06 -409.60411 0 1525600 -409.60411 -409.60411 1.3976203e-08 7.2007921e-08 -2.3670429e-08 -6.4088828e-09 -409.60411 0 1525643 -409.60411 -409.60411 4.4625287e-09 -2.9305437e-09 4.3845874e-10 1.5879671e-08 -409.60411 0 Loop time of 36.2647 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 = -409.603116584 -409.604105429 -409.604105429 Force two-norm initial, final = 0.738173 1.42989e-11 Force max component initial, final = 0.477366 1.34987e-11 Final line search alpha, max atom move = 1 1.34987e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.539 | 33.539 | 33.539 | 0.0 | 92.48 Neigh | 0.54352 | 0.54352 | 0.54352 | 0.0 | 1.50 Comm | 0.75513 | 0.75513 | 0.75513 | 0.0 | 2.08 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.06 Other | | 1.405 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1525643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525643 -409.55495 -409.55495 93.859175 -413.25259 250.55916 444.27096 -409.55495 0 1525700 -409.55556 -409.55556 9.99014 -12.689398 3.9287002 38.731117 -409.55556 0 1525800 -409.55557 -409.55557 0.64105124 0.48280029 3.4658316 -2.0254782 -409.55557 0 1525900 -409.55557 -409.55557 0.29037528 1.4670208 -0.71688404 0.12098911 -409.55557 0 1526000 -409.55558 -409.55558 0.068086311 0.013980646 -0.10856189 0.29884018 -409.55558 0 1526100 -409.55558 -409.55558 0.075655869 0.076757474 0.058333825 0.091876307 -409.55558 0 1526200 -409.55558 -409.55558 -0.0001318621 -0.014990573 0.0065394579 0.0080555286 -409.55558 0 1526242 -409.55558 -409.55558 -8.8240177e-06 -0.0023534425 0.0031242068 -0.00079723636 -409.55558 0 Loop time of 27.8007 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 = -409.554953719 -409.555575169 -409.555575169 Force two-norm initial, final = 0.571954 3.53136e-06 Force max component initial, final = 0.377727 2.65615e-06 Final line search alpha, max atom move = 1 2.65615e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.841 | 25.841 | 25.841 | 0.0 | 92.95 Neigh | 0.74314 | 0.74314 | 0.74314 | 0.0 | 2.67 Comm | 0.22888 | 0.22888 | 0.22888 | 0.0 | 0.82 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.00 Other | | 0.9862 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1526242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526242 -409.52282 -409.52282 65.157614 -267.47493 162.79528 300.15249 -409.52282 0 1526300 -409.52309 -409.52309 3.2729337 4.2728097 1.2745121 4.2714792 -409.52309 0 1526400 -409.5231 -409.5231 -0.89888471 -0.59366151 -0.79369648 -1.3092961 -409.5231 0 1526500 -409.5231 -409.5231 -0.19912073 -0.96068456 -1.2732322 1.6365546 -409.5231 0 1526600 -409.5231 -409.5231 0.0080365714 -0.014526555 -0.15987448 0.19851074 -409.5231 0 1526700 -409.5231 -409.5231 -0.0027724195 -0.00029166975 -0.0049451209 -0.0030804679 -409.5231 0 1526800 -409.5231 -409.5231 -7.2383624e-07 -1.8239187e-06 3.1771863e-07 -6.6530866e-07 -409.5231 0 1526900 -409.5231 -409.5231 1.3387633e-07 -3.7049961e-07 3.0026325e-07 4.7186536e-07 -409.5231 0 1526996 -409.5231 -409.5231 -1.2068192e-08 -1.3173851e-08 -1.4731199e-08 -8.2995259e-09 -409.5231 0 Loop time of 34.4331 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 = -409.522816247 -409.523098079 -409.523098079 Force two-norm initial, final = 0.378272 2.68458e-11 Force max component initial, final = 0.255214 1.25254e-11 Final line search alpha, max atom move = 1 1.25254e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.199 | 32.199 | 32.199 | 0.0 | 93.51 Neigh | 0.33281 | 0.33281 | 0.33281 | 0.0 | 0.97 Comm | 0.55372 | 0.55372 | 0.55372 | 0.0 | 1.61 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.06 Other | | 1.325 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526996 -409.509 -409.509 29.635328 -112.44255 69.004844 132.34369 -409.509 0 1527000 -409.50904 -409.50904 9.5372591 -20.37194 -35.050375 84.034092 -409.50904 0 1527100 -409.50906 -409.50906 0.42760588 -0.27659535 2.419977 -0.86056402 -409.50906 0 1527200 -409.50906 -409.50906 -0.68729416 -0.36622594 0.14638956 -1.8420461 -409.50906 0 1527300 -409.50906 -409.50906 0.065300785 0.18415659 0.39541394 -0.38366818 -409.50906 0 1527400 -409.50906 -409.50906 -0.0013315457 -0.0046091169 -0.013020062 0.013634542 -409.50906 0 1527500 -409.50906 -409.50906 -8.3474334e-06 1.2281491e-05 -1.8490256e-05 -1.8833536e-05 -409.50906 0 1527600 -409.50906 -409.50906 -2.7672116e-07 -8.1897481e-07 5.3602049e-07 -5.4720915e-07 -409.50906 0 1527700 -409.50906 -409.50906 -3.5740177e-09 -4.5573912e-08 -6.6897243e-09 4.1541583e-08 -409.50906 0 1527757 -409.50906 -409.50906 -1.6961046e-09 8.628173e-09 -4.070318e-08 2.6986693e-08 -409.50906 0 Loop time of 34.5717 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 = -409.508998796 -409.509057493 -409.509057493 Force two-norm initial, final = 0.163446 4.59381e-11 Force max component initial, final = 0.112535 3.46107e-11 Final line search alpha, max atom move = 1 3.46107e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.632 | 32.632 | 32.632 | 0.0 | 94.39 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.35 Comm | 0.4631 | 0.4631 | 0.4631 | 0.0 | 1.34 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.05 Other | | 1.336 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527757 -409.5144 -409.5144 -10.116218 43.993063 -25.772559 -48.569158 -409.5144 0 1527800 -409.51442 -409.51442 6.5717048 9.3093274 6.8436303 3.5621568 -409.51442 0 1527900 -409.51442 -409.51442 -0.91363317 -0.42305358 1.1279675 -3.4458134 -409.51442 0 1528000 -409.51442 -409.51442 -0.98827559 -1.4620083 -2.1619558 0.6591373 -409.51442 0 1528100 -409.51442 -409.51442 1.175833 1.6630701 0.76553315 1.0988957 -409.51442 0 1528200 -409.51442 -409.51442 0.16468713 -0.1111299 0.24283444 0.36235684 -409.51442 0 1528300 -409.51442 -409.51442 0.00017896137 0.00012277677 0.00015571859 0.00025838875 -409.51442 0 1528400 -409.51442 -409.51442 8.2547925e-05 0.00014355956 -8.1386957e-06 0.00011222291 -409.51442 0 1528500 -409.51442 -409.51442 -1.7668984e-08 1.2196826e-07 -1.9157077e-07 1.6595555e-08 -409.51442 0 1528531 -409.51442 -409.51442 -2.0064151e-07 -2.3927749e-07 -1.8338837e-07 -1.7925866e-07 -409.51442 0 Loop time of 35.1465 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 = -409.514402034 -409.51441689 -409.51441689 Force two-norm initial, final = 0.0630092 3.35017e-10 Force max component initial, final = 0.0413006 2.03463e-10 Final line search alpha, max atom move = 1 2.03463e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.146 | 33.146 | 33.146 | 0.0 | 94.31 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.33 Comm | 0.51259 | 0.51259 | 0.51259 | 0.0 | 1.46 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.018256 | 0.018256 | 0.018256 | 0.0 | 0.05 Other | | 1.351 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528531 -409.53866 -409.53866 -45.948114 200.0403 -117.95107 -219.93357 -409.53866 0 1528600 -409.53882 -409.53882 0.72891956 2.5768733 0.80658474 -1.1966993 -409.53882 0 1528700 -409.53882 -409.53882 0.28476035 -1.8081613 1.4730658 1.1893765 -409.53882 0 1528800 -409.53882 -409.53882 -0.0066614496 0.05780161 -0.078470741 0.00068478135 -409.53882 0 1528900 -409.53882 -409.53882 0.049937009 0.047688983 0.066125474 0.035996571 -409.53882 0 1529000 -409.53882 -409.53882 -0.00030965954 0.00030895061 -0.00078691989 -0.00045100932 -409.53882 0 1529100 -409.53882 -409.53882 -7.8739916e-07 -3.0923832e-06 2.3305372e-06 -1.6003514e-06 -409.53882 0 1529200 -409.53882 -409.53882 -6.1818266e-09 -3.4210722e-08 1.3345703e-08 2.3195383e-09 -409.53882 0 1529210 -409.53882 -409.53882 -2.9642878e-09 1.0856759e-09 4.8766954e-09 -1.4855235e-08 -409.53882 0 Loop time of 31.0515 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 = -409.538659379 -409.538818816 -409.538818816 Force two-norm initial, final = 0.279204 2.68596e-11 Force max component initial, final = 0.187018 1.26324e-11 Final line search alpha, max atom move = 1 1.26324e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.339 | 29.339 | 29.339 | 0.0 | 94.48 Neigh | 0.3296 | 0.3296 | 0.3296 | 0.0 | 1.06 Comm | 0.38745 | 0.38745 | 0.38745 | 0.0 | 1.25 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 0.9933 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1529210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529210 -409.58003 -409.58003 -79.737939 346.33172 -208.11536 -377.43018 -409.58003 0 1529300 -409.58047 -409.58047 2.7625274 -11.767272 3.1154351 16.939419 -409.58047 0 1529400 -409.58048 -409.58048 0.12740898 1.8951771 -1.1712718 -0.34167839 -409.58048 0 1529500 -409.58048 -409.58048 0.022083827 0.23077412 0.29831089 -0.46283353 -409.58048 0 1529600 -409.58048 -409.58048 0.12132698 0.30878712 -0.30817942 0.36337325 -409.58048 0 1529700 -409.58048 -409.58048 0.000398384 0.001252972 0.0010025227 -0.0010603427 -409.58048 0 1529800 -409.58048 -409.58048 -5.1002899e-05 -8.3386044e-05 -1.4211332e-05 -5.5411322e-05 -409.58048 0 1529867 -409.58048 -409.58048 1.9241516e-07 6.8973725e-07 -7.1423424e-07 6.0174246e-07 -409.58048 0 Loop time of 30.5699 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 = -409.58002681 -409.580481333 -409.580481333 Force two-norm initial, final = 0.481847 1.1526e-09 Force max component initial, final = 0.320932 6.07338e-10 Final line search alpha, max atom move = 1 6.07338e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.234 | 28.234 | 28.234 | 0.0 | 92.36 Neigh | 0.76429 | 0.76429 | 0.76429 | 0.0 | 2.50 Comm | 0.47584 | 0.47584 | 0.47584 | 0.0 | 1.56 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0019202 | 0.0019202 | 0.0019202 | 0.0 | 0.01 Other | | 1.094 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1529867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529867 -409.63537 -409.63537 -105.92491 474.15738 -292.61782 -499.31429 -409.63537 0 1529900 -409.6361 -409.6361 -1.1068832 -41.561557 11.186587 27.054321 -409.6361 0 1530000 -409.63618 -409.63618 1.8953559 0.65332772 3.7093566 1.3233835 -409.63618 0 1530100 -409.63618 -409.63618 0.36585711 0.48491557 -0.12720604 0.7398618 -409.63618 0 1530200 -409.63618 -409.63618 0.068441385 0.044895871 0.13000268 0.030425603 -409.63618 0 1530300 -409.63618 -409.63618 0.0040919307 0.0057129483 0.0047702903 0.0017925536 -409.63618 0 1530301 -409.63618 -409.63618 -0.0002710913 -0.0032151404 0.0041423643 -0.0017404978 -409.63618 0 Loop time of 20.3196 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 = -409.635368941 -409.636179996 -409.636179996 Force two-norm initial, final = 0.651345 5.02567e-06 Force max component initial, final = 0.424543 3.52225e-06 Final line search alpha, max atom move = 1 3.52225e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.664 | 18.664 | 18.664 | 0.0 | 91.85 Neigh | 0.54786 | 0.54786 | 0.54786 | 0.0 | 2.70 Comm | 0.30853 | 0.30853 | 0.30853 | 0.0 | 1.52 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.01 Other | | 0.7976 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530301 -409.7 -409.7 -121.75626 581.99587 -370.49872 -576.76594 -409.7 0 1530400 -409.70111 -409.70111 -0.2808595 -0.5045332 -1.3136967 0.97565138 -409.70111 0 1530500 -409.70111 -409.70111 0.018510569 0.35492278 -0.091351224 -0.20803985 -409.70111 0 1530600 -409.70111 -409.70111 -0.020884759 -0.20168136 0.014588294 0.12443879 -409.70111 0 1530671 -409.70111 -409.70111 -0.020872894 -0.15116784 0.12962613 -0.04107698 -409.70111 0 Loop time of 17.3446 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 = -409.699998794 -409.701112292 -409.701112292 Force two-norm initial, final = 0.781549 0.000187073 Force max component initial, final = 0.4948 0.00012847 Final line search alpha, max atom move = 1 0.00012847 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 91.45 Neigh | 0.48365 | 0.48365 | 0.48365 | 0.0 | 2.79 Comm | 0.35371 | 0.35371 | 0.35371 | 0.0 | 2.04 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.645 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530671 -409.76754 -409.76754 -125.0689 661.69147 -439.21169 -597.68646 -409.76754 0 1530700 -409.76869 -409.76869 -2.7344384 23.304484 -31.396017 -0.11178184 -409.76869 0 1530800 -409.76878 -409.76878 -8.7521924 -6.9608007 -5.0331224 -14.262654 -409.76878 0 1530900 -409.76879 -409.76879 3.2696204 4.8763346 8.820006 -3.8874794 -409.76879 0 1531000 -409.76879 -409.76879 0.10533664 0.47856417 0.39408381 -0.55663807 -409.76879 0 1531100 -409.76879 -409.76879 -0.00083855051 -0.019969359 0.11653928 -0.099085573 -409.76879 0 1531200 -409.76879 -409.76879 -3.699053e-05 -0.0029971183 0.0039689637 -0.001082817 -409.76879 0 1531300 -409.76879 -409.76879 -9.4177732e-07 4.6116305e-06 8.7702413e-06 -1.6207204e-05 -409.76879 0 1531382 -409.76879 -409.76879 -7.6195324e-07 -2.1724981e-07 -9.304965e-07 -1.1381134e-06 -409.76879 0 Loop time of 33.3714 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 = -409.767544845 -409.768787846 -409.768787846 Force two-norm initial, final = 0.861652 1.40642e-09 Force max component initial, final = 0.562501 9.67612e-10 Final line search alpha, max atom move = 1 9.67612e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.515 | 30.515 | 30.515 | 0.0 | 91.44 Neigh | 1.0313 | 1.0313 | 1.0313 | 0.0 | 3.09 Comm | 0.52372 | 0.52372 | 0.52372 | 0.0 | 1.57 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0022097 | 0.0022097 | 0.0022097 | 0.0 | 0.01 Other | | 1.299 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531382 -409.83004 -409.83004 -115.83717 694.89443 -493.91389 -548.49204 -409.83004 0 1531400 -409.831 -409.831 -41.199739 76.089674 -90.632792 -109.0561 -409.831 0 1531500 -409.83115 -409.83115 -2.2155083 2.3564213 -2.2439596 -6.7589866 -409.83115 0 1531600 -409.83115 -409.83115 -1.3371652 -0.4428209 -3.2821668 -0.28650789 -409.83115 0 1531700 -409.83115 -409.83115 -0.49900279 -0.069335455 -0.26464358 -1.1630293 -409.83115 0 1531800 -409.83115 -409.83115 0.058379011 0.048666961 -0.62488364 0.75135371 -409.83115 0 1531900 -409.83115 -409.83115 -0.0024731128 -0.00077740028 0.0066873017 -0.01332924 -409.83115 0 1532000 -409.83115 -409.83115 0.021877051 0.030494602 0.0057253484 0.029411202 -409.83115 0 1532100 -409.83115 -409.83115 0.00014789856 -0.0019101827 -0.0020878232 0.0044417016 -409.83115 0 1532200 -409.83115 -409.83115 -8.4757423e-06 -1.060291e-05 -8.2574432e-06 -6.5668737e-06 -409.83115 0 1532300 -409.83115 -409.83115 1.8065613e-08 6.6270557e-09 4.4750447e-08 2.8193366e-09 -409.83115 0 1532360 -409.83115 -409.83115 1.2464924e-08 1.4547297e-08 -5.2092183e-09 2.8056692e-08 -409.83115 0 Loop time of 44.9515 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 = -409.830035481 -409.831150068 -409.831150068 Force two-norm initial, final = 0.875655 3.01473e-11 Force max component initial, final = 0.590669 2.3851e-11 Final line search alpha, max atom move = 1 2.3851e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.962 | 41.962 | 41.962 | 0.0 | 93.35 Neigh | 0.4992 | 0.4992 | 0.4992 | 0.0 | 1.11 Comm | 0.61726 | 0.61726 | 0.61726 | 0.0 | 1.37 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.0031099 | 0.0031099 | 0.0031099 | 0.0 | 0.01 Other | | 1.87 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532360 -409.87824 -409.87824 -86.956778 691.99249 -534.08882 -418.77401 -409.87824 0 1532400 -409.87894 -409.87894 -1.8612126 0.1551419 -10.531014 4.7922343 -409.87894 0 1532500 -409.87899 -409.87899 -4.005642 -8.8283819 -11.854964 8.66642 -409.87899 0 1532600 -409.87899 -409.87899 2.341034 2.9984751 3.5929238 0.43170304 -409.87899 0 1532700 -409.87899 -409.87899 0.1053359 -0.56904967 0.50788674 0.37717063 -409.87899 0 1532800 -409.87899 -409.87899 0.010523709 0.04785138 0.02158137 -0.037861624 -409.87899 0 1532900 -409.87899 -409.87899 -0.0044729478 -0.0072252641 -0.0014684226 -0.0047251566 -409.87899 0 1533000 -409.87899 -409.87899 4.0091622e-07 9.1700222e-06 -1.2319805e-05 4.3525314e-06 -409.87899 0 1533090 -409.87899 -409.87899 -5.631727e-07 -1.1998491e-06 2.0972604e-07 -6.9939502e-07 -409.87899 0 Loop time of 33.8832 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 = -409.878238993 -409.878988472 -409.878988472 Force two-norm initial, final = 0.832588 1.31077e-09 Force max component initial, final = 0.588148 1.01934e-09 Final line search alpha, max atom move = 1 1.01934e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.35 | 31.35 | 31.35 | 0.0 | 92.52 Neigh | 0.68111 | 0.68111 | 0.68111 | 0.0 | 2.01 Comm | 0.56089 | 0.56089 | 0.56089 | 0.0 | 1.66 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.07 Other | | 1.268 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533090 -409.9026 -409.9026 -45.942569 630.46542 -552.09627 -216.19686 -409.9026 0 1533100 -409.90289 -409.90289 3.0966393 13.253999 -16.906372 12.94229 -409.90289 0 1533200 -409.90293 -409.90293 -1.2465772 3.6149794 0.2573236 -7.6120347 -409.90293 0 1533300 -409.90293 -409.90293 1.4117303 3.3874278 2.9456238 -2.0978609 -409.90293 0 1533400 -409.90293 -409.90293 -0.080656617 -0.020510915 -0.19171284 -0.029746092 -409.90293 0 1533500 -409.90293 -409.90293 -0.00068123157 0.00061015306 0.00037550384 -0.0030293516 -409.90293 0 1533600 -409.90293 -409.90293 -5.967353e-07 1.5952083e-06 -2.830075e-06 -5.5533919e-07 -409.90293 0 1533700 -409.90293 -409.90293 9.9552706e-09 5.3299043e-08 -3.3723948e-08 1.0290717e-08 -409.90293 0 1533724 -409.90293 -409.90293 2.0861592e-09 1.1317051e-09 2.8242422e-09 2.3025304e-09 -409.90293 0 Loop time of 29.1189 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 = -409.902600705 -409.902930027 -409.902930027 Force two-norm initial, final = 0.738311 4.22434e-12 Force max component initial, final = 0.535819 2.40092e-12 Final line search alpha, max atom move = 1 2.40092e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.272 | 27.272 | 27.272 | 0.0 | 93.66 Neigh | 0.30862 | 0.30862 | 0.30862 | 0.0 | 1.06 Comm | 0.38354 | 0.38354 | 0.38354 | 0.0 | 1.32 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.083117 | 0.083117 | 0.083117 | 0.0 | 0.29 Other | | 1.071 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1533724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533724 -409.89464 -409.89464 16.66545 523.62881 -545.7153 72.082834 -409.89464 0 1533800 -409.89481 -409.89481 -3.8836564 -4.5214017 -7.5101608 0.38059327 -409.89481 0 1533900 -409.89481 -409.89481 -1.2163165 2.5713488 -1.1702061 -5.0500921 -409.89481 0 1534000 -409.89481 -409.89481 -0.41250009 0.66968678 -2.52226 0.61507292 -409.89481 0 1534100 -409.89481 -409.89481 0.0056963908 0.085709498 -0.053562106 -0.01505822 -409.89481 0 1534200 -409.89481 -409.89481 0.013467654 0.018229655 0.0062517135 0.015921594 -409.89481 0 1534300 -409.89481 -409.89481 4.5508748e-05 5.8138307e-05 4.4830355e-05 3.3557582e-05 -409.89481 0 1534400 -409.89481 -409.89481 1.1102908e-07 2.2511098e-07 1.8710436e-06 -1.7630674e-06 -409.89481 0 1534500 -409.89481 -409.89481 3.8162156e-08 2.227848e-08 7.2505064e-08 1.9702924e-08 -409.89481 0 1534600 -409.89481 -409.89481 1.2611122e-09 4.136675e-09 -3.830868e-09 3.4775296e-09 -409.89481 0 1534630 -409.89481 -409.89481 -3.8498695e-09 -3.5405053e-11 -9.2511951e-09 -2.2630083e-09 -409.89481 0 Loop time of 41.2641 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894635711 -409.894809222 -409.894809222 Force two-norm initial, final = 0.646473 8.48062e-12 Force max component initial, final = 0.463775 7.86456e-12 Final line search alpha, max atom move = 1 7.86456e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.029 | 39.029 | 39.029 | 0.0 | 94.58 Neigh | 0.11789 | 0.11789 | 0.11789 | 0.0 | 0.29 Comm | 0.60508 | 0.60508 | 0.60508 | 0.0 | 1.47 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.039326 | 0.039326 | 0.039326 | 0.0 | 0.10 Other | | 1.473 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1534630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534630 -409.84876 -409.84876 84.68223 371.86653 -518.54173 400.7219 -409.84876 0 1534700 -409.84937 -409.84937 -0.37180273 6.0519055 -3.4518984 -3.7154153 -409.84937 0 1534800 -409.84938 -409.84938 -0.90836126 -1.5313039 -0.37791727 -0.81586263 -409.84938 0 1534900 -409.84938 -409.84938 -1.1572142 -1.2269354 0.054765535 -2.2994727 -409.84938 0 1535000 -409.84938 -409.84938 -0.27228233 0.21987131 -2.4057681 1.3690498 -409.84938 0 1535100 -409.84938 -409.84938 0.040222601 -0.0062444361 0.056161739 0.0707505 -409.84938 0 1535200 -409.84938 -409.84938 8.2560628e-06 5.9501578e-05 3.0589318e-05 -6.5322707e-05 -409.84938 0 1535300 -409.84938 -409.84938 2.6655669e-06 2.4948649e-05 -2.563239e-06 -1.4388709e-05 -409.84938 0 1535400 -409.84938 -409.84938 2.8203287e-07 4.0568214e-07 1.4508891e-07 2.9532755e-07 -409.84938 0 1535500 -409.84938 -409.84938 1.4744066e-08 2.121531e-08 -5.9253812e-10 2.3609425e-08 -409.84938 0 1535546 -409.84938 -409.84938 5.3315833e-09 2.7580584e-09 4.2446669e-09 8.9920246e-09 -409.84938 0 Loop time of 41.8945 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 = -409.848756967 -409.849380604 -409.849380604 Force two-norm initial, final = 0.651365 1.04758e-11 Force max component initial, final = 0.440687 7.64135e-12 Final line search alpha, max atom move = 1 7.64135e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.504 | 39.504 | 39.504 | 0.0 | 94.29 Neigh | 0.37335 | 0.37335 | 0.37335 | 0.0 | 0.89 Comm | 0.49447 | 0.49447 | 0.49447 | 0.0 | 1.18 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 1.519 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1535546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535546 -409.76381 -409.76381 162.68291 192.60338 -469.38429 764.82964 -409.76381 0 1535600 -409.76559 -409.76559 5.5779135 5.7136961 6.7658149 4.2542296 -409.76559 0 1535700 -409.76565 -409.76565 0.26519107 -1.3228187 3.6426839 -1.524292 -409.76565 0 1535800 -409.76565 -409.76565 -0.06112176 -0.22880145 0.14936622 -0.10393005 -409.76565 0 1535900 -409.76565 -409.76565 -2.0759318e-06 0.0020452624 0.001932172 -0.0039836622 -409.76565 0 1536000 -409.76565 -409.76565 -2.3911487e-05 0.00033891584 -0.00049271339 8.2063086e-05 -409.76565 0 1536100 -409.76565 -409.76565 -6.7044735e-08 -1.1456048e-07 1.0277969e-07 -1.8935342e-07 -409.76565 0 1536200 -409.76565 -409.76565 1.2738733e-08 1.0729692e-08 2.1118649e-09 2.5374641e-08 -409.76565 0 1536229 -409.76565 -409.76565 -3.5305809e-09 -4.5122599e-09 -7.13645e-09 1.0569671e-09 -409.76565 0 Loop time of 31.7109 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 = -409.763805669 -409.765649737 -409.765649737 Force two-norm initial, final = 0.810156 9.68435e-12 Force max component initial, final = 0.650038 6.06739e-12 Final line search alpha, max atom move = 1 6.06739e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.41 | 29.41 | 29.41 | 0.0 | 92.75 Neigh | 0.64005 | 0.64005 | 0.64005 | 0.0 | 2.02 Comm | 0.35577 | 0.35577 | 0.35577 | 0.0 | 1.12 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.01 Other | | 1.302 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1536229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536229 -409.6435 -409.6435 230.60632 -0.24034766 -408.21563 1100.2749 -409.6435 0 1536300 -409.64709 -409.64709 45.26201 73.189485 -9.0468001 71.643345 -409.64709 0 1536400 -409.64712 -409.64712 -0.25340752 -2.8023273 -1.9118789 3.9539836 -409.64712 0 1536500 -409.64713 -409.64713 0.65000778 1.5533362 -0.59226803 0.98895513 -409.64713 0 1536600 -409.64713 -409.64713 0.0083891726 0.062630579 -0.016428702 -0.021034359 -409.64713 0 1536700 -409.64713 -409.64713 -0.032842574 0.05523246 -0.073163166 -0.080597017 -409.64713 0 1536800 -409.64713 -409.64713 0.0014190754 0.0033066842 0.0018077518 -0.00085720977 -409.64713 0 1536900 -409.64713 -409.64713 0.0011056329 0.00075477953 0.00089122378 0.0016708953 -409.64713 0 1537000 -409.64713 -409.64713 3.2197476e-07 4.3628848e-07 -4.4311417e-07 9.7274998e-07 -409.64713 0 1537039 -409.64713 -409.64713 3.51162e-08 6.9041547e-08 2.7835693e-07 -2.4204987e-07 -409.64713 0 Loop time of 37.4707 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 = -409.643502006 -409.647125545 -409.647125545 Force two-norm initial, final = 1.04534 3.2083e-10 Force max component initial, final = 0.935251 2.36685e-10 Final line search alpha, max atom move = 1 2.36685e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.975 | 34.975 | 34.975 | 0.0 | 93.34 Neigh | 0.71266 | 0.71266 | 0.71266 | 0.0 | 1.90 Comm | 0.50282 | 0.50282 | 0.50282 | 0.0 | 1.34 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.01 Other | | 1.277 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1537039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537039 -409.49545 -409.49545 287.2812 -181.3736 -340.6971 1383.9143 -409.49545 0 1537100 -409.5008 -409.5008 2.9571418 84.209081 -39.308437 -36.029219 -409.5008 0 1537200 -409.50096 -409.50096 -8.5681499 -9.5318323 -8.1652226 -8.0073949 -409.50096 0 1537300 -409.50096 -409.50096 1.5843677 1.7799017 1.9050965 1.068105 -409.50096 0 1537400 -409.50096 -409.50096 0.44792433 -0.2177572 -0.49891171 2.0604419 -409.50096 0 1537500 -409.50096 -409.50096 0.037674135 0.037121398 0.039596332 0.036304674 -409.50096 0 1537600 -409.50096 -409.50096 -0.023865097 -0.026077185 -0.021828915 -0.02368919 -409.50096 0 1537700 -409.50096 -409.50096 2.5945142e-05 3.9002846e-05 -0.00077212951 0.00081096209 -409.50096 0 1537785 -409.50096 -409.50096 1.0961776e-05 -0.00023400494 0.00024396022 2.293004e-05 -409.50096 0 Loop time of 34.6781 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 = -409.49545019 -409.50096244 -409.50096244 Force two-norm initial, final = 1.28206 3.01904e-07 Force max component initial, final = 1.17656 2.07471e-07 Final line search alpha, max atom move = 1 2.07471e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.884 | 31.884 | 31.884 | 0.0 | 91.94 Neigh | 0.98317 | 0.98317 | 0.98317 | 0.0 | 2.84 Comm | 0.50253 | 0.50253 | 0.50253 | 0.0 | 1.45 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 1.306 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1537785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537785 -409.32943 -409.32943 323.72488 -337.16996 -276.76554 1585.1102 -409.32943 0 1537800 -409.33518 -409.33518 44.465354 44.635695 -165.38276 254.14313 -409.33518 0 1537900 -409.33642 -409.33642 -4.0820016 -2.9477339 -9.0143536 -0.28391721 -409.33642 0 1538000 -409.33644 -409.33644 0.10866059 1.2001528 -0.94520628 0.071035302 -409.33644 0 1538100 -409.33644 -409.33644 0.26467129 0.54962508 -0.022199353 0.26658814 -409.33644 0 1538200 -409.33644 -409.33644 -0.0038096423 -0.033204 0.035018053 -0.01324298 -409.33644 0 1538300 -409.33644 -409.33644 -1.4427294e-05 5.0368603e-05 -4.9289662e-06 -8.8721518e-05 -409.33644 0 1538400 -409.33644 -409.33644 -7.0846014e-07 9.8316533e-08 -6.79765e-07 -1.543932e-06 -409.33644 0 1538500 -409.33644 -409.33644 4.2319449e-07 -1.3152581e-07 5.1611275e-07 8.8499654e-07 -409.33644 0 1538600 -409.33644 -409.33644 1.2052214e-08 3.8685419e-08 -2.0289217e-08 1.7760438e-08 -409.33644 0 1538611 -409.33644 -409.33644 1.7775663e-08 -3.6037795e-09 1.52096e-09 5.5409807e-08 -409.33644 0 Loop time of 38.2707 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 = -409.329434648 -409.336438885 -409.336438885 Force two-norm initial, final = 1.46644 4.79424e-11 Force max component initial, final = 1.34791 4.7107e-11 Final line search alpha, max atom move = 1 4.7107e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.335 | 35.335 | 35.335 | 0.0 | 92.33 Neigh | 0.88444 | 0.88444 | 0.88444 | 0.0 | 2.31 Comm | 0.6442 | 0.6442 | 0.6442 | 0.0 | 1.68 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0022323 | 0.0022323 | 0.0022323 | 0.0 | 0.01 Other | | 1.404 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538611 -409.15556 -409.15556 341.3026 -453.87224 -216.6542 1694.4342 -409.15556 0 1538700 -409.16329 -409.16329 17.962189 -49.892477 52.493645 51.285398 -409.16329 0 1538800 -409.16332 -409.16332 5.8307545 7.1232477 3.7820246 6.5869913 -409.16332 0 1538900 -409.16332 -409.16332 2.3868126 7.6485778 0.24651568 -0.73465556 -409.16332 0 1539000 -409.16332 -409.16332 0.0030164351 -0.020057637 0.011870842 0.017236101 -409.16332 0 1539032 -409.16332 -409.16332 0.042326534 0.13096172 -0.055714522 0.051732402 -409.16332 0 Loop time of 19.9696 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.155558974 -409.163319698 -409.163319698 Force two-norm initial, final = 1.57502 0.000129256 Force max component initial, final = 1.44125 0.000111453 Final line search alpha, max atom move = 1 0.000111453 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 90.84 Neigh | 0.7477 | 0.7477 | 0.7477 | 0.0 | 3.74 Comm | 0.25517 | 0.25517 | 0.25517 | 0.0 | 1.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.824 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1539032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539032 -408.98292 -408.98292 345.10555 -521.59975 -164.27642 1721.1928 -408.98292 0 1539100 -408.99054 -408.99054 18.710718 -10.091684 -51.481597 117.70543 -408.99054 0 1539200 -408.99067 -408.99067 -0.56100788 0.094011939 -0.049244435 -1.7277911 -408.99067 0 1539300 -408.99067 -408.99067 -0.58453523 -0.35525117 -0.90719244 -0.49116208 -408.99067 0 1539400 -408.99067 -408.99067 0.030445627 0.051770343 0.076272836 -0.036706297 -408.99067 0 1539500 -408.99067 -408.99067 -0.00014036925 -0.0032418136 0.0025772258 0.00024348006 -408.99067 0 1539600 -408.99067 -408.99067 -0.00019987893 -0.0002940953 2.8568935e-05 -0.00033411042 -408.99067 0 1539699 -408.99067 -408.99067 3.9086935e-07 3.851327e-06 -4.0881758e-06 1.4094569e-06 -408.99067 0 Loop time of 31.0938 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 = -408.982921837 -408.990669638 -408.990669638 Force two-norm initial, final = 1.6072 5.22991e-09 Force max component initial, final = 1.46444 3.47921e-09 Final line search alpha, max atom move = 1 3.47921e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.521 | 28.521 | 28.521 | 0.0 | 91.73 Neigh | 0.86271 | 0.86271 | 0.86271 | 0.0 | 2.77 Comm | 0.39945 | 0.39945 | 0.39945 | 0.0 | 1.28 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.00 Other | | 1.308 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539699 -408.81907 -408.81907 330.97688 -548.03731 -122.06608 1663.034 -408.81907 0 1539700 -408.81965 -408.81965 -235.11751 -268.07051 -146.59036 -290.69166 -408.81965 0 1539800 -408.8261 -408.8261 -4.5752625 -6.8427284 -6.6755794 -0.20747984 -408.8261 0 1539900 -408.82612 -408.82612 -0.61506524 -2.6260969 2.757949 -1.9770478 -408.82612 0 1540000 -408.82612 -408.82612 0.20124484 -0.32373192 0.47994447 0.44752196 -408.82612 0 1540087 -408.82612 -408.82612 -0.0043431093 0.0019109065 0.0017899271 -0.016730162 -408.82612 0 Loop time of 18.5849 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 = -408.819073921 -408.826123983 -408.826123983 Force two-norm initial, final = 1.56039 2.43761e-05 Force max component initial, final = 1.41538 1.42362e-05 Final line search alpha, max atom move = 1 1.42362e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.841 | 16.841 | 16.841 | 0.0 | 90.62 Neigh | 0.87412 | 0.87412 | 0.87412 | 0.0 | 4.70 Comm | 0.22916 | 0.22916 | 0.22916 | 0.0 | 1.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021312 | 0.021312 | 0.021312 | 0.0 | 0.11 Other | | 0.6192 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 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 : 1540087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540087 -408.66983 -408.66983 305.32402 -533.62997 -87.196689 1536.7987 -408.66983 0 1540100 -408.67474 -408.67474 38.744038 138.40556 2.8798504 -25.0533 -408.67474 0 1540200 -408.67571 -408.67571 30.909424 21.489143 51.442536 19.796594 -408.67571 0 1540300 -408.67573 -408.67573 0.91593131 -1.124289 -1.1288565 5.0009394 -408.67573 0 1540400 -408.67573 -408.67573 0.14145173 0.20852039 -1.3484412 1.564276 -408.67573 0 1540500 -408.67573 -408.67573 0.084297309 0.16134322 0.09824547 -0.0066967635 -408.67573 0 1540600 -408.67573 -408.67573 0.013907969 0.0051858328 0.0097473197 0.026790754 -408.67573 0 1540700 -408.67573 -408.67573 0.0016205482 0.0050361689 -0.00029368712 0.00011916291 -408.67573 0 1540800 -408.67573 -408.67573 1.2916558e-06 -1.1700323e-05 -1.1962105e-05 2.7537395e-05 -408.67573 0 1540900 -408.67573 -408.67573 -8.5803222e-08 -1.6784104e-07 -1.7152065e-07 8.1952024e-08 -408.67573 0 1540994 -408.67573 -408.67573 -8.5194798e-09 1.4575988e-08 -7.0330191e-09 -3.3101408e-08 -408.67573 0 Loop time of 42.4148 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 = -408.669828506 -408.675729105 -408.675729105 Force two-norm initial, final = 1.44708 3.2342e-11 Force max component initial, final = 1.30833 2.81761e-11 Final line search alpha, max atom move = 1 2.81761e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.096 | 39.096 | 39.096 | 0.0 | 92.17 Neigh | 1.195 | 1.195 | 1.195 | 0.0 | 2.82 Comm | 0.72801 | 0.72801 | 0.72801 | 0.0 | 1.72 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.05 Other | | 1.372 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71414 ave 71414 max 71414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71414 Ave neighs/atom = 615.638 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 : 1540994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540994 -408.53953 -408.53953 266.51128 -492.14391 -62.882088 1354.5599 -408.53953 0 1541000 -408.5426 -408.5426 7.5378817 -47.199212 72.6211 -2.8082427 -408.5426 0 1541100 -408.54405 -408.54405 24.89379 26.282575 50.909392 -2.5105974 -408.54405 0 1541200 -408.54405 -408.54405 0.26717038 1.9331348 0.96052911 -2.0921527 -408.54405 0 1541300 -408.54405 -408.54405 -0.021101192 -0.054995352 -0.025292212 0.016983987 -408.54405 0 1541400 -408.54405 -408.54405 -8.8769017e-06 0.0019543282 0.0016501826 -0.0036311415 -408.54405 0 1541500 -408.54405 -408.54405 -6.5398007e-07 -4.5916744e-06 2.1140998e-06 5.1563432e-07 -408.54405 0 1541535 -408.54405 -408.54405 -1.0814995e-07 1.672968e-08 -4.1385476e-07 7.2675228e-08 -408.54405 0 Loop time of 25.327 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 = -408.539528085 -408.544052417 -408.544052417 Force two-norm initial, final = 1.28052 4.46384e-10 Force max component initial, final = 1.15351 3.52493e-10 Final line search alpha, max atom move = 1 3.52493e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.294 | 23.294 | 23.294 | 0.0 | 91.97 Neigh | 0.72166 | 0.72166 | 0.72166 | 0.0 | 2.85 Comm | 0.39912 | 0.39912 | 0.39912 | 0.0 | 1.58 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.01 Other | | 0.9104 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 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 : 1541535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541535 -408.43125 -408.43125 221.72234 -425.00095 -43.855674 1134.0236 -408.43125 0 1541600 -408.43432 -408.43432 -2.1354792 65.026117 -149.97159 78.539032 -408.43432 0 1541700 -408.43439 -408.43439 -0.85769928 -5.0002386 -4.2713467 6.6984875 -408.43439 0 1541800 -408.43439 -408.43439 -0.85904435 -1.0146762 -0.25326419 -1.3091926 -408.43439 0 1541900 -408.43439 -408.43439 0.034883576 0.15628708 -0.027006594 -0.024629759 -408.43439 0 1542000 -408.43439 -408.43439 0.011386201 0.010903341 0.011052101 0.012203162 -408.43439 0 1542100 -408.43439 -408.43439 0.00051935688 0.00052245908 0.00084505467 0.00019055687 -408.43439 0 1542200 -408.43439 -408.43439 2.3535445e-05 5.4383758e-05 -1.3407587e-05 2.9630164e-05 -408.43439 0 1542281 -408.43439 -408.43439 -1.128267e-06 -4.991034e-05 4.6931233e-05 -4.0569293e-07 -408.43439 0 Loop time of 34.9152 on 1 procs for 746 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 = -408.431247929 -408.434391994 -408.434391994 Force two-norm initial, final = 1.07516 5.87296e-08 Force max component initial, final = 0.965951 4.2529e-08 Final line search alpha, max atom move = 1 4.2529e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.516 | 32.516 | 32.516 | 0.0 | 93.13 Neigh | 0.68596 | 0.68596 | 0.68596 | 0.0 | 1.96 Comm | 0.40417 | 0.40417 | 0.40417 | 0.0 | 1.16 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.01 Other | | 1.306 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 56 Dangerous builds = 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 : 1542281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542281 -408.34712 -408.34712 173.25907 -338.182 -28.751877 886.71109 -408.34712 0 1542300 -408.34879 -408.34879 54.58492 126.88113 61.820193 -24.946566 -408.34879 0 1542400 -408.34902 -408.34902 -1.1344284 -2.6069069 -1.4975286 0.70115025 -408.34902 0 1542500 -408.34902 -408.34902 0.24370971 -1.5796364 3.0894918 -0.77872633 -408.34902 0 1542600 -408.34902 -408.34902 -0.12747743 -0.33250073 0.15879112 -0.2087227 -408.34902 0 1542700 -408.34902 -408.34902 -0.34134139 -0.4104664 -0.40917411 -0.20438366 -408.34902 0 1542800 -408.34902 -408.34902 0.040051884 0.01711247 -0.025019006 0.12806219 -408.34902 0 1542900 -408.34902 -408.34902 0.018945989 0.0306948 0.00031680903 0.025826357 -408.34902 0 1542950 -408.34902 -408.34902 0.012816698 0.01863705 0.021621988 -0.0018089437 -408.34902 0 Loop time of 30.9873 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 = -408.347115742 -408.349024979 -408.349024979 Force two-norm initial, final = 0.842043 2.75068e-05 Force max component initial, final = 0.755455 1.84236e-05 Final line search alpha, max atom move = 1 1.84236e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.012 | 29.012 | 29.012 | 0.0 | 93.62 Neigh | 0.47482 | 0.47482 | 0.47482 | 0.0 | 1.53 Comm | 0.41436 | 0.41436 | 0.41436 | 0.0 | 1.34 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.01 Other | | 1.084 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542950 -408.28851 -408.28851 123.43469 -234.91202 -16.935607 622.15171 -408.28851 0 1543000 -408.28942 -408.28942 -2.8818641 17.155942 -3.5538069 -22.247728 -408.28942 0 1543100 -408.28944 -408.28944 -1.7681238 -2.1645471 -1.5343794 -1.605445 -408.28944 0 1543200 -408.28945 -408.28945 -2.2940792 -2.25584 -3.3173405 -1.3090569 -408.28945 0 1543300 -408.28945 -408.28945 -0.40830116 -0.61984517 -0.54487741 -0.060180909 -408.28945 0 1543400 -408.28945 -408.28945 0.021055947 0.0094562077 0.052463853 0.0012477802 -408.28945 0 1543500 -408.28945 -408.28945 0.0013542476 -0.0001328755 0.0036369294 0.0005586888 -408.28945 0 1543600 -408.28945 -408.28945 0.00025217764 -0.0024617267 0.00096267739 0.0022555822 -408.28945 0 1543657 -408.28945 -408.28945 -0.00036583515 -0.0002692487 -0.00034236081 -0.00048589593 -408.28945 0 Loop time of 32.3567 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 = -408.288506507 -408.289445614 -408.289445614 Force two-norm initial, final = 0.589918 5.57245e-07 Force max component initial, final = 0.530148 4.14024e-07 Final line search alpha, max atom move = 1 4.14024e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.454 | 30.454 | 30.454 | 0.0 | 94.12 Neigh | 0.25593 | 0.25593 | 0.25593 | 0.0 | 0.79 Comm | 0.45994 | 0.45994 | 0.45994 | 0.0 | 1.42 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.018425 | 0.018425 | 0.018425 | 0.0 | 0.06 Other | | 1.168 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 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 : 1543657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543657 -408.2563 -408.2563 63.501538 -135.03121 -11.128088 336.66391 -408.2563 0 1543700 -408.25658 -408.25658 -0.53945743 -14.975096 36.321838 -22.965115 -408.25658 0 1543800 -408.25659 -408.25659 0.55763188 1.0230973 -0.034581652 0.68437999 -408.25659 0 1543900 -408.25659 -408.25659 -0.52741545 -1.4673538 0.40386306 -0.51875558 -408.25659 0 1544000 -408.25659 -408.25659 0.090950897 -0.82874725 0.77843473 0.32316522 -408.25659 0 1544100 -408.25659 -408.25659 -0.00083680488 0.097186022 0.054029569 -0.15372601 -408.25659 0 1544200 -408.25659 -408.25659 0.00067014757 0.0016948271 -4.2103029e-06 0.00031982591 -408.25659 0 1544300 -408.25659 -408.25659 -0.0002897016 0.000464103 -0.0010276633 -0.00030554447 -408.25659 0 1544400 -408.25659 -408.25659 -1.9623605e-07 4.5798213e-06 -4.1951644e-06 -9.7336509e-07 -408.25659 0 1544500 -408.25659 -408.25659 -1.2684531e-08 -2.5209643e-08 -1.0589707e-08 -2.254243e-09 -408.25659 0 1544519 -408.25659 -408.25659 3.9928964e-09 2.6117029e-09 4.0262694e-09 5.3407169e-09 -408.25659 0 Loop time of 39.656 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 = -408.256298752 -408.256590449 -408.256590449 Force two-norm initial, final = 0.322414 8.88347e-12 Force max component initial, final = 0.286914 4.55138e-12 Final line search alpha, max atom move = 1 4.55138e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.091 | 37.091 | 37.091 | 0.0 | 93.53 Neigh | 0.42541 | 0.42541 | 0.42541 | 0.0 | 1.07 Comm | 0.4702 | 0.4702 | 0.4702 | 0.0 | 1.19 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.06 Other | | 1.646 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 36 Dangerous builds = 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 : 1544519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544519 -408.2509 -408.2509 12.282064 -20.304947 -2.4110478 59.562188 -408.2509 0 1544600 -408.25092 -408.25092 -1.8480347 -6.7795087 2.1628358 -0.92743114 -408.25092 0 1544700 -408.25092 -408.25092 0.48336655 0.35174548 0.69864671 0.39970745 -408.25092 0 1544800 -408.25092 -408.25092 0.083846638 0.038835265 0.066116097 0.14658855 -408.25092 0 1544900 -408.25092 -408.25092 -0.0099263149 0.013601317 -0.064652552 0.021272291 -408.25092 0 1544953 -408.25092 -408.25092 0.060537308 0.077153783 0.06209174 0.042366401 -408.25092 0 Loop time of 19.8391 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 = -408.250895059 -408.250918318 -408.250918318 Force two-norm initial, final = 0.0595131 9.49818e-05 Force max component initial, final = 0.0507637 6.5758e-05 Final line search alpha, max atom move = 1 6.5758e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.647 | 18.647 | 18.647 | 0.0 | 93.99 Neigh | 0.11773 | 0.11773 | 0.11773 | 0.0 | 0.59 Comm | 0.2795 | 0.2795 | 0.2795 | 0.0 | 1.41 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.01 Other | | 0.7928 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71278 ave 71278 max 71278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71278 Ave neighs/atom = 614.466 Neighbor list builds = 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 : 1544953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544953 -408.27239 -408.27239 -41.105674 89.048489 5.7863855 -218.1519 -408.27239 0 1545000 -408.27251 -408.27251 -17.146691 0.62586175 -9.6284112 -42.437524 -408.27251 0 1545100 -408.27252 -408.27252 0.57888769 3.8552135 -4.6147246 2.4961741 -408.27252 0 1545200 -408.27252 -408.27252 0.49101036 1.7153666 -0.11829386 -0.12404162 -408.27252 0 1545300 -408.27252 -408.27252 0.12980614 0.23809689 -0.59161853 0.74294005 -408.27252 0 1545400 -408.27252 -408.27252 0.035595949 0.033254755 0.05028351 0.023249582 -408.27252 0 1545412 -408.27252 -408.27252 0.0034713744 0.0026738607 0.0078551004 -0.00011483775 -408.27252 0 Loop time of 21.2069 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 = -408.272385773 -408.272518676 -408.272518676 Force two-norm initial, final = 0.209918 1.81969e-05 Force max component initial, final = 0.185929 6.69464e-06 Final line search alpha, max atom move = 1 6.69464e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.852 | 19.852 | 19.852 | 0.0 | 93.61 Neigh | 0.34849 | 0.34849 | 0.34849 | 0.0 | 1.64 Comm | 0.25629 | 0.25629 | 0.25629 | 0.0 | 1.21 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.01 Other | | 0.7481 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71262 ave 71262 max 71262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71262 Ave neighs/atom = 614.328 Neighbor list builds = 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 : 1545412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545412 -408.32047 -408.32047 -96.450295 192.55326 12.182613 -494.08676 -408.32047 0 1545500 -408.32107 -408.32107 3.8085868 1.1718299 5.5891384 4.6647922 -408.32107 0 1545600 -408.32108 -408.32108 -1.0130382 -1.0884142 -0.25951427 -1.691186 -408.32108 0 1545700 -408.32108 -408.32108 -1.420193 -1.6471093 -1.0493017 -1.5641682 -408.32108 0 1545800 -408.32108 -408.32108 -0.056234043 0.075923012 -0.061261759 -0.18336338 -408.32108 0 1545900 -408.32108 -408.32108 -0.092921454 0.27934829 -0.17270808 -0.38540458 -408.32108 0 1546000 -408.32108 -408.32108 -0.15143003 -0.11727099 -0.2871006 -0.049918488 -408.32108 0 1546100 -408.32108 -408.32108 -0.0051688409 -0.025242217 -0.044269528 0.054005222 -408.32108 0 1546195 -408.32108 -408.32108 -0.0005954928 -0.0021912722 0.0028390194 -0.0024342256 -408.32108 0 Loop time of 35.9583 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.320465242 -408.321081521 -408.321081521 Force two-norm initial, final = 0.470361 4.60777e-06 Force max component initial, final = 0.421088 2.4194e-06 Final line search alpha, max atom move = 1 2.4194e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.661 | 33.661 | 33.661 | 0.0 | 93.61 Neigh | 0.46995 | 0.46995 | 0.46995 | 0.0 | 1.31 Comm | 0.46535 | 0.46535 | 0.46535 | 0.0 | 1.29 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0023427 | 0.0023427 | 0.0023427 | 0.0 | 0.01 Other | | 1.359 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71286 ave 71286 max 71286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71286 Ave neighs/atom = 614.534 Neighbor list builds = 40 Dangerous builds = 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 : 1546195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546195 -408.39445 -408.39445 -148.52865 286.13748 21.883083 -753.60651 -408.39445 0 1546200 -408.3954 -408.3954 -43.925069 90.945764 -122.94904 -99.771927 -408.3954 0 1546300 -408.39586 -408.39586 2.3173827 0.3697329 11.653101 -5.0706856 -408.39586 0 1546400 -408.39588 -408.39588 1.304655 1.9457305 0.45335527 1.5148792 -408.39588 0 1546500 -408.39588 -408.39588 -0.12899124 -0.020312875 0.13452747 -0.50118833 -408.39588 0 1546600 -408.39588 -408.39588 0.04796858 -0.027270737 0.081977294 0.089199181 -408.39588 0 1546700 -408.39588 -408.39588 0.00025813411 -0.00019896049 0.00040807287 0.00056528995 -408.39588 0 1546800 -408.39588 -408.39588 0.00038447815 0.00044729891 -0.00030109994 0.0010072355 -408.39588 0 1546900 -408.39588 -408.39588 7.0802886e-07 7.4764911e-07 -4.6944085e-07 1.8458783e-06 -408.39588 0 1547000 -408.39588 -408.39588 -3.9812899e-09 -1.5984063e-08 3.0307201e-09 1.0094733e-09 -408.39588 0 1547100 -408.39588 -408.39588 -5.3877015e-09 3.3880584e-10 -1.2401413e-08 -4.1004976e-09 -408.39588 0 1547141 -408.39588 -408.39588 -3.1273352e-09 -3.9926696e-09 -2.1851944e-09 -3.2041417e-09 -408.39588 0 Loop time of 43.8046 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 = -408.394448048 -408.395881068 -408.395881068 Force two-norm initial, final = 0.714927 7.65588e-12 Force max component initial, final = 0.642202 3.40157e-12 Final line search alpha, max atom move = 1 3.40157e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.547 | 40.547 | 40.547 | 0.0 | 92.56 Neigh | 0.88326 | 0.88326 | 0.88326 | 0.0 | 2.02 Comm | 0.65074 | 0.65074 | 0.65074 | 0.0 | 1.49 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.0028276 | 0.0028276 | 0.0028276 | 0.0 | 0.01 Other | | 1.721 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71294 ave 71294 max 71294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71294 Ave neighs/atom = 614.603 Neighbor list builds = 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 : 1547141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547141 -408.49318 -408.49318 -193.48001 374.06555 34.769766 -989.27536 -408.49318 0 1547200 -408.49561 -408.49561 -32.163841 -14.386471 -23.698592 -58.40646 -408.49561 0 1547300 -408.4957 -408.4957 -1.2268614 -3.6577988 10.434068 -10.456853 -408.4957 0 1547400 -408.4957 -408.4957 0.05631039 -0.3103358 0.48332301 -0.0040560382 -408.4957 0 1547500 -408.4957 -408.4957 -0.064328952 0.029369341 -0.16634886 -0.056007334 -408.4957 0 1547600 -408.4957 -408.4957 1.3349433e-05 -0.00016497805 0.00014858123 5.644512e-05 -408.4957 0 1547700 -408.4957 -408.4957 2.8063319e-06 1.6140071e-06 -8.0389625e-07 7.6088849e-06 -408.4957 0 1547800 -408.4957 -408.4957 -4.7229983e-09 -1.1327016e-08 1.2800291e-09 -4.1220076e-09 -408.4957 0 1547890 -408.4957 -408.4957 6.71392e-09 1.1808973e-08 7.862692e-11 8.2541604e-09 -408.4957 0 Loop time of 34.5824 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 = -408.493183707 -408.495701392 -408.495701392 Force two-norm initial, final = 0.938403 1.32341e-11 Force max component initial, final = 0.842904 1.00583e-11 Final line search alpha, max atom move = 1 1.00583e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.246 | 32.246 | 32.246 | 0.0 | 93.24 Neigh | 0.62894 | 0.62894 | 0.62894 | 0.0 | 1.82 Comm | 0.40684 | 0.40684 | 0.40684 | 0.0 | 1.18 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021234 | 0.0021234 | 0.0021234 | 0.0 | 0.01 Other | | 1.298 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 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 : 1547890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547890 -408.61484 -408.61484 -237.64764 438.37697 51.276084 -1202.596 -408.61484 0 1547900 -408.6176 -408.6176 138.21623 352.79091 -274.25103 336.10881 -408.6176 0 1548000 -408.61861 -408.61861 -25.951647 -28.344794 -10.307931 -39.202217 -408.61861 0 1548100 -408.61862 -408.61862 -0.5713427 -0.46533466 -0.19162026 -1.0570732 -408.61862 0 1548200 -408.61862 -408.61862 -1.4832874 0.12938035 -2.5722412 -2.0070013 -408.61862 0 1548300 -408.61862 -408.61862 0.00035977698 -0.10804359 0.040694939 0.068427982 -408.61862 0 1548400 -408.61862 -408.61862 -0.004626463 -0.0028898035 -0.0021303482 -0.0088592374 -408.61862 0 1548500 -408.61862 -408.61862 0.0052769334 0.0058018941 0.001919839 0.0081090671 -408.61862 0 1548600 -408.61862 -408.61862 -9.1769783e-09 -0.00010709349 -3.8546123e-05 0.00014561208 -408.61862 0 1548628 -408.61862 -408.61862 -8.5114995e-08 3.1349863e-06 3.2186202e-06 -6.6089515e-06 -408.61862 0 Loop time of 34.4881 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 = -408.614842516 -408.6186239 -408.6186239 Force two-norm initial, final = 1.13643 3.62828e-08 Force max component initial, final = 1.02446 8.25879e-09 Final line search alpha, max atom move = 1 8.25879e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.566 | 31.566 | 31.566 | 0.0 | 91.53 Neigh | 0.94405 | 0.94405 | 0.94405 | 0.0 | 2.74 Comm | 0.47941 | 0.47941 | 0.47941 | 0.0 | 1.39 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0024133 | 0.0024133 | 0.0024133 | 0.0 | 0.01 Other | | 1.495 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71410 ave 71410 max 71410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71410 Ave neighs/atom = 615.603 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 : 1548628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548628 -408.75673 -408.75673 -276.42927 480.98745 71.4432 -1381.7185 -408.75673 0 1548700 -408.76164 -408.76164 -11.809864 29.487658 -70.093971 5.1767197 -408.76164 0 1548800 -408.76182 -408.76182 0.099931765 -0.88169969 -0.18589253 1.3673875 -408.76182 0 1548900 -408.76182 -408.76182 -0.51944581 -0.26408959 -1.5213553 0.2271074 -408.76182 0 1549000 -408.76182 -408.76182 -0.015919988 0.045443609 -0.085444982 -0.0077585919 -408.76182 0 1549100 -408.76182 -408.76182 -0.021540852 -0.022773289 -0.029532691 -0.012316576 -408.76182 0 1549200 -408.76182 -408.76182 -0.003310151 -0.0046159665 -0.0026279027 -0.0026865839 -408.76182 0 1549212 -408.76182 -408.76182 0.00045081867 0.00086137323 0.0016642462 -0.0011731634 -408.76182 0 Loop time of 27.8216 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 = -408.756728052 -408.761823833 -408.761823833 Force two-norm initial, final = 1.3001 2.08459e-06 Force max component initial, final = 1.17677 1.4171e-06 Final line search alpha, max atom move = 1 1.4171e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.172 | 25.172 | 25.172 | 0.0 | 90.48 Neigh | 1.1911 | 1.1911 | 1.1911 | 0.0 | 4.28 Comm | 0.49887 | 0.49887 | 0.49887 | 0.0 | 1.79 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.01 Other | | 0.9575 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 1549212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549212 -408.91501 -408.91501 -302.23033 505.53859 100.11453 -1512.3441 -408.91501 0 1549300 -408.92109 -408.92109 5.3414381 -5.0829615 43.856067 -22.748791 -408.92109 0 1549400 -408.92128 -408.92128 9.7917778 20.699696 9.8134774 -1.1378399 -408.92128 0 1549500 -408.92128 -408.92128 -5.4291009 -0.78826078 -5.6907343 -9.8083075 -408.92128 0 1549600 -408.92128 -408.92128 0.0056810222 -0.035215106 -0.018791556 0.07104973 -408.92128 0 1549700 -408.92128 -408.92128 0.00045912271 0.0036225275 0.0027616286 -0.005006788 -408.92128 0 1549800 -408.92128 -408.92128 1.7094021e-06 1.099085e-05 -1.004866e-05 4.1860158e-06 -408.92128 0 1549900 -408.92128 -408.92128 -2.0348338e-08 -3.8903935e-07 9.050745e-08 2.3748688e-07 -408.92128 0 1550000 -408.92128 -408.92128 3.9033361e-09 -3.4664437e-10 -1.1361751e-08 2.3418403e-08 -408.92128 0 1550041 -408.92128 -408.92128 -2.6254441e-09 -9.7504335e-09 -4.3701529e-09 6.244254e-09 -408.92128 0 Loop time of 38.8083 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 = -408.915010429 -408.921281812 -408.921281812 Force two-norm initial, final = 1.41908 1.0682e-11 Force max component initial, final = 1.28766 8.29747e-12 Final line search alpha, max atom move = 1 8.29747e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.602 | 35.602 | 35.602 | 0.0 | 91.74 Neigh | 1.1461 | 1.1461 | 1.1461 | 0.0 | 2.95 Comm | 0.56317 | 0.56317 | 0.56317 | 0.0 | 1.45 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.039163 | 0.039163 | 0.039163 | 0.0 | 0.10 Other | | 1.457 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71478 ave 71478 max 71478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71478 Ave neighs/atom = 616.19 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 : 1550041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550041 -409.08446 -409.08446 -316.57441 498.03808 136.45097 -1584.2123 -409.08446 0 1550100 -409.09123 -409.09123 -25.515683 5.0304336 -67.059348 -14.518133 -409.09123 0 1550200 -409.09155 -409.09155 4.1098012 14.640802 3.3715032 -5.6829013 -409.09155 0 1550300 -409.09156 -409.09156 0.49400596 -0.56943015 0.6314758 1.4199722 -409.09156 0 1550400 -409.09156 -409.09156 -1.5764537 -1.065806 -0.066542846 -3.5970124 -409.09156 0 1550500 -409.09156 -409.09156 -0.012282885 -0.022169797 0.0011376785 -0.015816536 -409.09156 0 1550600 -409.09156 -409.09156 -0.0012174555 0.0057209162 -0.0057300264 -0.0036432563 -409.09156 0 1550602 -409.09156 -409.09156 -0.0010604901 -0.0014810898 -0.00020007267 -0.0015003079 -409.09156 0 Loop time of 26.5986 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.084455998 -409.091559595 -409.091559595 Force two-norm initial, final = 1.48143 2.38922e-06 Force max component initial, final = 1.34846 1.27729e-06 Final line search alpha, max atom move = 1 1.27729e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.225 | 24.225 | 24.225 | 0.0 | 91.08 Neigh | 1.07 | 1.07 | 1.07 | 0.0 | 4.02 Comm | 0.43345 | 0.43345 | 0.43345 | 0.0 | 1.63 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0016618 | 0.0016618 | 0.0016618 | 0.0 | 0.01 Other | | 0.8682 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1550602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550602 -409.25827 -409.25827 -320.21248 451.92371 180.72384 -1593.285 -409.25827 0 1550700 -409.26555 -409.26555 -1.6818506 24.181189 -55.265384 26.038644 -409.26555 0 1550800 -409.26567 -409.26567 -0.18513706 0.035865525 0.14913119 -0.74040789 -409.26567 0 1550900 -409.26567 -409.26567 0.57912877 0.72742045 -0.16327866 1.1732445 -409.26567 0 1551000 -409.26567 -409.26567 0.15263678 0.18556159 0.25186886 0.020479904 -409.26567 0 1551100 -409.26567 -409.26567 -0.067558436 -0.07250948 -0.088042229 -0.042123599 -409.26567 0 1551200 -409.26567 -409.26567 -6.9146965e-06 -0.003465568 -0.0025076776 0.0059525015 -409.26567 0 1551300 -409.26567 -409.26567 3.8030913e-05 2.0460196e-05 4.4459449e-06 8.9186598e-05 -409.26567 0 1551400 -409.26567 -409.26567 2.5256047e-08 8.8598334e-09 3.9584614e-08 2.7323693e-08 -409.26567 0 1551500 -409.26567 -409.26567 -1.6591941e-09 1.5788726e-09 -1.2661092e-08 6.1046372e-09 -409.26567 0 1551508 -409.26567 -409.26567 -4.6947403e-09 1.4283232e-09 -8.4052199e-09 -7.1073243e-09 -409.26567 0 Loop time of 42.258 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 = -409.25827464 -409.265670804 -409.265670804 Force two-norm initial, final = 1.48277 1.05047e-11 Force max component initial, final = 1.35577 7.15035e-12 Final line search alpha, max atom move = 1 7.15035e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.978 | 38.978 | 38.978 | 0.0 | 92.24 Neigh | 1.0983 | 1.0983 | 1.0983 | 0.0 | 2.60 Comm | 0.72938 | 0.72938 | 0.72938 | 0.0 | 1.73 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.04 Other | | 1.433 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551508 -409.42808 -409.42808 -311.99305 361.85633 232.51591 -1530.3514 -409.42808 0 1551600 -409.43505 -409.43505 -58.272251 -104.28021 -13.816606 -56.719936 -409.43505 0 1551700 -409.43508 -409.43508 -3.2797761 2.9144323 -7.564781 -5.1889797 -409.43508 0 1551800 -409.43509 -409.43509 0.2575769 2.3065053 -0.50304949 -1.0307251 -409.43509 0 1551900 -409.43509 -409.43509 -0.58431371 0.016618682 -0.60680091 -1.1627589 -409.43509 0 1552000 -409.43509 -409.43509 -0.0049754448 -0.017000357 0.026856907 -0.024782884 -409.43509 0 1552100 -409.43509 -409.43509 0.0029346799 0.0025500263 0.00069396823 0.0055600452 -409.43509 0 1552200 -409.43509 -409.43509 -0.0013985018 -0.0015573268 -0.001521121 -0.0011170577 -409.43509 0 1552300 -409.43509 -409.43509 3.4347683e-08 1.6245804e-08 5.7623412e-08 2.9173833e-08 -409.43509 0 1552367 -409.43509 -409.43509 -1.3581333e-08 -6.0798749e-09 -2.3918508e-08 -1.0745616e-08 -409.43509 0 Loop time of 39.8924 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 = -409.428083376 -409.435085959 -409.435085959 Force two-norm initial, final = 1.41633 3.05185e-11 Force max component initial, final = 1.30184 2.03412e-11 Final line search alpha, max atom move = 1 2.03412e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.891 | 36.891 | 36.891 | 0.0 | 92.48 Neigh | 1.0502 | 1.0502 | 1.0502 | 0.0 | 2.63 Comm | 0.48238 | 0.48238 | 0.48238 | 0.0 | 1.21 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.06 Other | | 1.446 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1552367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552367 -409.58435 -409.58435 -285.88282 235.42391 293.82227 -1386.8946 -409.58435 0 1552400 -409.58963 -409.58963 31.618887 36.901994 71.401283 -13.446617 -409.58963 0 1552500 -409.59017 -409.59017 -25.120718 -81.84208 -36.372253 42.852181 -409.59017 0 1552600 -409.59023 -409.59023 5.5104998 4.4541867 9.9881475 2.0891652 -409.59023 0 1552700 -409.59023 -409.59023 -0.57422194 0.033074716 -5.0814234 3.3256829 -409.59023 0 1552800 -409.59023 -409.59023 -1.27664 -1.420355 -0.41290867 -1.9966562 -409.59023 0 1552900 -409.59023 -409.59023 -0.080185264 -0.019948474 -0.1351801 -0.085427213 -409.59023 0 1553000 -409.59023 -409.59023 -0.077729779 -0.037353052 -0.18668266 -0.0091536212 -409.59023 0 1553100 -409.59023 -409.59023 0.00068089813 -0.0042755844 -0.0048230749 0.011141354 -409.59023 0 1553200 -409.59023 -409.59023 -0.00039140229 0.00017656265 -0.00022240178 -0.0011283677 -409.59023 0 1553300 -409.59023 -409.59023 0.00030466947 0.00017474435 0.00014143879 0.00059782528 -409.59023 0 1553400 -409.59023 -409.59023 -3.9669148e-05 -3.5763312e-05 -4.9668406e-05 -3.3575725e-05 -409.59023 0 1553500 -409.59023 -409.59023 4.8394475e-07 5.2580708e-07 3.7613969e-07 5.4988747e-07 -409.59023 0 1553600 -409.59023 -409.59023 -3.08276e-08 -1.1908276e-09 -6.4713473e-08 -2.6578501e-08 -409.59023 0 1553620 -409.59023 -409.59023 -6.2408639e-10 1.0451579e-09 1.3792764e-09 -4.2966935e-09 -409.59023 0 Loop time of 59.3939 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584348663 -409.590234539 -409.590234539 Force two-norm initial, final = 1.28132 4.82506e-12 Force max component initial, final = 1.17947 3.65494e-12 Final line search alpha, max atom move = 1 3.65494e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.543 | 53.543 | 53.543 | 0.0 | 90.15 Neigh | 2.7097 | 2.7097 | 2.7097 | 0.0 | 4.56 Comm | 1.0183 | 1.0183 | 1.0183 | 0.0 | 1.71 Output | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.00 Modify | 0.060078 | 0.060078 | 0.060078 | 0.0 | 0.10 Other | | 2.062 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553620 -409.7172 -409.7172 -240.35144 79.574645 360.54287 -1161.1718 -409.7172 0 1553700 -409.72135 -409.72135 -4.4000554 1.6710764 -65.61275 50.741507 -409.72135 0 1553800 -409.72143 -409.72143 1.9467269 2.0903219 1.4214664 2.3283924 -409.72143 0 1553900 -409.72144 -409.72144 3.1801383 3.8476468 3.968001 1.7247672 -409.72144 0 1554000 -409.72144 -409.72144 -0.04674629 -0.084517603 -0.0049922159 -0.050729049 -409.72144 0 1554100 -409.72144 -409.72144 -0.0017973112 -0.0019687322 -0.0020675904 -0.0013556109 -409.72144 0 1554200 -409.72144 -409.72144 0.0008931847 0.00013532445 -3.0351843e-06 0.0025472648 -409.72144 0 1554300 -409.72144 -409.72144 8.8971304e-06 0.00012127209 0.00011240492 -0.00020698561 -409.72144 0 1554400 -409.72144 -409.72144 3.1078552e-08 1.1331904e-07 -1.7017953e-07 1.5009615e-07 -409.72144 0 1554425 -409.72144 -409.72144 -1.1902052e-08 -1.8673579e-08 -1.5098046e-08 -1.9345319e-09 -409.72144 0 Loop time of 37.6571 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 = -409.717203938 -409.721436094 -409.721436094 Force two-norm initial, final = 1.08593 4.09911e-11 Force max component initial, final = 0.98727 1.58724e-11 Final line search alpha, max atom move = 1 1.58724e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.513 | 34.513 | 34.513 | 0.0 | 91.65 Neigh | 1.1459 | 1.1459 | 1.1459 | 0.0 | 3.04 Comm | 0.59362 | 0.59362 | 0.59362 | 0.0 | 1.58 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.042951 | 0.042951 | 0.042951 | 0.0 | 0.11 Other | | 1.361 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 105 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 : 1554425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554425 -409.81797 -409.81797 -182.05324 -105.27383 427.42697 -868.31287 -409.81797 0 1554500 -409.82034 -409.82034 26.727792 25.748229 35.340111 19.095037 -409.82034 0 1554600 -409.82042 -409.82042 1.6813698 3.2660725 1.1436775 0.6343595 -409.82042 0 1554700 -409.82042 -409.82042 -0.0032053893 1.2932908 -0.89859647 -0.40431055 -409.82042 0 1554800 -409.82042 -409.82042 -0.050965892 0.1770481 -0.22332514 -0.10662063 -409.82042 0 1554900 -409.82042 -409.82042 -0.13247866 -0.32403087 -0.009146722 -0.064258385 -409.82042 0 1555000 -409.82042 -409.82042 -0.002058584 -0.0045055521 -0.0015543512 -0.00011584874 -409.82042 0 1555100 -409.82042 -409.82042 0.0012452127 -0.0019677968 0.00080936594 0.004894069 -409.82042 0 1555200 -409.82042 -409.82042 0.0052575041 0.0042659688 0.0049544266 0.006552117 -409.82042 0 1555300 -409.82042 -409.82042 -0.00078814425 -0.0026825183 -0.00014218619 0.00046027175 -409.82042 0 1555400 -409.82042 -409.82042 -6.2797207e-05 -9.2932928e-05 0.0005280732 -0.00062353189 -409.82042 0 1555420 -409.82042 -409.82042 5.6627694e-05 0.00067345137 8.8126283e-07 -0.00050444955 -409.82042 0 Loop time of 45.7852 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 = -409.817973852 -409.820422175 -409.820422175 Force two-norm initial, final = 0.86354 7.76311e-07 Force max component initial, final = 0.738124 5.72409e-07 Final line search alpha, max atom move = 1 5.72409e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.644 | 42.644 | 42.644 | 0.0 | 93.14 Neigh | 0.82599 | 0.82599 | 0.82599 | 0.0 | 1.80 Comm | 0.57544 | 0.57544 | 0.57544 | 0.0 | 1.26 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.043168 | 0.043168 | 0.043168 | 0.0 | 0.09 Other | | 1.696 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 1555420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555420 -409.88101 -409.88101 -113.70231 -293.50463 487.02498 -534.62729 -409.88101 0 1555500 -409.882 -409.882 8.5425708 0.87171867 12.836353 11.919641 -409.882 0 1555600 -409.88202 -409.88202 1.4559595 3.5143226 -0.83307231 1.6866281 -409.88202 0 1555700 -409.88202 -409.88202 0.27570145 0.013491622 0.66606862 0.14754411 -409.88202 0 1555800 -409.88202 -409.88202 -0.0097822285 -0.008543388 -0.010535423 -0.010267874 -409.88202 0 1555865 -409.88202 -409.88202 2.9647143e-05 -0.00033955765 0.00019693841 0.00023156066 -409.88202 0 Loop time of 20.8278 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 = -409.881006338 -409.882020477 -409.882020477 Force two-norm initial, final = 0.681289 3.98705e-07 Force max component initial, final = 0.454403 2.88621e-07 Final line search alpha, max atom move = 1 2.88621e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 91.88 Neigh | 0.58699 | 0.58699 | 0.58699 | 0.0 | 2.82 Comm | 0.35804 | 0.35804 | 0.35804 | 0.0 | 1.72 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.7458 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71630 ave 71630 max 71630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71630 Ave neighs/atom = 617.5 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555865 -409.90504 -409.90504 -47.265404 -466.37114 529.80334 -205.22841 -409.90504 0 1555900 -409.90529 -409.90529 -38.898922 -38.044946 -25.330046 -53.321775 -409.90529 0 1556000 -409.90531 -409.90531 7.1501845 9.2380737 3.1796292 9.0328507 -409.90531 0 1556100 -409.90531 -409.90531 0.063196602 0.16855044 -0.42084961 0.44188897 -409.90531 0 1556200 -409.90531 -409.90531 0.12568081 0.26201031 -0.0043548345 0.11938696 -409.90531 0 1556300 -409.90531 -409.90531 0.00057907799 -0.001664178 0.0034746314 -7.3219379e-05 -409.90531 0 1556382 -409.90531 -409.90531 2.2897927e-06 3.9321001e-05 -3.2341163e-05 -1.1045937e-07 -409.90531 0 Loop time of 23.8073 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 = -409.905036062 -409.905307783 -409.905307783 Force two-norm initial, final = 0.627895 4.3516e-08 Force max component initial, final = 0.450264 3.34249e-08 Final line search alpha, max atom move = 1 3.34249e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.059 | 22.059 | 22.059 | 0.0 | 92.66 Neigh | 0.38079 | 0.38079 | 0.38079 | 0.0 | 1.60 Comm | 0.42795 | 0.42795 | 0.42795 | 0.0 | 1.80 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.01 Other | | 0.9378 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556382 -409.89365 -409.89365 22.213409 -597.40953 555.13507 108.91469 -409.89365 0 1556400 -409.89385 -409.89385 -3.8239202 -1.1994674 -6.1283855 -4.1439078 -409.89385 0 1556500 -409.89386 -409.89386 -0.50269335 -0.12378652 -1.0169818 -0.36731174 -409.89386 0 1556600 -409.89386 -409.89386 -0.046284154 0.28731758 0.20075004 -0.62692009 -409.89386 0 1556700 -409.89386 -409.89386 0.010848848 0.11822224 -0.11918097 0.033505271 -409.89386 0 1556800 -409.89386 -409.89386 0.011922964 0.014223502 0.010891025 0.010654363 -409.89386 0 1556900 -409.89386 -409.89386 3.1870698e-05 7.1768143e-06 3.5222735e-05 5.3212546e-05 -409.89386 0 1557000 -409.89386 -409.89386 1.5327644e-07 -2.5395436e-06 3.3294092e-06 -3.3003633e-07 -409.89386 0 1557100 -409.89386 -409.89386 5.126265e-08 2.1090299e-07 7.8823606e-08 -1.3593864e-07 -409.89386 0 1557200 -409.89386 -409.89386 -3.8727709e-09 -1.2220899e-08 3.8528618e-09 -3.2502751e-09 -409.89386 0 1557225 -409.89386 -409.89386 1.4117027e-09 1.9676001e-09 2.9258964e-09 -6.5838845e-10 -409.89386 0 Loop time of 38.1071 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 = -409.893651 -409.893863231 -409.893863231 Force two-norm initial, final = 0.700253 3.71919e-12 Force max component initial, final = 0.507702 2.48582e-12 Final line search alpha, max atom move = 1 2.48582e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.017 | 36.017 | 36.017 | 0.0 | 94.51 Neigh | 0.097432 | 0.097432 | 0.097432 | 0.0 | 0.26 Comm | 0.52362 | 0.52362 | 0.52362 | 0.0 | 1.37 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 1.467 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 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 : 1557225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557225 -409.85423 -409.85423 73.569835 -686.23394 554.629 352.31445 -409.85423 0 1557300 -409.8548 -409.8548 -1.3580479 -4.1621698 -0.61877708 0.70680312 -409.8548 0 1557400 -409.85481 -409.85481 -0.67088775 -1.2211753 -1.4873026 0.69581463 -409.85481 0 1557500 -409.85481 -409.85481 0.0084838877 0.042331056 0.036177362 -0.053056755 -409.85481 0 1557559 -409.85481 -409.85481 -0.00088990758 0.020865399 0.017231285 -0.040766408 -409.85481 0 Loop time of 15.5315 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854229609 -409.854808558 -409.854808558 Force two-norm initial, final = 0.813887 4.17573e-05 Force max component initial, final = 0.583198 3.4643e-05 Final line search alpha, max atom move = 1 3.4643e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 92.34 Neigh | 0.47016 | 0.47016 | 0.47016 | 0.0 | 3.03 Comm | 0.21027 | 0.21027 | 0.21027 | 0.0 | 1.35 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.11 Other | | 0.4928 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557559 -409.90532 -409.90532 -95.141055 10.087616 151.38973 -446.90051 -409.90532 0 1557600 -409.90593 -409.90593 -12.007122 19.702195 -59.323984 3.6004219 -409.90593 0 1557700 -409.90597 -409.90597 2.3597078 3.4749851 1.9217819 1.6823565 -409.90597 0 1557800 -409.90597 -409.90597 0.025855903 -0.13096549 1.2399505 -1.0314173 -409.90597 0 1557900 -409.90597 -409.90597 0.0047955287 0.0042869212 0.0075991232 0.0025005416 -409.90597 0 1558000 -409.90597 -409.90597 -0.00018019282 -0.00025963808 -0.0001514088 -0.00012953156 -409.90597 0 1558069 -409.90597 -409.90597 1.2790232e-07 2.0777201e-07 1.5672919e-07 1.9205763e-08 -409.90597 0 Loop time of 23.5082 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 = -409.905323338 -409.905972315 -409.905972315 Force two-norm initial, final = 0.420921 2.58453e-10 Force max component initial, final = 0.379821 1.76573e-10 Final line search alpha, max atom move = 1 1.76573e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 92.35 Neigh | 0.54609 | 0.54609 | 0.54609 | 0.0 | 2.32 Comm | 0.31517 | 0.31517 | 0.31517 | 0.0 | 1.34 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.00 Other | | 0.935 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1558069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558069 -409.85482 -409.85482 96.642075 -730.7034 569.45158 451.17805 -409.85482 0 1558100 -409.85561 -409.85561 -6.2248575 2.5788237 -24.14555 2.892154 -409.85561 0 1558200 -409.85565 -409.85565 -0.74424672 -0.44266273 -2.2546715 0.46459404 -409.85565 0 1558300 -409.85565 -409.85565 -0.2205621 -0.8253825 0.57846425 -0.41476807 -409.85565 0 1558400 -409.85565 -409.85565 -0.054143636 -0.29627908 0.1245753 0.0092728721 -409.85565 0 1558500 -409.85565 -409.85565 -5.6077515e-05 -0.0081235857 0.00622629 0.0017290632 -409.85565 0 1558600 -409.85565 -409.85565 5.3638053e-07 -4.5133697e-06 4.0316254e-06 2.0908859e-06 -409.85565 0 1558658 -409.85565 -409.85565 8.8814173e-08 6.8688306e-08 1.2240187e-07 7.5352342e-08 -409.85565 0 Loop time of 26.8957 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854818092 -409.855646323 -409.855646323 Force two-norm initial, final = 0.885221 1.64588e-10 Force max component initial, final = 0.62098 1.03998e-10 Final line search alpha, max atom move = 1 1.03998e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.141 | 25.141 | 25.141 | 0.0 | 93.48 Neigh | 0.40003 | 0.40003 | 0.40003 | 0.0 | 1.49 Comm | 0.30087 | 0.30087 | 0.30087 | 0.0 | 1.12 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.01 Other | | 1.052 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1558658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558658 -409.79357 -409.79357 118.9428 -712.90038 519.94725 549.78152 -409.79357 0 1558700 -409.79461 -409.79461 -17.085365 -21.894543 -69.300021 39.938469 -409.79461 0 1558800 -409.79465 -409.79465 -2.0596709 -1.501774 -1.9220334 -2.7552054 -409.79465 0 1558900 -409.79465 -409.79465 -0.47763381 -1.7061744 -0.72377731 0.99705025 -409.79465 0 1559000 -409.79465 -409.79465 -0.61846948 0.16441678 -1.0505299 -0.96929535 -409.79465 0 1559100 -409.79465 -409.79465 -0.043687422 -0.11235492 -0.059836822 0.041129477 -409.79465 0 1559200 -409.79465 -409.79465 -0.0026668799 -0.0026976163 -0.0030010781 -0.0023019454 -409.79465 0 1559300 -409.79465 -409.79465 -2.6964165e-06 6.5305972e-06 -2.6481673e-06 -1.1971679e-05 -409.79465 0 1559400 -409.79465 -409.79465 9.0023255e-09 1.3363075e-08 3.2130721e-08 -1.8486819e-08 -409.79465 0 1559440 -409.79465 -409.79465 6.9819826e-08 -7.7548934e-08 2.7236268e-07 1.4645737e-08 -409.79465 0 Loop time of 35.856 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 = -409.793565485 -409.794653423 -409.794653423 Force two-norm initial, final = 0.897336 3.12929e-10 Force max component initial, final = 0.605893 2.3144e-10 Final line search alpha, max atom move = 1 2.3144e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.524 | 33.524 | 33.524 | 0.0 | 93.50 Neigh | 0.42059 | 0.42059 | 0.42059 | 0.0 | 1.17 Comm | 0.41127 | 0.41127 | 0.41127 | 0.0 | 1.15 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.023409 | 0.023409 | 0.023409 | 0.0 | 0.07 Other | | 1.477 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559440 -409.73065 -409.73065 122.99345 -650.74142 447.89922 571.82254 -409.73065 0 1559500 -409.73172 -409.73172 9.8482857 19.508173 -29.350781 39.387466 -409.73172 0 1559600 -409.73176 -409.73176 0.33907841 0.34808117 0.24997304 0.41918103 -409.73176 0 1559700 -409.73176 -409.73176 0.41530946 -0.063111232 0.50341025 0.80562936 -409.73176 0 1559800 -409.73176 -409.73176 -0.10814636 -0.1006458 -0.11002769 -0.11376559 -409.73176 0 1559900 -409.73176 -409.73176 0.0010255852 -0.002741733 0.0046083423 0.0012101463 -409.73176 0 1560000 -409.73176 -409.73176 1.7368852e-06 1.6382918e-06 2.3483366e-06 1.2240271e-06 -409.73176 0 1560025 -409.73176 -409.73176 -4.8179473e-09 1.3421706e-07 -3.6646102e-07 2.1779011e-07 -409.73176 0 Loop time of 27.0113 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 = -409.73065493 -409.73175593 -409.73175593 Force two-norm initial, final = 0.84445 5.56024e-10 Force max component initial, final = 0.553114 3.11443e-10 Final line search alpha, max atom move = 1 3.11443e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.93 | 24.93 | 24.93 | 0.0 | 92.30 Neigh | 0.6236 | 0.6236 | 0.6236 | 0.0 | 2.31 Comm | 0.34399 | 0.34399 | 0.34399 | 0.0 | 1.27 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.08 Other | | 1.091 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 1560025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560025 -409.67346 -409.67346 111.42953 -547.69845 361.28728 520.69977 -409.67346 0 1560100 -409.67434 -409.67434 -2.8789725 -3.9913672 -0.44405399 -4.2014963 -409.67434 0 1560200 -409.67435 -409.67435 2.3956683 3.7358644 0.29076671 3.1603739 -409.67435 0 1560300 -409.67435 -409.67435 -0.015641576 0.15305063 -0.048988611 -0.15098675 -409.67435 0 1560400 -409.67435 -409.67435 -0.0017170068 -0.011752508 0.031413013 -0.024811525 -409.67435 0 1560500 -409.67435 -409.67435 -0.004711343 -0.0053844944 -0.0037545096 -0.0049950251 -409.67435 0 1560528 -409.67435 -409.67435 -1.4847677e-05 0.00011467942 -0.00011331455 -4.59079e-05 -409.67435 0 Loop time of 23.32 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 = -409.673461641 -409.674350484 -409.674350484 Force two-norm initial, final = 0.727049 4.62487e-07 Force max component initial, final = 0.465573 1.05324e-07 Final line search alpha, max atom move = 1 1.05324e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.581 | 21.581 | 21.581 | 0.0 | 92.54 Neigh | 0.51399 | 0.51399 | 0.51399 | 0.0 | 2.20 Comm | 0.44857 | 0.44857 | 0.44857 | 0.0 | 1.92 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 0.7751 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560528 -409.6276 -409.6276 91.169182 -420.32706 271.76318 422.07142 -409.6276 0 1560600 -409.62815 -409.62815 -4.7650954 3.2727494 17.977893 -35.545929 -409.62815 0 1560700 -409.62817 -409.62817 -1.9160947 0.51995341 -5.4619634 -0.80627427 -409.62817 0 1560800 -409.62817 -409.62817 0.22332063 -1.1931101 1.6050327 0.25803931 -409.62817 0 1560900 -409.62817 -409.62817 -0.0074591574 0.07366265 -0.0017882297 -0.094251893 -409.62817 0 1561000 -409.62817 -409.62817 0.0032361286 0.0052097185 0.0025794448 0.0019192224 -409.62817 0 1561100 -409.62817 -409.62817 0.0021951431 -0.0020564789 0.0044532763 0.004188632 -409.62817 0 1561200 -409.62817 -409.62817 -3.6242941e-06 -8.0896803e-06 -9.6195014e-06 6.8362994e-06 -409.62817 0 1561300 -409.62817 -409.62817 -1.6193954e-06 -3.8446454e-06 1.7500051e-06 -2.7635457e-06 -409.62817 0 1561398 -409.62817 -409.62817 4.768928e-10 -2.1101521e-09 -5.060066e-10 4.0468371e-09 -409.62817 0 Loop time of 40.0324 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 = -409.627596262 -409.628167149 -409.628167149 Force two-norm initial, final = 0.569036 5.30582e-12 Force max component initial, final = 0.358814 3.44008e-12 Final line search alpha, max atom move = 1 3.44008e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.285 | 37.285 | 37.285 | 0.0 | 93.14 Neigh | 0.7314 | 0.7314 | 0.7314 | 0.0 | 1.83 Comm | 0.58166 | 0.58166 | 0.58166 | 0.0 | 1.45 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 0.01 Other | | 1.431 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561398 -409.59701 -409.59701 60.635998 -270.59782 172.29141 280.2144 -409.59701 0 1561400 -409.59705 -409.59705 41.667768 78.777761 34.667148 11.558397 -409.59705 0 1561500 -409.59726 -409.59726 -0.39968863 -0.66771783 0.22175479 -0.75310284 -409.59726 0 1561600 -409.59726 -409.59726 -0.0040333177 -0.016790918 -0.0074863085 0.012177273 -409.59726 0 1561700 -409.59726 -409.59726 -0.0086891956 0.01116022 -0.0086485554 -0.028579252 -409.59726 0 1561800 -409.59726 -409.59726 -2.7869273e-05 -0.00022796701 -6.5693581e-06 0.00015092854 -409.59726 0 1561900 -409.59726 -409.59726 7.9897631e-08 1.2998577e-07 7.6604345e-08 3.3102776e-08 -409.59726 0 1562000 -409.59726 -409.59726 -4.5159593e-09 -2.3067956e-08 -9.8118375e-09 1.9331915e-08 -409.59726 0 1562017 -409.59726 -409.59726 -1.1261171e-08 -1.7860933e-08 -1.1892828e-08 -4.0297529e-09 -409.59726 0 Loop time of 28.2643 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597009244 -409.59726477 -409.59726477 Force two-norm initial, final = 0.370749 1.87366e-11 Force max component initial, final = 0.238235 1.51878e-11 Final line search alpha, max atom move = 1 1.51878e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.464 | 26.464 | 26.464 | 0.0 | 93.63 Neigh | 0.24688 | 0.24688 | 0.24688 | 0.0 | 0.87 Comm | 0.53066 | 0.53066 | 0.53066 | 0.0 | 1.88 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 1.021 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562017 -409.58405 -409.58405 26.125306 -112.11294 71.048072 119.44078 -409.58405 0 1562100 -409.5841 -409.5841 5.6195534 2.959773 13.435676 0.46321069 -409.5841 0 1562200 -409.5841 -409.5841 -0.47794276 0.53587693 -1.3051029 -0.66460229 -409.5841 0 1562300 -409.5841 -409.5841 -0.11304359 -0.052101399 -0.15576837 -0.13126099 -409.5841 0 1562400 -409.5841 -409.5841 0.092448084 0.078035448 0.22379619 -0.02448739 -409.5841 0 1562500 -409.5841 -409.5841 0.0033517055 -0.0021769058 0.0059904788 0.0062415435 -409.5841 0 1562582 -409.5841 -409.5841 4.4195849e-05 -0.00026548363 4.3583237e-05 0.00035448794 -409.5841 0 Loop time of 25.8564 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.58405323 -409.584104961 -409.584104961 Force two-norm initial, final = 0.155975 3.8057e-07 Force max component initial, final = 0.101552 3.01391e-07 Final line search alpha, max atom move = 1 3.01391e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.495 | 24.495 | 24.495 | 0.0 | 94.73 Neigh | 0.21478 | 0.21478 | 0.21478 | 0.0 | 0.83 Comm | 0.21647 | 0.21647 | 0.21647 | 0.0 | 0.84 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.9282 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562582 -409.58966 -409.58966 -13.406991 47.045457 -33.480508 -53.785921 -409.58966 0 1562600 -409.58967 -409.58967 10.056186 13.140981 3.6445358 13.383043 -409.58967 0 1562700 -409.58967 -409.58967 -1.9171321 -3.757999 -1.1960102 -0.79738724 -409.58967 0 1562800 -409.58967 -409.58967 0.19259646 -0.86384975 -0.37901338 1.8206525 -409.58967 0 1562900 -409.58967 -409.58967 0.84301991 0.36047373 0.010091136 2.1584949 -409.58967 0 1562959 -409.58967 -409.58967 0.025932805 0.19803957 -0.15950441 0.039263249 -409.58967 0 Loop time of 17.3015 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 = -409.58965577 -409.589671396 -409.589671396 Force two-norm initial, final = 0.0699123 0.000226885 Force max component initial, final = 0.0457314 0.000168377 Final line search alpha, max atom move = 1 0.000168377 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.19 | 16.19 | 16.19 | 0.0 | 93.58 Neigh | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.82 Comm | 0.25302 | 0.25302 | 0.25302 | 0.0 | 1.46 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.7146 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562959 -409.6134 -409.6134 -44.839479 208.65761 -130.52879 -212.64726 -409.6134 0 1563000 -409.61354 -409.61354 4.7805942 5.8462471 -1.2122393 9.7077747 -409.61354 0 1563100 -409.61356 -409.61356 2.3387258 3.0253907 1.2657891 2.7249976 -409.61356 0 1563200 -409.61356 -409.61356 -0.082706098 0.81395179 0.10157895 -1.163649 -409.61356 0 1563300 -409.61356 -409.61356 0.033547571 -0.51017345 0.10533566 0.5054805 -409.61356 0 1563400 -409.61356 -409.61356 0.016629447 0.023379292 -0.0012437431 0.027752793 -409.61356 0 1563500 -409.61356 -409.61356 0.0055885788 0.0034072684 0.0061364825 0.0072219854 -409.61356 0 1563600 -409.61356 -409.61356 2.2960092e-05 3.7764579e-05 8.5029474e-05 -5.3913776e-05 -409.61356 0 1563700 -409.61356 -409.61356 3.6472664e-08 -1.7834114e-06 1.1749181e-06 7.179113e-07 -409.61356 0 1563777 -409.61356 -409.61356 4.4583645e-09 1.3956412e-08 1.5083189e-08 -1.5664508e-08 -409.61356 0 Loop time of 37.483 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613403162 -409.613556238 -409.613556238 Force two-norm initial, final = 0.283291 3.27417e-11 Force max component initial, final = 0.180801 1.3319e-11 Final line search alpha, max atom move = 1 1.3319e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.278 | 35.278 | 35.278 | 0.0 | 94.12 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 0.71 Comm | 0.49653 | 0.49653 | 0.49653 | 0.0 | 1.32 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0025742 | 0.0025742 | 0.0025742 | 0.0 | 0.01 Other | | 1.437 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1563777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563777 -409.65343 -409.65343 -77.40465 356.80435 -227.34019 -361.67811 -409.65343 0 1563800 -409.6538 -409.6538 -1.3399781 44.440333 18.164629 -66.624897 -409.6538 0 1563900 -409.65385 -409.65385 1.9258521 0.334327 -3.2054475 8.6486767 -409.65385 0 1564000 -409.65385 -409.65385 0.23009861 1.1258216 -1.454594 1.0190683 -409.65385 0 1564100 -409.65385 -409.65385 -5.6355607e-05 -0.037997434 0.0031118336 0.034716534 -409.65385 0 1564200 -409.65385 -409.65385 -0.038620635 -0.088930518 -0.024750742 -0.0021806456 -409.65385 0 1564300 -409.65385 -409.65385 -0.0012465277 -0.00044202816 -0.0012465457 -0.0020510091 -409.65385 0 1564400 -409.65385 -409.65385 -4.2721181e-05 -1.3477271e-05 -9.8124482e-05 -1.6561789e-05 -409.65385 0 1564408 -409.65385 -409.65385 -3.0090435e-05 0.00020284838 2.5232504e-05 -0.00031835219 -409.65385 0 Loop time of 29.1883 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 = -409.653426224 -409.653854486 -409.653854486 Force two-norm initial, final = 0.484005 3.31413e-07 Force max component initial, final = 0.307502 2.70682e-07 Final line search alpha, max atom move = 1 2.70682e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.137 | 27.137 | 27.137 | 0.0 | 92.97 Neigh | 0.55203 | 0.55203 | 0.55203 | 0.0 | 1.89 Comm | 0.52037 | 0.52037 | 0.52037 | 0.0 | 1.78 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.022291 | 0.022291 | 0.022291 | 0.0 | 0.08 Other | | 0.9566 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1564408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564408 -409.70643 -409.70643 -100.3175 489.26261 -317.79901 -472.4161 -409.70643 0 1564500 -409.70718 -409.70718 5.9912847 11.759103 -16.018932 22.233684 -409.70718 0 1564600 -409.70718 -409.70718 -0.11692695 1.0101729 -0.70198312 -0.65897062 -409.70718 0 1564700 -409.70718 -409.70718 -0.047002925 0.071643999 0.002048528 -0.2147013 -409.70718 0 1564800 -409.70718 -409.70718 0.003382581 0.0018350813 0.0021964638 0.0061161978 -409.70718 0 1564880 -409.70718 -409.70718 -6.4246593e-06 -7.1638903e-06 -5.0071877e-07 -1.1609369e-05 -409.70718 0 Loop time of 21.9442 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706434924 -409.707184145 -409.707184145 Force two-norm initial, final = 0.65197 1.2671e-07 Force max component initial, final = 0.415949 2.90492e-08 Final line search alpha, max atom move = 1 2.90492e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.279 | 20.279 | 20.279 | 0.0 | 92.41 Neigh | 0.49077 | 0.49077 | 0.49077 | 0.0 | 2.24 Comm | 0.30801 | 0.30801 | 0.30801 | 0.0 | 1.40 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 0.8644 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564880 -409.76746 -409.76746 -114.87208 597.11195 -403.34389 -538.3843 -409.76746 0 1564900 -409.76836 -409.76836 -27.129818 -1.9130487 -36.724814 -42.751593 -409.76836 0 1565000 -409.76847 -409.76847 0.22308403 0.092803501 -0.76756372 1.3440123 -409.76847 0 1565100 -409.76847 -409.76847 -1.5739988 -1.4440695 -0.99729443 -2.2806325 -409.76847 0 1565200 -409.76847 -409.76847 -0.021177422 -0.080729309 -0.039743705 0.05694075 -409.76847 0 1565290 -409.76847 -409.76847 1.9772805e-05 -0.00042942353 -0.00057539427 0.0010641362 -409.76847 0 Loop time of 19.189 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.767459287 -409.768466548 -409.768466548 Force two-norm initial, final = 0.779706 1.68395e-06 Force max component initial, final = 0.507597 9.04697e-07 Final line search alpha, max atom move = 1 9.04697e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.646 | 17.646 | 17.646 | 0.0 | 91.96 Neigh | 0.54401 | 0.54401 | 0.54401 | 0.0 | 2.84 Comm | 0.32159 | 0.32159 | 0.32159 | 0.0 | 1.68 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.01 Other | | 0.6757 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565290 -409.8299 -409.8299 -113.61385 678.78146 -475.65224 -543.97078 -409.8299 0 1565300 -409.83078 -409.83078 -26.649645 44.353922 12.955035 -137.25789 -409.83078 0 1565400 -409.83098 -409.83098 -15.880928 -18.332307 -23.996876 -5.3136008 -409.83098 0 1565500 -409.83098 -409.83098 0.20079689 0.48930139 -0.092239354 0.20532864 -409.83098 0 1565600 -409.83098 -409.83098 -0.2287738 -0.034133868 -0.41409304 -0.23809449 -409.83098 0 1565700 -409.83098 -409.83098 -0.057354235 -0.019560402 -0.030949489 -0.12155281 -409.83098 0 1565800 -409.83098 -409.83098 0.00024935496 0.0013628308 0.0020452232 -0.0026599891 -409.83098 0 1565900 -409.83098 -409.83098 5.4449746e-05 0.00012620533 2.0758123e-07 3.6936329e-05 -409.83098 0 1566000 -409.83098 -409.83098 -5.2139498e-08 -2.1005023e-07 -8.9049137e-08 1.4268087e-07 -409.83098 0 1566092 -409.83098 -409.83098 3.6293538e-08 -1.964878e-08 -4.0536334e-08 1.6906573e-07 -409.83098 0 Loop time of 36.9905 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 = -409.829895916 -409.83098136 -409.83098136 Force two-norm initial, final = 0.856887 1.51653e-10 Force max component initial, final = 0.576971 1.43723e-10 Final line search alpha, max atom move = 1 1.43723e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.536 | 34.536 | 34.536 | 0.0 | 93.36 Neigh | 0.4759 | 0.4759 | 0.4759 | 0.0 | 1.29 Comm | 0.49677 | 0.49677 | 0.49677 | 0.0 | 1.34 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.06 Other | | 1.459 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566092 -409.88554 -409.88554 -103.58173 708.41652 -535.55691 -483.60479 -409.88554 0 1566100 -409.8862 -409.8862 -23.434546 -63.5041 -34.999539 28.2 -409.8862 0 1566200 -409.88646 -409.88646 -9.200277 -13.105519 -7.8763857 -6.6189259 -409.88646 0 1566300 -409.88647 -409.88647 0.35429938 2.2359572 -1.9213893 0.74833026 -409.88647 0 1566400 -409.88647 -409.88647 0.010074899 0.0041634823 0.039202629 -0.013141413 -409.88647 0 1566500 -409.88647 -409.88647 -0.039876736 -0.07201234 -0.030586065 -0.017031803 -409.88647 0 1566559 -409.88647 -409.88647 0.0010727129 -0.0012829292 0.0023576245 0.0021434432 -409.88647 0 Loop time of 21.7679 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 = -409.88553787 -409.886465501 -409.886465501 Force two-norm initial, final = 0.87051 2.9742e-06 Force max component initial, final = 0.602108 2.00425e-06 Final line search alpha, max atom move = 1 2.00425e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 92.09 Neigh | 0.44618 | 0.44618 | 0.44618 | 0.0 | 2.05 Comm | 0.38451 | 0.38451 | 0.38451 | 0.0 | 1.77 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.01 Other | | 0.8885 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566559 -409.92504 -409.92504 -70.291271 702.36158 -573.17636 -340.05903 -409.92504 0 1566600 -409.92559 -409.92559 -16.900731 -23.122144 -38.552114 10.972064 -409.92559 0 1566700 -409.92561 -409.92561 0.094105283 1.3003352 -0.90706093 -0.11095843 -409.92561 0 1566800 -409.92561 -409.92561 -0.81767848 0.18268607 0.52927237 -3.1649939 -409.92561 0 1566900 -409.92561 -409.92561 0.15006417 0.14242539 -0.25936831 0.56713542 -409.92561 0 1567000 -409.92561 -409.92561 0.0088214998 -0.061563368 -0.019223516 0.10725138 -409.92561 0 1567100 -409.92561 -409.92561 2.3728581e-05 0.00096019649 -0.00019506593 -0.00069394482 -409.92561 0 1567101 -409.92561 -409.92561 -0.00026855445 -0.00026446363 -0.00022246176 -0.00031873798 -409.92561 0 Loop time of 25.5045 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 = -409.925036867 -409.925613823 -409.925613823 Force two-norm initial, final = 0.82879 4.82913e-07 Force max component initial, final = 0.596914 2.70904e-07 Final line search alpha, max atom move = 1 2.70904e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.44 | 23.44 | 23.44 | 0.0 | 91.91 Neigh | 0.791 | 0.791 | 0.791 | 0.0 | 3.10 Comm | 0.46942 | 0.46942 | 0.46942 | 0.0 | 1.84 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0018034 | 0.0018034 | 0.0018034 | 0.0 | 0.01 Other | | 0.8018 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1567101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567101 -409.93897 -409.93897 -24.348452 640.51365 -593.79692 -119.76209 -409.93897 0 1567200 -409.93921 -409.93921 -3.4493282 -3.0108446 -2.6990985 -4.6380414 -409.93921 0 1567300 -409.93921 -409.93921 -0.25947583 -1.2174763 -0.40816638 0.84721521 -409.93921 0 1567400 -409.93921 -409.93921 0.10368544 1.2526014 -0.13039193 -0.81115316 -409.93921 0 1567500 -409.93921 -409.93921 0.011867015 0.08956066 -0.044157891 -0.0098017226 -409.93921 0 1567600 -409.93921 -409.93921 0.0037606158 0.0031635015 0.0035418008 0.004576545 -409.93921 0 1567700 -409.93921 -409.93921 0.00010303525 8.807186e-05 0.0001350446 8.598929e-05 -409.93921 0 1567800 -409.93921 -409.93921 7.8684432e-06 2.5103906e-05 -9.1993521e-06 7.7007757e-06 -409.93921 0 1567801 -409.93921 -409.93921 -1.154104e-05 -4.8132791e-06 -1.9583152e-05 -1.0226687e-05 -409.93921 0 Loop time of 32.1557 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938965645 -409.939210516 -409.939210516 Force two-norm initial, final = 0.750278 1.9702e-08 Force max component initial, final = 0.544323 1.66474e-08 Final line search alpha, max atom move = 1 1.66474e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 93.36 Neigh | 0.30878 | 0.30878 | 0.30878 | 0.0 | 0.96 Comm | 0.38663 | 0.38663 | 0.38663 | 0.0 | 1.20 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 0.01 Other | | 1.438 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1567801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567801 -409.91928 -409.91928 36.175534 528.14571 -590.57982 170.96071 -409.91928 0 1567900 -409.91955 -409.91955 0.075639571 -0.081727011 -0.81739226 1.126038 -409.91955 0 1568000 -409.91955 -409.91955 0.31262561 0.38363044 0.33472792 0.21951846 -409.91955 0 1568100 -409.91955 -409.91955 -0.04713172 -0.069916321 -0.022865301 -0.048613539 -409.91955 0 1568200 -409.91955 -409.91955 0.006643051 0.0062257459 0.0070865469 0.0066168602 -409.91955 0 1568300 -409.91955 -409.91955 -9.3486697e-09 -1.2543167e-07 1.0319519e-07 -5.8095272e-09 -409.91955 0 1568353 -409.91955 -409.91955 -2.8707644e-09 4.7018049e-09 -1.5068809e-08 1.7547111e-09 -409.91955 0 Loop time of 25.5648 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 = -409.919284042 -409.919547385 -409.919547385 Force two-norm initial, final = 0.691071 1.38552e-11 Force max component initial, final = 0.501879 1.281e-11 Final line search alpha, max atom move = 1 1.281e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 93.01 Neigh | 0.39433 | 0.39433 | 0.39433 | 0.0 | 1.54 Comm | 0.42545 | 0.42545 | 0.42545 | 0.0 | 1.66 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 0.9651 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568353 -409.86114 -409.86114 109.17137 374.57208 -557.96199 510.90404 -409.86114 0 1568400 -409.86206 -409.86206 19.976277 -30.320596 78.682336 11.56709 -409.86206 0 1568500 -409.86209 -409.86209 -0.32123971 -1.0857419 -0.65164119 0.77366399 -409.86209 0 1568600 -409.86209 -409.86209 -0.019941252 0.0073047688 0.11124602 -0.17837454 -409.86209 0 1568700 -409.86209 -409.86209 -0.0067020751 0.015380504 -0.051330721 0.015843992 -409.86209 0 1568800 -409.86209 -409.86209 4.6694505e-07 1.1178784e-06 -2.2384341e-07 5.0680016e-07 -409.86209 0 1568900 -409.86209 -409.86209 1.720976e-08 1.5689477e-08 1.9056006e-09 3.4034202e-08 -409.86209 0 1568911 -409.86209 -409.86209 -1.6925068e-08 -1.8608037e-08 -1.2993076e-08 -1.9174089e-08 -409.86209 0 Loop time of 25.9448 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 = -409.861140324 -409.862086805 -409.862086805 Force two-norm initial, final = 0.732911 2.74498e-11 Force max component initial, final = 0.474172 1.62931e-11 Final line search alpha, max atom move = 1 1.62931e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.945 | 23.945 | 23.945 | 0.0 | 92.29 Neigh | 0.52512 | 0.52512 | 0.52512 | 0.0 | 2.02 Comm | 0.47942 | 0.47942 | 0.47942 | 0.0 | 1.85 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0017273 | 0.0017273 | 0.0017273 | 0.0 | 0.01 Other | | 0.9929 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568911 -409.76427 -409.76427 184.50276 191.50895 -507.97214 869.97146 -409.76427 0 1569000 -409.76663 -409.76663 -6.9070768 -3.1354767 -13.74058 -3.8451733 -409.76663 0 1569100 -409.76665 -409.76665 -0.085828505 0.10754689 1.205211 -1.5702434 -409.76665 0 1569200 -409.76665 -409.76665 0.73380895 0.73543109 0.36513732 1.1008584 -409.76665 0 1569300 -409.76665 -409.76665 -0.023752617 -0.15258623 -0.038504364 0.11983274 -409.76665 0 1569400 -409.76665 -409.76665 0.14666386 0.11235468 0.083552524 0.24408439 -409.76665 0 1569500 -409.76665 -409.76665 0.042498606 0.064515094 0.022101674 0.040879051 -409.76665 0 1569600 -409.76665 -409.76665 0.012511293 0.00095340005 -0.017114979 0.053695459 -409.76665 0 1569700 -409.76665 -409.76665 1.5804768e-07 3.8142127e-06 4.5106193e-06 -7.850689e-06 -409.76665 0 1569800 -409.76665 -409.76665 -6.2687455e-08 -1.611289e-08 -1.1369931e-07 -5.825017e-08 -409.76665 0 1569900 -409.76665 -409.76665 -1.1125061e-08 -1.7884721e-08 -4.3040582e-08 2.755012e-08 -409.76665 0 1569913 -409.76665 -409.76665 7.6858805e-09 -1.3816955e-09 1.3517129e-08 1.0922208e-08 -409.76665 0 Loop time of 47.0307 on 1 procs for 1002 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 = -409.764267055 -409.76664769 -409.76664769 Force two-norm initial, final = 0.90655 1.55456e-11 Force max component initial, final = 0.739387 1.14924e-11 Final line search alpha, max atom move = 1 1.14924e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.15 | 44.15 | 44.15 | 0.0 | 93.87 Neigh | 0.63322 | 0.63322 | 0.63322 | 0.0 | 1.35 Comm | 0.65543 | 0.65543 | 0.65543 | 0.0 | 1.39 Output | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.04 Modify | 0.023406 | 0.023406 | 0.023406 | 0.0 | 0.05 Other | | 1.548 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1569913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569913 -409.6332 -409.6332 250.16919 -6.4608888 -443.37531 1200.3438 -409.6332 0 1570000 -409.63747 -409.63747 -37.938193 -38.453072 -24.738544 -50.622962 -409.63747 0 1570100 -409.6375 -409.6375 -0.95421278 0.64134902 -1.5453109 -1.9586765 -409.6375 0 1570200 -409.6375 -409.6375 0.85488995 0.76758034 -0.21151276 2.0086023 -409.6375 0 1570300 -409.6375 -409.6375 0.86666412 0.24542259 0.69347782 1.661092 -409.6375 0 1570400 -409.6375 -409.6375 -0.071447664 -0.28522972 -0.10580666 0.17669339 -409.6375 0 1570500 -409.6375 -409.6375 -0.090703327 -0.14836017 -0.18559164 0.061841831 -409.6375 0 1570600 -409.6375 -409.6375 0.10953352 -0.023710344 0.17223168 0.18007922 -409.6375 0 1570700 -409.6375 -409.6375 -0.0023340742 0.047268064 -0.060542709 0.0062724222 -409.6375 0 1570800 -409.6375 -409.6375 -0.00016823565 0.00085747953 -0.00065297722 -0.00070920926 -409.6375 0 1570900 -409.6375 -409.6375 8.2164409e-06 2.1677027e-05 1.056528e-05 -7.5929844e-06 -409.6375 0 1570918 -409.6375 -409.6375 -2.3765483e-05 -4.3398332e-05 -2.1943026e-05 -5.9550921e-06 -409.6375 0 Loop time of 49.0839 on 1 procs for 1005 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 = -409.633199599 -409.637496948 -409.637496948 Force two-norm initial, final = 1.13993 4.22693e-08 Force max component initial, final = 1.02031 3.68981e-08 Final line search alpha, max atom move = 1 3.68981e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.982 | 45.982 | 45.982 | 0.0 | 93.68 Neigh | 0.73901 | 0.73901 | 0.73901 | 0.0 | 1.51 Comm | 0.74996 | 0.74996 | 0.74996 | 0.0 | 1.53 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.00 Modify | 0.0031505 | 0.0031505 | 0.0031505 | 0.0 | 0.01 Other | | 1.609 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1570918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570918 -409.47607 -409.47607 306.13926 -183.62824 -371.81585 1473.8619 -409.47607 0 1571000 -409.48222 -409.48222 -36.780419 -46.139155 -12.962175 -51.239928 -409.48222 0 1571100 -409.48229 -409.48229 -4.1533535 0.52630854 -5.393936 -7.5924331 -409.48229 0 1571200 -409.48229 -409.48229 -0.99280316 -1.995456 -1.2402676 0.25731418 -409.48229 0 1571300 -409.48229 -409.48229 0.34234481 0.67871936 0.087117934 0.26119712 -409.48229 0 1571399 -409.48229 -409.48229 -0.003823624 -0.0043485842 -0.0031531373 -0.0039691506 -409.48229 0 Loop time of 22.878 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476073486 -409.482289214 -409.482289214 Force two-norm initial, final = 1.36611 5.72478e-06 Force max component initial, final = 1.25304 3.69848e-06 Final line search alpha, max atom move = 1 3.69848e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.58 | 20.58 | 20.58 | 0.0 | 89.96 Neigh | 0.926 | 0.926 | 0.926 | 0.0 | 4.05 Comm | 0.48448 | 0.48448 | 0.48448 | 0.0 | 2.12 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.017815 | 0.017815 | 0.017815 | 0.0 | 0.08 Other | | 0.8693 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1571399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571399 -409.30288 -409.30288 339.7556 -338.29934 -304.56386 1662.13 -409.30288 0 1571400 -409.30344 -409.30344 -245.46346 -240.4053 -206.25683 -289.72824 -409.30344 0 1571500 -409.31049 -409.31049 15.226532 3.2235584 26.505716 15.950321 -409.31049 0 1571600 -409.31051 -409.31051 3.6514789 -0.86836181 7.3102062 4.5125922 -409.31051 0 1571700 -409.31051 -409.31051 1.8251207 1.5980547 0.33626424 3.5410431 -409.31051 0 1571800 -409.31051 -409.31051 -0.33783884 -0.86069234 -0.16558601 0.012761824 -409.31051 0 1571900 -409.31051 -409.31051 -0.0099323199 -0.015497779 -0.018251888 0.0039527071 -409.31051 0 1572000 -409.31051 -409.31051 -0.00087265206 -0.00027080216 -0.0040232641 0.0016761101 -409.31051 0 1572100 -409.31051 -409.31051 -0.00013814857 -0.00054315507 -4.6447419e-05 0.00017515677 -409.31051 0 1572200 -409.31051 -409.31051 -2.252921e-08 -1.2691153e-08 -1.9645544e-08 -3.5250934e-08 -409.31051 0 1572300 -409.31051 -409.31051 1.005064e-08 9.4902887e-09 8.9060149e-09 1.1755617e-08 -409.31051 0 1572315 -409.31051 -409.31051 -5.2182645e-09 -3.2165067e-09 -7.5326333e-09 -4.9056535e-09 -409.31051 0 Loop time of 42.5965 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 = -409.302878988 -409.310510108 -409.310510108 Force two-norm initial, final = 1.53698 9.56939e-12 Force max component initial, final = 1.41344 6.40762e-12 Final line search alpha, max atom move = 1 6.40762e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 92.68 Neigh | 1.0342 | 1.0342 | 1.0342 | 0.0 | 2.43 Comm | 0.52803 | 0.52803 | 0.52803 | 0.0 | 1.24 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.01 Other | | 1.551 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71558 ave 71558 max 71558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71558 Ave neighs/atom = 616.879 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 : 1572315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572315 -409.12359 -409.12359 353.40212 -452.96132 -241.90533 1755.073 -409.12359 0 1572400 -409.13178 -409.13178 -0.95489956 -13.043631 -1.4951593 11.674092 -409.13178 0 1572500 -409.13186 -409.13186 -0.7422813 -6.9357576 2.046351 2.6625627 -409.13186 0 1572600 -409.13186 -409.13186 -2.2363958 1.5021117 -4.4826845 -3.7286145 -409.13186 0 1572700 -409.13187 -409.13187 -0.04878536 0.13599547 -0.052715803 -0.22963575 -409.13187 0 1572800 -409.13187 -409.13187 0.027848149 0.058989841 0.02951685 -0.0049622434 -409.13187 0 1572900 -409.13187 -409.13187 9.6608881e-05 8.0030556e-05 0.00013138631 7.8409775e-05 -409.13187 0 1573000 -409.13187 -409.13187 3.4848841e-05 3.2698415e-05 3.3511354e-05 3.8336754e-05 -409.13187 0 1573019 -409.13187 -409.13187 -2.9379907e-06 9.2987414e-06 -4.1224614e-05 2.3111901e-05 -409.13187 0 Loop time of 32.8956 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 = -409.123593976 -409.131865603 -409.131865603 Force two-norm initial, final = 1.62949 4.12426e-08 Force max component initial, final = 1.49289 3.50765e-08 Final line search alpha, max atom move = 1 3.50765e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 92.63 Neigh | 0.87804 | 0.87804 | 0.87804 | 0.0 | 2.67 Comm | 0.45106 | 0.45106 | 0.45106 | 0.0 | 1.37 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.07 Other | | 1.073 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573019 -408.94712 -408.94712 352.24355 -520.87311 -186.62602 1764.2298 -408.94712 0 1573100 -408.95516 -408.95516 12.032603 1.6823833 11.136962 23.278463 -408.95516 0 1573200 -408.95522 -408.95522 -9.2860453 -5.8336161 -8.3032726 -13.721247 -408.95522 0 1573300 -408.95522 -408.95522 -3.2988083 -4.7330876 -2.121645 -3.0416921 -408.95522 0 1573400 -408.95522 -408.95522 -0.18202646 -1.2904852 0.13796464 0.60644115 -408.95522 0 1573500 -408.95522 -408.95522 -0.16791848 -0.15853228 -0.2093046 -0.13591856 -408.95522 0 1573600 -408.95522 -408.95522 -0.046716137 -0.26171693 0.0070884618 0.11448006 -408.95522 0 1573700 -408.95522 -408.95522 -0.025011395 -0.076184468 -0.14343724 0.14458752 -408.95522 0 1573800 -408.95522 -408.95522 0.012939465 -0.032089744 0.031361457 0.039546683 -408.95522 0 1573900 -408.95522 -408.95522 0.0045952308 0.0059354622 0.00082617796 0.0070240523 -408.95522 0 1573926 -408.95522 -408.95522 0.00071200074 0.00036686511 0.0019156115 -0.00014647436 -408.95522 0 Loop time of 42.1658 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 = -408.947115852 -408.955219947 -408.955219947 Force two-norm initial, final = 1.64566 2.0134e-06 Force max component initial, final = 1.50113 1.63037e-06 Final line search alpha, max atom move = 1 1.63037e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.097 | 39.097 | 39.097 | 0.0 | 92.72 Neigh | 0.81404 | 0.81404 | 0.81404 | 0.0 | 1.93 Comm | 0.49239 | 0.49239 | 0.49239 | 0.0 | 1.17 Output | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.05 Modify | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.01 Other | | 1.739 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573926 -408.78065 -408.78065 338.8855 -542.16936 -139.68167 1698.5075 -408.78065 0 1574000 -408.78778 -408.78778 -44.567668 11.977612 -80.293194 -65.387421 -408.78778 0 1574100 -408.78794 -408.78794 -0.41062074 -0.64214977 -2.2675884 1.677876 -408.78794 0 1574200 -408.78795 -408.78795 -2.1399437 -5.1014354 0.61796634 -1.9363619 -408.78795 0 1574300 -408.78795 -408.78795 0.092654644 -0.065355644 -0.34539604 0.68871562 -408.78795 0 1574400 -408.78795 -408.78795 0.016531346 0.12026169 0.022116039 -0.092783693 -408.78795 0 1574500 -408.78795 -408.78795 0.0022823121 0.001866395 -0.0037666415 0.0087471828 -408.78795 0 1574600 -408.78795 -408.78795 0.00034716477 0.0034674666 -0.00061132618 -0.0018146462 -408.78795 0 1574700 -408.78795 -408.78795 5.0209903e-08 4.3107977e-08 6.3640218e-08 4.3881513e-08 -408.78795 0 1574769 -408.78795 -408.78795 4.1737086e-08 6.9269571e-08 3.0637004e-08 2.5304683e-08 -408.78795 0 Loop time of 39.3748 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 = -408.780653079 -408.787946406 -408.787946406 Force two-norm initial, final = 1.58991 8.42117e-11 Force max component initial, final = 1.44566 5.89899e-11 Final line search alpha, max atom move = 1 5.89899e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.504 | 36.504 | 36.504 | 0.0 | 92.71 Neigh | 0.91269 | 0.91269 | 0.91269 | 0.0 | 2.32 Comm | 0.54707 | 0.54707 | 0.54707 | 0.0 | 1.39 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.05 Modify | 0.00267 | 0.00267 | 0.00267 | 0.0 | 0.01 Other | | 1.387 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71462 ave 71462 max 71462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71462 Ave neighs/atom = 616.052 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 : 1574769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574769 -408.62975 -408.62975 309.69582 -528.24658 -104.43266 1561.7667 -408.62975 0 1574800 -408.63538 -408.63538 -154.36733 -193.80028 -77.652934 -191.64879 -408.63538 0 1574900 -408.63579 -408.63579 -4.1939263 6.5373906 -10.88119 -8.2379791 -408.63579 0 1575000 -408.6358 -408.6358 2.2441566 -0.14619619 4.2835906 2.5950753 -408.6358 0 1575100 -408.6358 -408.6358 -0.53206732 -0.10338512 -2.7387647 1.2459479 -408.6358 0 1575200 -408.6358 -408.6358 0.08646342 0.08592261 -0.0034280264 0.17689568 -408.6358 0 1575300 -408.6358 -408.6358 7.0375838e-05 0.00012001194 0.00091329823 -0.00082218265 -408.6358 0 1575400 -408.6358 -408.6358 9.5968407e-06 7.135031e-06 1.2067485e-05 9.5880059e-06 -408.6358 0 1575500 -408.6358 -408.6358 2.5725099e-08 2.4544564e-08 1.6027322e-08 3.660341e-08 -408.6358 0 1575600 -408.6358 -408.6358 -8.1930782e-09 -3.9759893e-09 -1.2966112e-08 -7.6371334e-09 -408.6358 0 1575696 -408.6358 -408.6358 9.9896156e-11 2.7099968e-10 5.6062188e-11 -2.7373402e-11 -408.6358 0 Loop time of 43.0759 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 = -408.629752436 -408.635797714 -408.635797714 Force two-norm initial, final = 1.46738 1.692e-12 Force max component initial, final = 1.32968 5.1124e-13 Final line search alpha, max atom move = 1 5.1124e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.943 | 39.943 | 39.943 | 0.0 | 92.73 Neigh | 0.93258 | 0.93258 | 0.93258 | 0.0 | 2.16 Comm | 0.58127 | 0.58127 | 0.58127 | 0.0 | 1.35 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.023302 | 0.023302 | 0.023302 | 0.0 | 0.05 Other | | 1.595 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71382 ave 71382 max 71382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71382 Ave neighs/atom = 615.362 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 : 1575696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575696 -408.4985 -408.4985 269.27232 -485.43512 -75.918975 1369.171 -408.4985 0 1575700 -408.50154 -408.50154 306.83986 603.1689 -19.996918 337.3476 -408.50154 0 1575800 -408.50305 -408.50305 14.439038 -10.521668 15.359336 38.479448 -408.50305 0 1575900 -408.5031 -408.5031 2.5081695 3.8115123 0.28228167 3.4307146 -408.5031 0 1576000 -408.5031 -408.5031 1.6332439 2.1968097 3.0914496 -0.38852769 -408.5031 0 1576100 -408.5031 -408.5031 0.049166337 0.57371882 -0.66112432 0.23490452 -408.5031 0 1576200 -408.5031 -408.5031 0.0033537327 0.031628602 -0.0012565775 -0.020310826 -408.5031 0 1576300 -408.5031 -408.5031 -0.0076490167 -0.010063246 -0.020900505 0.0080167007 -408.5031 0 1576400 -408.5031 -408.5031 4.6767449e-05 0.0017400883 -0.00070595387 -0.00089383208 -408.5031 0 1576500 -408.5031 -408.5031 3.9376731e-07 8.7328508e-07 -7.9972395e-09 3.1601408e-07 -408.5031 0 1576570 -408.5031 -408.5031 1.2454672e-08 2.9813732e-09 1.3187804e-08 2.119484e-08 -408.5031 0 Loop time of 40.8091 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 = -408.498499446 -408.503102149 -408.503102149 Force two-norm initial, final = 1.29145 2.47413e-11 Force max component initial, final = 1.16604 1.80482e-11 Final line search alpha, max atom move = 1 1.80482e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.618 | 37.618 | 37.618 | 0.0 | 92.18 Neigh | 1.0735 | 1.0735 | 1.0735 | 0.0 | 2.63 Comm | 0.63431 | 0.63431 | 0.63431 | 0.0 | 1.55 Output | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.04 Modify | 0.023115 | 0.023115 | 0.023115 | 0.0 | 0.06 Other | | 1.443 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 94 Dangerous builds = 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 : 1576570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576570 -408.38979 -408.38979 223.19717 -418.95143 -54.412601 1142.9556 -408.38979 0 1576600 -408.39276 -408.39276 35.977795 -22.765189 56.064952 74.633623 -408.39276 0 1576700 -408.39297 -408.39297 1.32892 3.2916832 0.21115581 0.48392108 -408.39297 0 1576800 -408.39297 -408.39297 -0.89345888 -2.5811424 -0.39527493 0.29604071 -408.39297 0 1576900 -408.39297 -408.39297 -0.27015784 0.51331654 0.26554686 -1.5893369 -408.39297 0 1577000 -408.39297 -408.39297 -0.10900475 -0.24980091 -0.14704002 0.069826681 -408.39297 0 1577086 -408.39297 -408.39297 -0.00019655226 -0.015501831 0.021511747 -0.0065995728 -408.39297 0 Loop time of 24.1418 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 = -408.389794756 -408.392966541 -408.392966541 Force two-norm initial, final = 1.08122 2.47374e-05 Force max component initial, final = 0.973638 1.83279e-05 Final line search alpha, max atom move = 1 1.83279e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.246 | 22.246 | 22.246 | 0.0 | 92.15 Neigh | 0.65287 | 0.65287 | 0.65287 | 0.0 | 2.70 Comm | 0.29362 | 0.29362 | 0.29362 | 0.0 | 1.22 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.09 Other | | 0.9266 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577086 -408.30559 -408.30559 173.86732 -332.4417 -36.977469 891.02114 -408.30559 0 1577100 -408.30719 -408.30719 -22.99121 3.7817253 -56.689595 -16.065759 -408.30719 0 1577200 -408.3075 -408.3075 -1.6813726 -0.95878973 -2.823819 -1.2615092 -408.3075 0 1577300 -408.3075 -408.3075 -0.40037545 0.019582038 -0.57362324 -0.64708516 -408.3075 0 1577400 -408.3075 -408.3075 -0.24048113 -0.59349056 -0.017858168 -0.11009465 -408.3075 0 1577500 -408.3075 -408.3075 -0.068953932 -0.073040646 -0.061423693 -0.072397457 -408.3075 0 1577600 -408.3075 -408.3075 -0.0016248528 -0.0003068225 3.192009e-05 -0.0045996559 -408.3075 0 1577700 -408.3075 -408.3075 1.5253573e-06 1.4632134e-05 2.1809802e-05 -3.1865865e-05 -408.3075 0 1577800 -408.3075 -408.3075 1.5777483e-07 -7.6808924e-06 9.2564863e-06 -1.1022694e-06 -408.3075 0 1577833 -408.3075 -408.3075 -3.1588488e-08 6.4218597e-08 -1.1945664e-07 -3.9527422e-08 -408.3075 0 Loop time of 34.5954 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 = -408.305585942 -408.307501987 -408.307501987 Force two-norm initial, final = 0.844139 5.5e-10 Force max component initial, final = 0.759191 1.22739e-10 Final line search alpha, max atom move = 1 1.22739e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.156 | 32.156 | 32.156 | 0.0 | 92.95 Neigh | 0.63008 | 0.63008 | 0.63008 | 0.0 | 1.82 Comm | 0.48891 | 0.48891 | 0.48891 | 0.0 | 1.41 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.002408 | 0.002408 | 0.002408 | 0.0 | 0.01 Other | | 1.318 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 54 Dangerous builds = 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 : 1577833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577833 -408.24717 -408.24717 121.82831 -232.15669 -23.358301 620.99992 -408.24717 0 1577900 -408.24809 -408.24809 -0.49857353 -3.9776154 -4.7826944 7.2645892 -408.24809 0 1578000 -408.24811 -408.24811 2.4654509 2.9787048 0.13632188 4.2813261 -408.24811 0 1578100 -408.24811 -408.24811 -0.25303934 0.66619268 -1.1643837 -0.26092695 -408.24811 0 1578200 -408.24811 -408.24811 -0.031475606 -0.49101478 0.40283385 -0.0062458865 -408.24811 0 1578300 -408.24811 -408.24811 -0.00092345749 -0.026559067 -0.016416426 0.04020512 -408.24811 0 1578400 -408.24811 -408.24811 5.0112382e-05 1.0275217e-05 6.7255096e-05 7.2806832e-05 -408.24811 0 1578432 -408.24811 -408.24811 -6.3716806e-06 -5.1186437e-07 3.2490054e-06 -2.1852183e-05 -408.24811 0 Loop time of 27.7038 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 = -408.247173639 -408.248106629 -408.248106629 Force two-norm initial, final = 0.588356 2.12193e-08 Force max component initial, final = 0.529212 1.86215e-08 Final line search alpha, max atom move = 1 1.86215e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.842 | 25.842 | 25.842 | 0.0 | 93.28 Neigh | 0.49888 | 0.49888 | 0.49888 | 0.0 | 1.80 Comm | 0.28032 | 0.28032 | 0.28032 | 0.0 | 1.01 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 1.081 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 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 : 1578432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578432 -408.21536 -408.21536 63.587122 -130.08577 -13.793616 334.64075 -408.21536 0 1578500 -408.21564 -408.21564 -1.6840118 -10.17724 1.0337688 4.0914356 -408.21564 0 1578600 -408.21564 -408.21564 1.3441968 0.88003274 1.2621202 1.8904374 -408.21564 0 1578700 -408.21564 -408.21564 -0.25049918 -0.27492062 -0.75816656 0.28158962 -408.21564 0 1578800 -408.21564 -408.21564 -0.018543798 0.061603965 -0.062194509 -0.055040851 -408.21564 0 1578846 -408.21564 -408.21564 -0.022929136 -0.015702 -0.025556918 -0.027528491 -408.21564 0 Loop time of 19.0774 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 = -408.215357782 -408.215643736 -408.215643736 Force two-norm initial, final = 0.319246 3.49529e-05 Force max component initial, final = 0.285214 2.34619e-05 Final line search alpha, max atom move = 1 2.34619e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 93.69 Neigh | 0.26331 | 0.26331 | 0.26331 | 0.0 | 1.38 Comm | 0.14423 | 0.14423 | 0.14423 | 0.0 | 0.76 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.7943 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578846 -408.21052 -408.21052 11.842444 -17.311881 -2.5938582 55.43307 -408.21052 0 1578900 -408.21054 -408.21054 -1.7438743 3.9204569 -5.4711543 -3.6809256 -408.21054 0 1579000 -408.21054 -408.21054 0.28370114 1.0050361 0.3356365 -0.48956922 -408.21054 0 1579100 -408.21054 -408.21054 -0.049285812 -0.081892197 -0.20788991 0.14192467 -408.21054 0 1579200 -408.21054 -408.21054 -0.025544892 -0.039434444 0.013830127 -0.051030358 -408.21054 0 1579300 -408.21054 -408.21054 -0.024655529 -0.021412135 -0.024174908 -0.028379545 -408.21054 0 1579400 -408.21054 -408.21054 -0.00010733302 -9.224008e-05 0.00014544767 -0.00037520665 -408.21054 0 1579451 -408.21054 -408.21054 4.0312114e-05 6.2767963e-05 2.03308e-05 3.7837578e-05 -408.21054 0 Loop time of 27.5796 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 = -408.210519464 -408.210541668 -408.210541668 Force two-norm initial, final = 0.0554813 1.09878e-07 Force max component initial, final = 0.0472486 5.35014e-08 Final line search alpha, max atom move = 1 5.35014e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 94.32 Neigh | 0.052718 | 0.052718 | 0.052718 | 0.0 | 0.19 Comm | 0.55379 | 0.55379 | 0.55379 | 0.0 | 2.01 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0019383 | 0.0019383 | 0.0019383 | 0.0 | 0.01 Other | | 0.9565 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579451 -408.23272 -408.23272 -43.427651 89.663591 7.3042876 -227.25083 -408.23272 0 1579500 -408.23285 -408.23285 -14.737144 -19.757765 -32.9152 8.4615328 -408.23285 0 1579600 -408.23286 -408.23286 -2.4818185 -1.9478718 -5.0486908 -0.4488929 -408.23286 0 1579700 -408.23286 -408.23286 -0.48592826 -0.77243399 1.3514689 -2.0368196 -408.23286 0 1579800 -408.23286 -408.23286 0.38896923 -0.61405906 1.004693 0.77627379 -408.23286 0 1579900 -408.23286 -408.23286 0.013597695 -0.035309345 0.079844236 -0.0037418061 -408.23286 0 1579976 -408.23286 -408.23286 0.0013616513 0.001843665 0.00082717657 0.0014141125 -408.23286 0 Loop time of 24.3156 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 = -408.232716197 -408.232858653 -408.232858653 Force two-norm initial, final = 0.217612 2.17502e-06 Force max component initial, final = 0.1937 1.57135e-06 Final line search alpha, max atom move = 1 1.57135e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 92.66 Neigh | 0.42541 | 0.42541 | 0.42541 | 0.0 | 1.75 Comm | 0.35362 | 0.35362 | 0.35362 | 0.0 | 1.45 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 1.003 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579976 -408.28168 -408.28168 -97.351431 194.54609 16.114289 -502.71467 -408.28168 0 1580000 -408.28223 -408.28223 14.373364 -48.75807 91.415213 0.46294976 -408.28223 0 1580100 -408.28232 -408.28232 5.0101466 3.7902742 9.4670424 1.7731232 -408.28232 0 1580200 -408.28232 -408.28232 -0.39662337 1.1318656 -2.1666542 -0.1550815 -408.28232 0 1580300 -408.28232 -408.28232 -0.61729025 -0.75014052 -0.68961251 -0.41211773 -408.28232 0 1580400 -408.28232 -408.28232 0.026641198 0.057024545 -0.098601939 0.12150099 -408.28232 0 1580500 -408.28232 -408.28232 -0.0034558988 -0.0059114197 0.0019555937 -0.0064118703 -408.28232 0 1580600 -408.28232 -408.28232 -0.00022388171 -0.00054505408 -0.00024240558 0.00011581453 -408.28232 0 1580700 -408.28232 -408.28232 -6.7059163e-06 -8.6898744e-06 -9.1287616e-06 -2.299113e-06 -408.28232 0 1580800 -408.28232 -408.28232 1.9580002e-08 1.3753062e-08 1.5890292e-08 2.9096652e-08 -408.28232 0 1580824 -408.28232 -408.28232 1.068193e-08 1.5072865e-09 6.6540924e-09 2.3884412e-08 -408.28232 0 Loop time of 39.1281 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 = -408.281680681 -408.28231874 -408.28231874 Force two-norm initial, final = 0.47832 2.47554e-11 Force max component initial, final = 0.428476 2.0358e-11 Final line search alpha, max atom move = 1 2.0358e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.442 | 36.442 | 36.442 | 0.0 | 93.14 Neigh | 0.66058 | 0.66058 | 0.66058 | 0.0 | 1.69 Comm | 0.49162 | 0.49162 | 0.49162 | 0.0 | 1.26 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 0.01 Other | | 1.53 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71270 ave 71270 max 71270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71270 Ave neighs/atom = 614.397 Neighbor list builds = 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 : 1580824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580824 -408.35675 -408.35675 -152.13947 284.3846 26.745449 -767.54847 -408.35675 0 1580900 -408.35819 -408.35819 16.603774 64.195924 37.649617 -52.034219 -408.35819 0 1581000 -408.35823 -408.35823 -2.0727706 -1.3899099 -2.9810865 -1.8473155 -408.35823 0 1581100 -408.35823 -408.35823 0.28967972 -0.04349955 0.55544298 0.35709574 -408.35823 0 1581200 -408.35823 -408.35823 0.038885706 0.090093804 -0.083677627 0.11024094 -408.35823 0 1581300 -408.35823 -408.35823 0.019457142 0.030698473 -0.012115349 0.039788301 -408.35823 0 1581400 -408.35823 -408.35823 0.0019999809 0.0015180183 0.0015330263 0.002948898 -408.35823 0 1581500 -408.35823 -408.35823 0.00065840522 0.00054539305 0.00059196515 0.00083785744 -408.35823 0 1581600 -408.35823 -408.35823 6.9065874e-08 8.4115001e-08 5.1713947e-08 7.1368674e-08 -408.35823 0 1581700 -408.35823 -408.35823 -3.8771299e-09 -3.9409235e-09 -3.8399181e-09 -3.8505482e-09 -408.35823 0 1581707 -408.35823 -408.35823 3.3729327e-08 3.9832649e-08 3.0241005e-08 3.1114326e-08 -408.35823 0 Loop time of 41.0831 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.356750201 -408.358229562 -408.358229562 Force two-norm initial, final = 0.726141 5.37427e-11 Force max component initial, final = 0.654134 3.39381e-11 Final line search alpha, max atom move = 1 3.39381e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.132 | 38.132 | 38.132 | 0.0 | 92.82 Neigh | 0.92293 | 0.92293 | 0.92293 | 0.0 | 2.25 Comm | 0.45824 | 0.45824 | 0.45824 | 0.0 | 1.12 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.023137 | 0.023137 | 0.023137 | 0.0 | 0.06 Other | | 1.546 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71310 ave 71310 max 71310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71310 Ave neighs/atom = 614.741 Neighbor list builds = 80 Dangerous builds = 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 : 1581707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581707 -408.45685 -408.45685 -194.74648 372.92506 45.160604 -1002.3251 -408.45685 0 1581800 -408.45938 -408.45938 47.567164 19.344274 52.390255 70.966961 -408.45938 0 1581900 -408.45944 -408.45944 2.2803702 0.0012333209 4.7789084 2.0609688 -408.45944 0 1582000 -408.45944 -408.45944 -0.67674831 -1.4302417 0.49391721 -1.0939204 -408.45944 0 1582100 -408.45944 -408.45944 0.0098127001 -0.060107427 0.03096233 0.058583198 -408.45944 0 1582200 -408.45944 -408.45944 0.0076064415 -0.0082675203 0.007818864 0.023267981 -408.45944 0 1582300 -408.45944 -408.45944 0.00085083174 -0.00041922623 0.0029268027 4.4918792e-05 -408.45944 0 1582400 -408.45944 -408.45944 3.9205172e-05 0.00014035384 7.2533783e-05 -9.5272109e-05 -408.45944 0 1582475 -408.45944 -408.45944 -9.1121893e-07 -1.479618e-06 -4.2472354e-07 -8.293152e-07 -408.45944 0 Loop time of 35.813 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.456854828 -408.459438332 -408.459438332 Force two-norm initial, final = 0.949492 1.61187e-09 Force max component initial, final = 0.854086 1.26036e-09 Final line search alpha, max atom move = 1 1.26036e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.884 | 32.884 | 32.884 | 0.0 | 91.82 Neigh | 0.91623 | 0.91623 | 0.91623 | 0.0 | 2.56 Comm | 0.49876 | 0.49876 | 0.49876 | 0.0 | 1.39 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 0.01 Other | | 1.511 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 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 : 1582475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582475 -408.58023 -408.58023 -243.32983 432.12621 62.996297 -1225.112 -408.58023 0 1582500 -408.58357 -408.58357 -21.801009 27.406609 84.005574 -176.81521 -408.58357 0 1582600 -408.5841 -408.5841 2.1219971 13.098955 -10.624395 3.8914312 -408.5841 0 1582700 -408.58413 -408.58413 -1.1393019 -1.552326 1.0723822 -2.9379619 -408.58413 0 1582800 -408.58413 -408.58413 -0.060196351 0.0049493925 -0.1862873 0.00074885943 -408.58413 0 1582900 -408.58413 -408.58413 -0.033525211 -0.052578066 -0.011036156 -0.03696141 -408.58413 0 1583000 -408.58413 -408.58413 -0.00016381681 -0.00025162992 -0.00034520634 0.00010538582 -408.58413 0 1583043 -408.58413 -408.58413 1.2456601e-05 -9.5921639e-05 0.00017254682 -3.9255374e-05 -408.58413 0 Loop time of 26.9349 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 = -408.580229634 -408.584127191 -408.584127191 Force two-norm initial, final = 1.15385 1.82808e-07 Force max component initial, final = 1.04371 1.46972e-07 Final line search alpha, max atom move = 1 1.46972e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.577 | 24.577 | 24.577 | 0.0 | 91.25 Neigh | 1.0332 | 1.0332 | 1.0332 | 0.0 | 3.84 Comm | 0.35346 | 0.35346 | 0.35346 | 0.0 | 1.31 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.08 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.08 Other | | 0.9279 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71406 ave 71406 max 71406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71406 Ave neighs/atom = 615.569 Neighbor list builds = 86 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583043 -408.72435 -408.72435 -280.11489 479.19153 86.915549 -1406.4517 -408.72435 0 1583100 -408.72928 -408.72928 48.557994 46.276259 143.12612 -43.728393 -408.72928 0 1583200 -408.7296 -408.7296 6.578477 -13.761899 23.802273 9.6950563 -408.7296 0 1583300 -408.7296 -408.7296 0.058516744 -0.6143452 -1.1728412 1.9627366 -408.7296 0 1583400 -408.7296 -408.7296 -0.032703798 0.1267106 -0.51404849 0.2892265 -408.7296 0 1583500 -408.7296 -408.7296 0.12589531 0.037134072 0.19375113 0.14680074 -408.7296 0 1583600 -408.7296 -408.7296 0.036939397 -0.037293682 0.15751899 -0.0094071189 -408.7296 0 1583700 -408.7296 -408.7296 0.017179957 0.0007518352 0.082673356 -0.031885319 -408.7296 0 1583800 -408.7296 -408.7296 0.0013228546 0.0012801422 0.0012499585 0.001438463 -408.7296 0 1583900 -408.7296 -408.7296 1.152008e-09 -1.0827695e-08 -2.9268749e-08 4.3552468e-08 -408.7296 0 1583905 -408.7296 -408.7296 1.6615698e-07 1.0573356e-06 3.3184238e-08 -5.9204891e-07 -408.7296 0 Loop time of 40.4875 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 = -408.724347397 -408.729603195 -408.729603195 Force two-norm initial, final = 1.32113 1.03729e-09 Force max component initial, final = 1.19791 9.00122e-10 Final line search alpha, max atom move = 1 9.00122e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.163 | 37.163 | 37.163 | 0.0 | 91.79 Neigh | 1.1745 | 1.1745 | 1.1745 | 0.0 | 2.90 Comm | 0.63854 | 0.63854 | 0.63854 | 0.0 | 1.58 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0027556 | 0.0027556 | 0.0027556 | 0.0 | 0.01 Other | | 1.508 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71430 ave 71430 max 71430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71430 Ave neighs/atom = 615.776 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 : 1583905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583905 -408.88551 -408.88551 -307.48184 501.21831 118.1087 -1541.7725 -408.88551 0 1584000 -408.89189 -408.89189 -51.256993 -40.955733 -163.47204 50.656794 -408.89189 0 1584100 -408.89201 -408.89201 2.7117469 4.2578194 1.5954306 2.2819908 -408.89201 0 1584200 -408.89201 -408.89201 0.81995782 0.48676518 1.1452257 0.82788253 -408.89201 0 1584300 -408.89201 -408.89201 0.035668596 0.047638865 0.034072913 0.025294012 -408.89201 0 1584400 -408.89201 -408.89201 0.00023939182 0.00016318349 -6.3304885e-06 0.00056132246 -408.89201 0 1584452 -408.89201 -408.89201 1.0669901e-05 2.3497671e-05 -2.9111972e-06 1.142323e-05 -408.89201 0 Loop time of 26.207 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 = -408.885512312 -408.892010051 -408.892010051 Force two-norm initial, final = 1.44395 3.3815e-08 Force max component initial, final = 1.3128 1.99973e-08 Final line search alpha, max atom move = 1 1.99973e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.745 | 23.745 | 23.745 | 0.0 | 90.60 Neigh | 1.2637 | 1.2637 | 1.2637 | 0.0 | 4.82 Comm | 0.34101 | 0.34101 | 0.34101 | 0.0 | 1.30 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.08 Other | | 0.8353 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1584452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584452 -409.0587 -409.0587 -325.18236 492.34828 155.37767 -1623.273 -409.0587 0 1584500 -409.06556 -409.06556 -39.510474 -140.74345 63.375923 -41.163891 -409.06556 0 1584600 -409.0661 -409.0661 11.883892 24.257861 -17.20531 28.599126 -409.0661 0 1584700 -409.06612 -409.06612 2.0634896 2.9549936 7.6474862 -4.412011 -409.06612 0 1584800 -409.06612 -409.06612 3.2128221 -0.39555441 4.721834 5.3121869 -409.06612 0 1584900 -409.06612 -409.06612 0.018209255 0.43466949 -0.16249967 -0.21754206 -409.06612 0 1585000 -409.06612 -409.06612 -0.04664803 -0.088092909 -0.013138387 -0.038712795 -409.06612 0 1585100 -409.06612 -409.06612 -0.015340664 -0.026624512 -0.0092646153 -0.010132865 -409.06612 0 1585184 -409.06612 -409.06612 -9.4218599e-05 -0.0010397816 -0.00088545264 0.0016425785 -409.06612 0 Loop time of 34.7434 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.058698538 -409.066118407 -409.066118407 Force two-norm initial, final = 1.51454 2.63904e-06 Force max component initial, final = 1.38178 1.39849e-06 Final line search alpha, max atom move = 1 1.39849e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.441 | 31.441 | 31.441 | 0.0 | 90.49 Neigh | 1.4625 | 1.4625 | 1.4625 | 0.0 | 4.21 Comm | 0.50004 | 0.50004 | 0.50004 | 0.0 | 1.44 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.018486 | 0.018486 | 0.018486 | 0.0 | 0.05 Other | | 1.321 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 124 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585184 -409.23734 -409.23734 -331.37703 446.34646 203.23174 -1643.7093 -409.23734 0 1585200 -409.24381 -409.24381 -143.23541 -299.29152 -16.395556 -114.01914 -409.24381 0 1585300 -409.24514 -409.24514 10.612504 -4.8164253 70.722818 -34.06888 -409.24514 0 1585400 -409.24516 -409.24516 1.1976629 3.7480339 -1.4406224 1.2855773 -409.24516 0 1585500 -409.24516 -409.24516 0.039866714 0.21767938 -0.43026333 0.33218409 -409.24516 0 1585600 -409.24516 -409.24516 0.023093978 0.020797733 0.029124967 0.019359233 -409.24516 0 1585700 -409.24516 -409.24516 0.0018075999 0.00011231233 0.0037077706 0.0016027168 -409.24516 0 1585800 -409.24516 -409.24516 4.8668154e-06 -3.1072801e-06 1.2923871e-05 4.7838559e-06 -409.24516 0 1585854 -409.24516 -409.24516 1.5119796e-06 2.2077378e-06 1.5406848e-06 7.8751624e-07 -409.24516 0 Loop time of 31.3575 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 = -409.237337239 -409.245156355 -409.245156355 Force two-norm initial, final = 1.52651 3.9458e-09 Force max component initial, final = 1.39874 1.87767e-09 Final line search alpha, max atom move = 1 1.87767e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.01 | 29.01 | 29.01 | 0.0 | 92.51 Neigh | 0.9367 | 0.9367 | 0.9367 | 0.0 | 2.99 Comm | 0.36882 | 0.36882 | 0.36882 | 0.0 | 1.18 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.018071 | 0.018071 | 0.018071 | 0.0 | 0.06 Other | | 1.024 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1585854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585854 -409.41326 -409.41326 -323.02718 357.18119 259.73247 -1585.9952 -409.41326 0 1585900 -409.42035 -409.42035 27.637894 2.8314382 93.90185 -13.819607 -409.42035 0 1586000 -409.42073 -409.42073 22.754691 29.469093 6.2410468 32.553934 -409.42073 0 1586100 -409.42076 -409.42076 -2.8831786 3.215098 -10.607143 -1.2574908 -409.42076 0 1586200 -409.42076 -409.42076 -0.43627231 1.4581451 0.42104949 -3.1880115 -409.42076 0 1586300 -409.42076 -409.42076 -0.72841666 -0.46607049 -0.92999683 -0.78918265 -409.42076 0 1586400 -409.42076 -409.42076 0.96158087 1.2976502 0.74379644 0.84329595 -409.42076 0 1586500 -409.42076 -409.42076 -0.064937718 -0.099374032 -0.15002857 0.054589446 -409.42076 0 1586591 -409.42076 -409.42076 -0.051774497 -0.022344859 -0.14002777 0.0070491367 -409.42076 0 Loop time of 35.0891 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 = -409.413256991 -409.420761273 -409.420761273 Force two-norm initial, final = 1.46684 0.000121288 Force max component initial, final = 1.34922 0.000119086 Final line search alpha, max atom move = 1 0.000119086 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.766 | 31.766 | 31.766 | 0.0 | 90.53 Neigh | 1.543 | 1.543 | 1.543 | 0.0 | 4.40 Comm | 0.5746 | 0.5746 | 0.5746 | 0.0 | 1.64 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 1.204 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 136 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 : 1586591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586591 -409.577 -409.577 -298.77649 232.74254 323.52739 -1452.5994 -409.577 0 1586600 -409.58183 -409.58183 -138.41343 2.5091326 -81.915137 -335.83427 -409.58183 0 1586700 -409.58341 -409.58341 -26.055118 -59.745017 66.911428 -85.331766 -409.58341 0 1586800 -409.58345 -409.58345 3.0829695 1.6982286 0.86840432 6.6822755 -409.58345 0 1586900 -409.58345 -409.58345 0.72796971 2.8275506 0.2977333 -0.94137476 -409.58345 0 1587000 -409.58345 -409.58345 -0.1999836 -0.77295426 -0.078892884 0.25189633 -409.58345 0 1587100 -409.58345 -409.58345 -0.018641775 0.0099192146 -0.020112479 -0.045732062 -409.58345 0 1587200 -409.58345 -409.58345 -0.0088165034 -0.00072831342 -0.05925204 0.033530843 -409.58345 0 1587300 -409.58345 -409.58345 0.00095697085 -0.0066467246 0.014078819 -0.0045611815 -409.58345 0 1587400 -409.58345 -409.58345 2.5274927e-09 -8.9717837e-07 -1.0303349e-06 1.9350957e-06 -409.58345 0 1587500 -409.58345 -409.58345 -1.1618735e-08 7.0675701e-09 -1.5173545e-08 -2.6750231e-08 -409.58345 0 1587561 -409.58345 -409.58345 4.0663926e-11 -1.9533222e-09 1.2648551e-09 8.1045884e-10 -409.58345 0 Loop time of 44.9269 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 = -409.576996009 -409.583451454 -409.583451454 Force two-norm initial, final = 1.34287 2.67205e-12 Force max component initial, final = 1.23538 1.66051e-12 Final line search alpha, max atom move = 1 1.66051e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.535 | 41.535 | 41.535 | 0.0 | 92.45 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 2.28 Comm | 0.50245 | 0.50245 | 0.50245 | 0.0 | 1.12 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 1.864 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1587561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587561 -409.71869 -409.71869 -255.35439 75.341935 393.0105 -1234.4156 -409.71869 0 1587600 -409.72321 -409.72321 -82.418913 -150.18108 -46.439574 -50.636084 -409.72321 0 1587700 -409.72348 -409.72348 5.0028428 9.4699542 -3.483258 9.0218324 -409.72348 0 1587800 -409.72349 -409.72349 -1.0373163 -0.88443895 1.5726277 -3.8001377 -409.72349 0 1587900 -409.72349 -409.72349 -0.39671826 -2.0116415 1.0351105 -0.21362382 -409.72349 0 1588000 -409.72349 -409.72349 1.0546094 1.0382132 0.69251537 1.4330997 -409.72349 0 1588100 -409.72349 -409.72349 -0.45014507 -0.81503113 -0.41038362 -0.12502046 -409.72349 0 1588200 -409.72349 -409.72349 0.064838225 0.11836093 -0.0795446 0.15569835 -409.72349 0 1588300 -409.72349 -409.72349 0.00016925126 0.0062969713 -0.0054820062 -0.00030721129 -409.72349 0 1588400 -409.72349 -409.72349 -2.5876682e-07 -8.2035385e-06 7.1945633e-06 2.3267474e-07 -409.72349 0 1588411 -409.72349 -409.72349 -8.7539347e-08 -3.8597745e-07 1.8605322e-07 -6.2693813e-08 -409.72349 0 Loop time of 39.4624 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 = -409.718686285 -409.723487996 -409.723487996 Force two-norm initial, final = 1.15649 5.26436e-10 Force max component initial, final = 1.04955 3.28077e-10 Final line search alpha, max atom move = 1 3.28077e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.343 | 36.343 | 36.343 | 0.0 | 92.10 Neigh | 0.9821 | 0.9821 | 0.9821 | 0.0 | 2.49 Comm | 0.56236 | 0.56236 | 0.56236 | 0.0 | 1.43 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.01 Other | | 1.572 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71654 ave 71654 max 71654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71654 Ave neighs/atom = 617.707 Neighbor list builds = 83 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 : 1588411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588411 -409.82938 -409.82938 -200.72067 -111.25471 463.14426 -954.05155 -409.82938 0 1588500 -409.83226 -409.83226 -5.8281575 16.605794 -16.204371 -17.885895 -409.83226 0 1588600 -409.83233 -409.83233 0.51909737 0.20036137 -1.6593203 3.0162511 -409.83233 0 1588700 -409.83233 -409.83233 -0.33924624 0.45933538 -0.814288 -0.66278609 -409.83233 0 1588800 -409.83233 -409.83233 -0.19144611 -0.069205456 0.06133628 -0.56646917 -409.83233 0 1588900 -409.83233 -409.83233 -0.0051139361 -0.0059547459 -0.0050015185 -0.0043855441 -409.83233 0 1589000 -409.83233 -409.83233 0.00011767781 -4.5185597e-05 0.00010010855 0.00029811048 -409.83233 0 1589100 -409.83233 -409.83233 -2.8389676e-06 -1.728185e-05 2.5820837e-05 -1.705589e-05 -409.83233 0 1589200 -409.83233 -409.83233 3.0683424e-09 1.4284102e-09 4.9448172e-09 2.8317999e-09 -409.83233 0 1589300 -409.83233 -409.83233 2.6251729e-11 2.392614e-09 2.3105398e-09 -4.6243986e-09 -409.83233 0 1589321 -409.83233 -409.83233 1.693565e-09 2.5751527e-09 -4.9953607e-09 7.5009031e-09 -409.83233 0 Loop time of 42.1542 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829381798 -409.832331181 -409.832331181 Force two-norm initial, final = 0.945921 8.29101e-12 Force max component initial, final = 0.811005 6.37742e-12 Final line search alpha, max atom move = 1 6.37742e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.895 | 38.895 | 38.895 | 0.0 | 92.27 Neigh | 1.0164 | 1.0164 | 1.0164 | 0.0 | 2.41 Comm | 0.49143 | 0.49143 | 0.49143 | 0.0 | 1.17 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.043007 | 0.043007 | 0.043007 | 0.0 | 0.10 Other | | 1.707 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 1589321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589321 -409.90291 -409.90291 -134.41476 -301.09776 524.02552 -626.17205 -409.90291 0 1589400 -409.90424 -409.90424 -0.21641628 -4.7371476 -2.893932 6.9818307 -409.90424 0 1589500 -409.90427 -409.90427 -1.2427365 -3.5361493 2.0835761 -2.2756362 -409.90427 0 1589600 -409.90427 -409.90427 2.4810039 1.5069113 1.5888817 4.3472188 -409.90427 0 1589700 -409.90427 -409.90427 0.0024472653 -2.3046923e-05 0.014361921 -0.0069970782 -409.90427 0 1589800 -409.90427 -409.90427 0.00023591667 0.010486458 -0.0039818886 -0.0057968197 -409.90427 0 1589900 -409.90427 -409.90427 3.9492398e-06 7.367118e-06 -1.8855843e-05 2.3336445e-05 -409.90427 0 1590000 -409.90427 -409.90427 2.3089573e-08 3.4935591e-07 -2.3682736e-07 -4.3259829e-08 -409.90427 0 1590100 -409.90427 -409.90427 1.3309515e-08 -4.8972134e-08 5.4777053e-08 3.4123626e-08 -409.90427 0 1590177 -409.90427 -409.90427 -2.4768152e-09 -3.7390099e-09 -2.3507126e-09 -1.3407232e-09 -409.90427 0 Loop time of 39.6691 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 = -409.902910231 -409.904273236 -409.904273236 Force two-norm initial, final = 0.761311 5.27354e-12 Force max component initial, final = 0.532202 3.17802e-12 Final line search alpha, max atom move = 1 3.17802e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.588 | 36.588 | 36.588 | 0.0 | 92.23 Neigh | 1.0361 | 1.0361 | 1.0361 | 0.0 | 2.61 Comm | 0.54656 | 0.54656 | 0.54656 | 0.0 | 1.38 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.059082 | 0.059082 | 0.059082 | 0.0 | 0.15 Other | | 1.439 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 1590177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590177 -409.93735 -409.93735 -63.181097 -471.71623 572.03393 -289.86099 -409.93735 0 1590200 -409.93774 -409.93774 24.865133 86.086431 51.583424 -63.074456 -409.93774 0 1590300 -409.93778 -409.93778 0.75486157 1.2231252 0.87045316 0.1710063 -409.93778 0 1590400 -409.93778 -409.93778 0.0017091881 0.055171994 -0.010252421 -0.039792009 -409.93778 0 1590500 -409.93778 -409.93778 0.035050566 0.068085962 0.030659474 0.0064062621 -409.93778 0 1590600 -409.93778 -409.93778 -2.2249899e-05 -1.3532447e-05 -1.7163621e-06 -5.1500888e-05 -409.93778 0 1590665 -409.93778 -409.93778 -5.4514537e-08 -2.8529215e-08 -6.8848599e-08 -6.6165797e-08 -409.93778 0 Loop time of 22.5947 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93735433 -409.937776401 -409.937776401 Force two-norm initial, final = 0.682119 9.24684e-11 Force max component initial, final = 0.486138 5.84896e-11 Final line search alpha, max atom move = 1 5.84896e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.936 | 20.936 | 20.936 | 0.0 | 92.66 Neigh | 0.4439 | 0.4439 | 0.4439 | 0.0 | 1.96 Comm | 0.27919 | 0.27919 | 0.27919 | 0.0 | 1.24 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.01 Other | | 0.9337 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 1590665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590665 -409.93561 -409.93561 3.358485 -607.15909 595.98366 21.250886 -409.93561 0 1590700 -409.9358 -409.9358 2.9193605 2.2334246 2.2249904 4.2996665 -409.9358 0 1590800 -409.9358 -409.9358 0.71247819 -0.032490112 1.0971002 1.0728245 -409.9358 0 1590900 -409.9358 -409.9358 -0.46424368 0.29927257 -0.44190785 -1.2500958 -409.9358 0 1591000 -409.9358 -409.9358 0.23644814 0.52832174 0.14571743 0.03530527 -409.9358 0 1591100 -409.9358 -409.9358 0.0097041126 0.012639211 0.027972215 -0.011499089 -409.9358 0 1591200 -409.9358 -409.9358 4.5563584e-05 1.6291478e-05 5.6275696e-05 6.4123578e-05 -409.9358 0 1591231 -409.9358 -409.9358 -0.00033251406 -0.00040193375 -0.00025601271 -0.00033959573 -409.9358 0 Loop time of 25.6803 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 = -409.935608867 -409.935801045 -409.935801045 Force two-norm initial, final = 0.723633 5.03242e-07 Force max component initial, final = 0.515965 3.41679e-07 Final line search alpha, max atom move = 1 3.41679e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.234 | 24.234 | 24.234 | 0.0 | 94.37 Neigh | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.47 Comm | 0.29548 | 0.29548 | 0.29548 | 0.0 | 1.15 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.08 Other | | 1.007 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71666 ave 71666 max 71666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71666 Ave neighs/atom = 617.81 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 : 1591231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591231 -409.90462 -409.90462 57.668285 -697.69205 595.36447 275.33244 -409.90462 0 1591300 -409.90506 -409.90506 2.9571498 6.601464 -6.1709778 8.4409631 -409.90506 0 1591400 -409.90506 -409.90506 -0.61441699 -0.068032931 -1.605089 -0.17012902 -409.90506 0 1591500 -409.90506 -409.90506 -0.30372659 -0.37217901 0.11584814 -0.65484889 -409.90506 0 1591600 -409.90506 -409.90506 -0.49488781 -1.4687375 0.071359544 -0.087285519 -409.90506 0 1591700 -409.90506 -409.90506 -0.017351509 -0.0012555999 -0.029390729 -0.021408199 -409.90506 0 1591780 -409.90506 -409.90506 0.00017069959 0.0014126922 -0.0020012735 0.00110068 -409.90506 0 Loop time of 26.3613 on 1 procs for 549 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 = -409.904616672 -409.905062764 -409.905062764 Force two-norm initial, final = 0.817817 3.2855e-06 Force max component initial, final = 0.592901 1.70021e-06 Final line search alpha, max atom move = 1 1.70021e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.501 | 24.501 | 24.501 | 0.0 | 92.94 Neigh | 0.45774 | 0.45774 | 0.45774 | 0.0 | 1.74 Comm | 0.41383 | 0.41383 | 0.41383 | 0.0 | 1.57 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.01 Other | | 0.9868 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 38 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 : 1591780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591780 -409.94616 -409.94616 -76.906987 8.426057 122.44888 -361.5959 -409.94616 0 1591800 -409.94652 -409.94652 -29.486135 21.721416 -86.646813 -23.533006 -409.94652 0 1591900 -409.94659 -409.94659 -0.32199389 2.4603239 -6.8997138 3.4734083 -409.94659 0 1592000 -409.94659 -409.94659 0.85032995 1.3727161 0.024412604 1.1538612 -409.94659 0 1592100 -409.94659 -409.94659 0.014389767 -0.020533424 -0.037233047 0.10093577 -409.94659 0 1592200 -409.94659 -409.94659 -1.6234904e-05 2.7168966e-05 1.4196974e-05 -9.0070653e-05 -409.94659 0 1592300 -409.94659 -409.94659 -3.9923641e-09 -1.5161885e-08 4.647788e-09 -1.4629953e-09 -409.94659 0 1592326 -409.94659 -409.94659 -1.6551331e-09 -1.4676604e-09 -2.2894969e-09 -1.2082419e-09 -409.94659 0 Loop time of 27.1308 on 1 procs for 546 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 = -409.94616441 -409.946593066 -409.946593066 Force two-norm initial, final = 0.340657 4.40663e-12 Force max component initial, final = 0.307299 1.94545e-12 Final line search alpha, max atom move = 1 1.94545e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.104 | 25.104 | 25.104 | 0.0 | 92.53 Neigh | 0.52201 | 0.52201 | 0.52201 | 0.0 | 1.92 Comm | 0.5535 | 0.5535 | 0.5535 | 0.0 | 2.04 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.01 Other | | 0.9494 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1592326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592326 -409.90127 -409.90127 84.828141 -742.73565 600.69309 396.52698 -409.90127 0 1592400 -409.90196 -409.90196 4.6406107 -9.7258631 15.634425 8.0132698 -409.90196 0 1592500 -409.90197 -409.90197 0.2460019 -0.13092413 0.99723563 -0.12830581 -409.90197 0 1592600 -409.90197 -409.90197 0.1637294 0.56158319 0.21591222 -0.28630723 -409.90197 0 1592700 -409.90197 -409.90197 0.071735437 0.14726594 0.087674053 -0.019733679 -409.90197 0 1592800 -409.90197 -409.90197 0.00033187871 0.00030153289 0.00034163428 0.00035246895 -409.90197 0 1592900 -409.90197 -409.90197 -6.3326925e-07 -4.203246e-07 2.2464677e-06 -3.7259509e-06 -409.90197 0 1592963 -409.90197 -409.90197 1.2269457e-07 3.905548e-08 1.977637e-07 1.3126454e-07 -409.90197 0 Loop time of 31.3508 on 1 procs for 637 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 = -409.901269138 -409.901971739 -409.901971739 Force two-norm initial, final = 0.88633 2.26642e-10 Force max component initial, final = 0.63117 1.68015e-10 Final line search alpha, max atom move = 1 1.68015e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.818 | 28.818 | 28.818 | 0.0 | 91.92 Neigh | 0.72701 | 0.72701 | 0.72701 | 0.0 | 2.32 Comm | 0.51783 | 0.51783 | 0.51783 | 0.0 | 1.65 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.01 Other | | 1.286 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 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 : 1592963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592963 -409.84463 -409.84463 110.22652 -722.17196 548.49838 504.35312 -409.84463 0 1593000 -409.84555 -409.84555 -82.254913 -106.89956 -102.58386 -37.281316 -409.84555 0 1593100 -409.84559 -409.84559 -0.46244924 -0.074642617 -0.59518097 -0.71752411 -409.84559 0 1593200 -409.84559 -409.84559 -0.82662888 -0.95484327 -0.82690767 -0.69813571 -409.84559 0 1593300 -409.84559 -409.84559 -0.2897978 -0.33087349 -0.085127671 -0.45339223 -409.84559 0 1593400 -409.84559 -409.84559 0.12410396 0.11212857 0.17176505 0.08841827 -409.84559 0 1593500 -409.84559 -409.84559 0.0011136178 0.0056102904 -0.0030538793 0.00078444231 -409.84559 0 1593600 -409.84559 -409.84559 8.1964023e-05 3.8016304e-05 0.00041169828 -0.00020382252 -409.84559 0 1593700 -409.84559 -409.84559 1.2459345e-07 1.316388e-05 1.1742905e-05 -2.4533004e-05 -409.84559 0 1593800 -409.84559 -409.84559 3.6353756e-09 8.8717539e-09 1.3335252e-08 -1.1300879e-08 -409.84559 0 1593804 -409.84559 -409.84559 1.6268146e-08 1.6675457e-08 1.2789614e-08 1.9339367e-08 -409.84559 0 Loop time of 41.1386 on 1 procs for 841 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 = -409.844632507 -409.845591637 -409.845591637 Force two-norm initial, final = 0.893518 2.55791e-11 Force max component initial, final = 0.613733 1.64339e-11 Final line search alpha, max atom move = 1 1.64339e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.19 | 38.19 | 38.19 | 0.0 | 92.83 Neigh | 0.57005 | 0.57005 | 0.57005 | 0.0 | 1.39 Comm | 0.68752 | 0.68752 | 0.68752 | 0.0 | 1.67 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.01 Other | | 1.687 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593804 -409.78531 -409.78531 115.00426 -660.30815 474.45903 530.86189 -409.78531 0 1593900 -409.7863 -409.7863 3.9635331 1.5451121 3.2348024 7.1106849 -409.7863 0 1594000 -409.7863 -409.7863 -0.92545691 -0.43618855 -0.71224581 -1.6279364 -409.7863 0 1594100 -409.7863 -409.7863 -0.034970507 -0.81734706 -0.13757464 0.85001018 -409.7863 0 1594200 -409.7863 -409.7863 0.0039095266 -0.078225381 0.080204189 0.0097497712 -409.7863 0 1594276 -409.7863 -409.7863 0.0086396926 -0.0032563312 0.023427601 0.0057478082 -409.7863 0 Loop time of 23.2202 on 1 procs for 472 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 = -409.785311951 -409.786303822 -409.786303822 Force two-norm initial, final = 0.839017 2.10646e-05 Force max component initial, final = 0.561204 1.99085e-05 Final line search alpha, max atom move = 1 1.99085e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.683 | 21.683 | 21.683 | 0.0 | 93.38 Neigh | 0.3538 | 0.3538 | 0.3538 | 0.0 | 1.52 Comm | 0.31186 | 0.31186 | 0.31186 | 0.0 | 1.34 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.01 Other | | 0.8694 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594276 -409.73084 -409.73084 109.0748 -553.21686 384.5323 495.90895 -409.73084 0 1594300 -409.73159 -409.73159 -73.004618 -136.81815 -72.363184 -9.832522 -409.73159 0 1594400 -409.73166 -409.73166 -1.4025643 -1.3176382 -1.0304372 -1.8596176 -409.73166 0 1594500 -409.73166 -409.73166 0.020282246 -0.11370073 0.094710882 0.079836581 -409.73166 0 1594600 -409.73166 -409.73166 0.0055917223 0.0096072797 0.0048079583 0.0023599289 -409.73166 0 1594690 -409.73166 -409.73166 -4.1730101e-05 -0.000403448 -0.00020766726 0.00048592495 -409.73166 0 Loop time of 20.3389 on 1 procs for 414 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 = -409.730842923 -409.731661175 -409.731661175 Force two-norm initial, final = 0.724582 6.06627e-07 Force max component initial, final = 0.470226 4.12994e-07 Final line search alpha, max atom move = 1 4.12994e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 93.38 Neigh | 0.32123 | 0.32123 | 0.32123 | 0.0 | 1.58 Comm | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.01 Other | | 0.855 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 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 : 1594690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594690 -409.68696 -409.68696 86.561783 -423.21969 284.23449 398.67055 -409.68696 0 1594700 -409.68737 -409.68737 4.794108 -3.8275783 16.101461 2.1084415 -409.68737 0 1594800 -409.68749 -409.68749 1.2433431 5.1619517 0.53958383 -1.9715064 -409.68749 0 1594900 -409.68749 -409.68749 1.6876888 1.5856451 1.4906882 1.9867332 -409.68749 0 1595000 -409.68749 -409.68749 -0.013480988 -0.22136767 0.028743031 0.15218167 -409.68749 0 1595100 -409.68749 -409.68749 0.0023508192 0.0055306731 -0.0016932377 0.0032150224 -409.68749 0 1595200 -409.68749 -409.68749 1.3669477e-05 1.8187671e-05 2.0495201e-05 2.3255601e-06 -409.68749 0 1595300 -409.68749 -409.68749 2.8417106e-08 -1.6767492e-08 4.323998e-08 5.8778829e-08 -409.68749 0 1595400 -409.68749 -409.68749 -1.1561182e-09 -1.0482222e-09 -1.7615128e-09 -6.5861967e-10 -409.68749 0 1595401 -409.68749 -409.68749 1.9924875e-09 -4.5631783e-10 5.4093068e-09 1.0244735e-09 -409.68749 0 Loop time of 34.6044 on 1 procs for 711 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 = -409.686962594 -409.687486238 -409.687486238 Force two-norm initial, final = 0.561524 5.40015e-12 Force max component initial, final = 0.35976 4.59792e-12 Final line search alpha, max atom move = 1 4.59792e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.145 | 32.145 | 32.145 | 0.0 | 92.89 Neigh | 0.45962 | 0.45962 | 0.45962 | 0.0 | 1.33 Comm | 0.52663 | 0.52663 | 0.52663 | 0.0 | 1.52 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.06 Other | | 1.451 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595401 -409.65772 -409.65772 58.365186 -272.52909 179.19682 268.42783 -409.65772 0 1595500 -409.65796 -409.65796 3.0635151 5.579238 6.3462166 -2.7349093 -409.65796 0 1595600 -409.65796 -409.65796 0.27335276 -0.48605663 0.022572334 1.2835426 -409.65796 0 1595700 -409.65796 -409.65796 -0.53227942 -0.22187624 -0.16104189 -1.2139201 -409.65796 0 1595800 -409.65796 -409.65796 -0.14413467 -0.078850857 -0.40497369 0.051420547 -409.65796 0 1595900 -409.65796 -409.65796 -0.031862355 0.02699572 -0.060047794 -0.06253499 -409.65796 0 1596000 -409.65796 -409.65796 -0.0007332872 -0.008302397 0.0012695999 0.0048329355 -409.65796 0 1596100 -409.65796 -409.65796 -0.00024447852 0.00025113133 -0.0019052708 0.00092070394 -409.65796 0 1596141 -409.65796 -409.65796 -3.4308952e-06 -0.0016650463 -0.0014778595 0.0031326131 -409.65796 0 Loop time of 36.1623 on 1 procs for 740 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 = -409.65772325 -409.657958162 -409.657958162 Force two-norm initial, final = 0.366969 3.27808e-06 Force max component initial, final = 0.23168 2.66295e-06 Final line search alpha, max atom move = 1 2.66295e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.809 | 33.809 | 33.809 | 0.0 | 93.49 Neigh | 0.49142 | 0.49142 | 0.49142 | 0.0 | 1.36 Comm | 0.4732 | 0.4732 | 0.4732 | 0.0 | 1.31 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.018739 | 0.018739 | 0.018739 | 0.0 | 0.05 Other | | 1.37 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1596141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596141 -409.64554 -409.64554 25.025088 -111.32131 74.616783 111.77979 -409.64554 0 1596200 -409.64558 -409.64558 -0.98516029 -0.32704964 -0.64943688 -1.9789943 -409.64558 0 1596300 -409.64559 -409.64559 0.55067949 0.91476891 0.40878545 0.32848411 -409.64559 0 1596400 -409.64559 -409.64559 0.12744319 0.12071231 0.26559125 -0.0039739912 -409.64559 0 1596500 -409.64559 -409.64559 0.087383694 0.045123763 0.27929707 -0.062269755 -409.64559 0 1596600 -409.64559 -409.64559 0.0078296614 0.0033636983 0.00038462019 0.019740666 -409.64559 0 1596700 -409.64559 -409.64559 0.00034465905 -0.00094065561 -0.0013738262 0.0033484589 -409.64559 0 1596800 -409.64559 -409.64559 4.0334536e-05 3.0423774e-05 2.0668105e-05 6.991173e-05 -409.64559 0 1596867 -409.64559 -409.64559 -2.1468732e-06 5.9649144e-06 1.0173107e-06 -1.3422845e-05 -409.64559 0 Loop time of 35.0028 on 1 procs for 726 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 = -409.645539138 -409.645585172 -409.645585172 Force two-norm initial, final = 0.15212 1.27113e-08 Force max component initial, final = 0.0950296 1.14112e-08 Final line search alpha, max atom move = 1 1.14112e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.008 | 33.008 | 33.008 | 0.0 | 94.30 Neigh | 0.1151 | 0.1151 | 0.1151 | 0.0 | 0.33 Comm | 0.53837 | 0.53837 | 0.53837 | 0.0 | 1.54 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.07 Other | | 1.318 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596867 -409.65134 -409.65134 -11.83935 52.560972 -36.057127 -52.021896 -409.65134 0 1596900 -409.65135 -409.65135 1.7592838 1.6078352 -2.5860423 6.2560584 -409.65135 0 1597000 -409.65135 -409.65135 2.2223326 3.9284359 1.8353359 0.90322592 -409.65135 0 1597100 -409.65135 -409.65135 -0.053896109 0.15164871 -0.09644951 -0.21688753 -409.65135 0 1597192 -409.65135 -409.65135 0.013066013 0.003778312 0.028451465 0.0069682605 -409.65135 0 Loop time of 15.744 on 1 procs for 325 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 = -409.651336087 -409.651351492 -409.651351492 Force two-norm initial, final = 0.0726472 3.39166e-05 Force max component initial, final = 0.0446856 2.41887e-05 Final line search alpha, max atom move = 1 2.41887e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 94.10 Neigh | 0.18941 | 0.18941 | 0.18941 | 0.0 | 1.20 Comm | 0.21197 | 0.21197 | 0.21197 | 0.0 | 1.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.5257 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1597192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597192 -409.67467 -409.67467 -44.319969 215.18942 -140.98411 -207.16522 -409.67467 0 1597200 -409.67477 -409.67477 -9.0080622 -24.229079 -18.905506 16.110398 -409.67477 0 1597300 -409.67481 -409.67481 4.1611675 -0.47283014 6.4880152 6.4683174 -409.67481 0 1597400 -409.67481 -409.67481 2.0185266 1.9832458 3.3954984 0.67683568 -409.67481 0 1597500 -409.67481 -409.67481 2.3761447 1.8661942 3.079777 2.182463 -409.67481 0 1597600 -409.67481 -409.67481 0.036031682 0.076988148 -0.029988912 0.061095808 -409.67481 0 1597700 -409.67481 -409.67481 0.01143027 -0.0039071286 0.0029880258 0.035209913 -409.67481 0 1597800 -409.67481 -409.67481 1.5914403e-05 -2.5520236e-05 4.8193017e-05 2.5070429e-05 -409.67481 0 1597900 -409.67481 -409.67481 -5.6131696e-07 -1.4223896e-05 8.5232979e-09 1.2531422e-05 -409.67481 0 1597978 -409.67481 -409.67481 -1.0331382e-07 2.3212078e-07 2.5324809e-07 -7.9531033e-07 -409.67481 0 Loop time of 38.1213 on 1 procs for 786 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 = -409.674665634 -409.674814014 -409.674814014 Force two-norm initial, final = 0.287151 7.39515e-10 Force max component initial, final = 0.182945 6.76164e-10 Final line search alpha, max atom move = 1 6.76164e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.069 | 36.069 | 36.069 | 0.0 | 94.62 Neigh | 0.32695 | 0.32695 | 0.32695 | 0.0 | 0.86 Comm | 0.41019 | 0.41019 | 0.41019 | 0.0 | 1.08 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.002207 | 0.002207 | 0.002207 | 0.0 | 0.01 Other | | 1.313 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597978 -409.71358 -409.71358 -74.543326 366.44702 -241.46408 -348.61292 -409.71358 0 1598000 -409.71395 -409.71395 -3.5583415 -14.28837 15.880675 -12.26733 -409.71395 0 1598100 -409.71399 -409.71399 0.38902871 0.55326911 0.17714614 0.43667089 -409.71399 0 1598200 -409.71399 -409.71399 0.35598249 1.1836701 -0.49674844 0.38102577 -409.71399 0 1598300 -409.71399 -409.71399 0.037668135 0.099515146 -0.085144845 0.098634105 -409.71399 0 1598400 -409.71399 -409.71399 -0.00020748866 0.0069442074 -0.00016997885 -0.0073966945 -409.71399 0 1598500 -409.71399 -409.71399 -1.4441543e-05 -1.3612378e-05 -1.5963039e-05 -1.3749213e-05 -409.71399 0 1598600 -409.71399 -409.71399 -3.7018111e-06 -4.5683416e-06 -2.7413895e-06 -3.7957023e-06 -409.71399 0 1598700 -409.71399 -409.71399 8.9549155e-09 4.6201532e-08 -1.5888927e-08 -3.4478582e-09 -409.71399 0 1598743 -409.71399 -409.71399 4.294901e-09 5.1855902e-09 1.1561472e-08 -3.8623592e-09 -409.71399 0 Loop time of 37.5212 on 1 procs for 765 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.713584042 -409.713990822 -409.713990822 Force two-norm initial, final = 0.486488 1.57883e-11 Force max component initial, final = 0.311527 9.82927e-12 Final line search alpha, max atom move = 1 9.82927e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.341 | 35.341 | 35.341 | 0.0 | 94.19 Neigh | 0.38436 | 0.38436 | 0.38436 | 0.0 | 1.02 Comm | 0.47917 | 0.47917 | 0.47917 | 0.0 | 1.28 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.019031 | 0.019031 | 0.019031 | 0.0 | 0.05 Other | | 1.297 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598743 -409.7646 -409.7646 -96.501417 501.33224 -341.50031 -449.33618 -409.7646 0 1598800 -409.76528 -409.76528 -5.855827 -6.8638597 3.8230577 -14.526679 -409.76528 0 1598900 -409.7653 -409.7653 -1.837061 -1.8363709 -3.1356074 -0.53920475 -409.7653 0 1599000 -409.7653 -409.7653 0.72931844 1.1377412 1.8991768 -0.84896264 -409.7653 0 1599100 -409.7653 -409.7653 0.073176695 0.17869072 0.13553975 -0.094700381 -409.7653 0 1599200 -409.7653 -409.7653 0.0021217537 -0.0035166347 -0.023839771 0.033721666 -409.7653 0 1599300 -409.7653 -409.7653 2.0785485e-05 1.5663156e-05 2.6625463e-05 2.0067835e-05 -409.7653 0 1599400 -409.7653 -409.7653 2.0396822e-07 4.2662439e-07 4.6632755e-07 -2.8104728e-07 -409.7653 0 1599500 -409.7653 -409.7653 -1.2774797e-08 -5.082847e-09 5.8785335e-09 -3.9120076e-08 -409.7653 0 1599600 -409.7653 -409.7653 -1.2146214e-09 3.4781706e-09 -1.1371899e-08 4.2498638e-09 -409.7653 0 1599607 -409.7653 -409.7653 9.194025e-10 2.1954046e-09 4.4613817e-09 -3.8985788e-09 -409.7653 0 Loop time of 42.041 on 1 procs for 864 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 = -409.764597623 -409.765297075 -409.765297075 Force two-norm initial, final = 0.654285 5.67908e-12 Force max component initial, final = 0.426172 3.79286e-12 Final line search alpha, max atom move = 1 3.79286e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.121 | 39.121 | 39.121 | 0.0 | 93.05 Neigh | 0.93015 | 0.93015 | 0.93015 | 0.0 | 2.21 Comm | 0.48201 | 0.48201 | 0.48201 | 0.0 | 1.15 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.0026915 | 0.0026915 | 0.0026915 | 0.0 | 0.01 Other | | 1.505 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1599607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599607 -409.82255 -409.82255 -109.45938 611.82775 -430.80241 -509.40349 -409.82255 0 1599700 -409.82346 -409.82346 11.482398 -1.436752 11.289196 24.59475 -409.82346 0 1599800 -409.82347 -409.82347 3.0361624 8.4989363 -1.211633 1.8211838 -409.82347 0 1599900 -409.82347 -409.82347 -0.68721454 0.22222707 -2.2169756 -0.066895098 -409.82347 0 1600000 -409.82347 -409.82347 -0.3646364 -0.33556663 0.32601308 -1.0843556 -409.82347 0 1600100 -409.82347 -409.82347 -0.0049863248 -0.032992426 -0.0069518545 0.024985307 -409.82347 0 1600200 -409.82347 -409.82347 -0.0014521986 -0.00046363983 -0.0014757955 -0.0024171606 -409.82347 0 1600300 -409.82347 -409.82347 -0.00025320385 -1.0382347e-05 -2.9389517e-05 -0.00071983969 -409.82347 0 1600368 -409.82347 -409.82347 4.353519e-06 9.2711683e-06 7.2606487e-06 -3.47126e-06 -409.82347 0 Loop time of 35.1639 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.822547484 -409.823471457 -409.823471457 Force two-norm initial, final = 0.782839 1.75068e-08 Force max component initial, final = 0.520063 7.87754e-09 Final line search alpha, max atom move = 1 7.87754e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.718 | 32.718 | 32.718 | 0.0 | 93.05 Neigh | 0.6298 | 0.6298 | 0.6298 | 0.0 | 1.79 Comm | 0.49326 | 0.49326 | 0.49326 | 0.0 | 1.40 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0022202 | 0.0022202 | 0.0022202 | 0.0 | 0.01 Other | | 1.32 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1600368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600368 -409.88063 -409.88063 -108.51738 687.90298 -509.50645 -503.94866 -409.88063 0 1600400 -409.88154 -409.88154 24.163601 13.551664 26.4674 32.471738 -409.88154 0 1600500 -409.88159 -409.88159 -7.3996514 -8.8824614 -4.1340451 -9.1824478 -409.88159 0 1600600 -409.88159 -409.88159 -1.3284083 -0.57676423 -1.1171289 -2.2913317 -409.88159 0 1600700 -409.88159 -409.88159 -1.4201504 -0.96458428 -2.3218895 -0.97397754 -409.88159 0 1600800 -409.88159 -409.88159 -0.0011329751 -0.0036239316 0.011513909 -0.011288903 -409.88159 0 1600900 -409.88159 -409.88159 -9.5994678e-05 -8.7213628e-05 -0.00024082123 4.0050827e-05 -409.88159 0 1601000 -409.88159 -409.88159 1.2221001e-06 9.8278998e-07 2.6142549e-07 2.4220849e-06 -409.88159 0 1601100 -409.88159 -409.88159 -3.4604245e-08 -6.0306535e-08 5.3186809e-08 -9.6693008e-08 -409.88159 0 1601182 -409.88159 -409.88159 4.8055014e-09 1.9930907e-09 2.0584392e-09 1.0364974e-08 -409.88159 0 Loop time of 37.7063 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88062667 -409.881593901 -409.881593901 Force two-norm initial, final = 0.856475 1.01113e-11 Force max component initial, final = 0.584679 8.8105e-12 Final line search alpha, max atom move = 1 8.8105e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.202 | 35.202 | 35.202 | 0.0 | 93.36 Neigh | 0.64806 | 0.64806 | 0.64806 | 0.0 | 1.72 Comm | 0.62559 | 0.62559 | 0.62559 | 0.0 | 1.66 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022786 | 0.022786 | 0.022786 | 0.0 | 0.06 Other | | 1.207 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601182 -409.93042 -409.93042 -91.699914 723.85741 -569.56689 -429.39026 -409.93042 0 1601200 -409.93112 -409.93112 -1.2311667 3.6068756 34.397315 -41.697691 -409.93112 0 1601300 -409.93121 -409.93121 -0.55157624 0.4128703 -0.35495982 -1.7126392 -409.93121 0 1601400 -409.93121 -409.93121 -0.12739881 0.095557373 2.0077124 -2.4854662 -409.93121 0 1601500 -409.93121 -409.93121 -0.026506315 -0.0064061339 0.32219289 -0.3953057 -409.93121 0 1601600 -409.93121 -409.93121 0.0051633211 0.051261935 -0.029049975 -0.0067219969 -409.93121 0 1601700 -409.93121 -409.93121 -0.0090703078 -0.0024628125 -0.012906309 -0.011841802 -409.93121 0 1601800 -409.93121 -409.93121 -9.1072851e-06 -1.5889194e-05 -5.2020947e-06 -6.2305669e-06 -409.93121 0 1601900 -409.93121 -409.93121 3.2611273e-07 9.6210707e-07 -1.3127737e-06 1.3290048e-06 -409.93121 0 1602000 -409.93121 -409.93121 -2.8748916e-08 1.8724922e-07 -6.2353707e-08 -2.1114226e-07 -409.93121 0 1602054 -409.93121 -409.93121 1.1163985e-08 1.4508249e-08 2.5573625e-08 -6.5899201e-09 -409.93121 0 Loop time of 40.0555 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 = -409.930423922 -409.931213467 -409.931213467 Force two-norm initial, final = 0.872437 2.63937e-11 Force max component initial, final = 0.615187 2.17395e-11 Final line search alpha, max atom move = 1 2.17395e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.538 | 37.538 | 37.538 | 0.0 | 93.72 Neigh | 0.53628 | 0.53628 | 0.53628 | 0.0 | 1.34 Comm | 0.52023 | 0.52023 | 0.52023 | 0.0 | 1.30 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.018648 | 0.018648 | 0.018648 | 0.0 | 0.05 Other | | 1.441 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1602054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602054 -409.96256 -409.96256 -56.543097 712.9681 -610.22261 -272.37478 -409.96256 0 1602100 -409.96301 -409.96301 0.40674222 -14.417488 4.4285816 11.209133 -409.96301 0 1602200 -409.96302 -409.96302 -0.67482208 -0.22546078 -0.47546252 -1.323543 -409.96302 0 1602300 -409.96303 -409.96303 0.74719274 0.30199608 1.0374148 0.90216729 -409.96303 0 1602400 -409.96303 -409.96303 -0.11401724 -0.0058039917 -0.20997878 -0.12626895 -409.96303 0 1602500 -409.96303 -409.96303 -0.015786632 -0.027830199 -0.012617159 -0.0069125387 -409.96303 0 1602600 -409.96303 -409.96303 0.00012821267 0.00011168718 0.0001209058 0.00015204502 -409.96303 0 1602700 -409.96303 -409.96303 -5.3014873e-06 -3.1211446e-06 -5.0462406e-06 -7.7370769e-06 -409.96303 0 1602764 -409.96303 -409.96303 9.1804541e-08 -2.290849e-07 3.6867905e-07 1.3581948e-07 -409.96303 0 Loop time of 32.6146 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.962563772 -409.963025418 -409.963025418 Force two-norm initial, final = 0.834333 4.13098e-10 Force max component initial, final = 0.605891 3.13401e-10 Final line search alpha, max atom move = 1 3.13401e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.559 | 30.559 | 30.559 | 0.0 | 93.70 Neigh | 0.46654 | 0.46654 | 0.46654 | 0.0 | 1.43 Comm | 0.46173 | 0.46173 | 0.46173 | 0.0 | 1.42 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.07 Other | | 1.104 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602764 -409.96774 -409.96774 -11.043769 645.92996 -631.97699 -47.084283 -409.96774 0 1602800 -409.96795 -409.96795 5.9030049 4.3572948 8.0731443 5.2785755 -409.96795 0 1602900 -409.96795 -409.96795 -0.25913447 -0.86334983 1.5026529 -1.4167065 -409.96795 0 1603000 -409.96796 -409.96796 -2.3422821 -3.975527 -2.0077169 -1.0436025 -409.96796 0 1603100 -409.96796 -409.96796 0.23184124 0.30556802 -0.34167515 0.73163084 -409.96796 0 1603200 -409.96796 -409.96796 0.10334196 0.1139819 0.060385816 0.13565817 -409.96796 0 1603300 -409.96796 -409.96796 2.5578486e-05 0.0011119446 -0.0022937777 0.0012585685 -409.96796 0 1603357 -409.96796 -409.96796 0.0006458731 0.00096271355 0.00039772319 0.00057718254 -409.96796 0 Loop time of 26.9425 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 = -409.96773844 -409.967955694 -409.967955694 Force two-norm initial, final = 0.769378 1.24963e-06 Force max component initial, final = 0.548898 8.17794e-07 Final line search alpha, max atom move = 1 8.17794e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.568 | 25.568 | 25.568 | 0.0 | 94.90 Neigh | 0.048622 | 0.048622 | 0.048622 | 0.0 | 0.18 Comm | 0.29837 | 0.29837 | 0.29837 | 0.0 | 1.11 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.07 Other | | 1.01 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1603357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603357 -409.93832 -409.93832 55.068372 533.22171 -625.50799 257.49139 -409.93832 0 1603400 -409.9387 -409.9387 -5.449844 -6.6692484 -16.71571 7.0354265 -409.9387 0 1603500 -409.93871 -409.93871 -0.66061862 1.0116609 0.71675516 -3.710272 -409.93871 0 1603600 -409.93871 -409.93871 -0.88940564 0.54153884 -1.3946592 -1.8150965 -409.93871 0 1603700 -409.93871 -409.93871 -0.28590784 -0.39758088 -0.25739969 -0.20274295 -409.93871 0 1603800 -409.93871 -409.93871 -0.01711841 -0.022056016 -0.035874878 0.0065756644 -409.93871 0 1603900 -409.93871 -409.93871 -0.0029917849 -0.0026105386 -0.004559727 -0.0018050892 -409.93871 0 1604000 -409.93871 -409.93871 -0.0003528921 -0.00042095235 -0.00034358835 -0.00029413559 -409.93871 0 1604017 -409.93871 -409.93871 -0.00027840645 -0.00031626824 -0.00018352892 -0.00033542218 -409.93871 0 Loop time of 30.3555 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 = -409.938322053 -409.938713136 -409.938713136 Force two-norm initial, final = 0.736175 5.05956e-07 Force max component initial, final = 0.531539 2.85018e-07 Final line search alpha, max atom move = 1 2.85018e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.524 | 28.524 | 28.524 | 0.0 | 93.97 Neigh | 0.3453 | 0.3453 | 0.3453 | 0.0 | 1.14 Comm | 0.382 | 0.382 | 0.382 | 0.0 | 1.26 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 0.01 Other | | 1.102 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 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 : 1604017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604017 -409.87011 -409.87011 128.23742 372.80979 -589.96692 601.86939 -409.87011 0 1604100 -409.87136 -409.87136 -7.3177254 -8.7647987 -3.784512 -9.4038656 -409.87136 0 1604200 -409.87137 -409.87137 4.1270318 5.3691871 4.8093562 2.2025523 -409.87137 0 1604300 -409.87137 -409.87137 1.9742842 0.93391578 2.8100571 2.1788798 -409.87137 0 1604400 -409.87137 -409.87137 0.52875696 0.46633292 -0.31854844 1.4384864 -409.87137 0 1604500 -409.87137 -409.87137 4.9605236e-05 -6.5207855e-06 -3.197957e-05 0.00018731606 -409.87137 0 1604600 -409.87137 -409.87137 -1.1329306e-05 -3.0763066e-05 -5.674627e-05 5.352142e-05 -409.87137 0 1604700 -409.87137 -409.87137 1.0338569e-08 3.4458579e-08 -1.5172772e-09 -1.9255939e-09 -409.87137 0 1604800 -409.87137 -409.87137 2.0925563e-08 1.8679569e-08 5.3578389e-08 -9.4812698e-09 -409.87137 0 1604900 -409.87137 -409.87137 2.1721809e-09 1.0315343e-08 -9.9554536e-09 6.1566536e-09 -409.87137 0 1604919 -409.87137 -409.87137 9.7288902e-10 -7.0739348e-10 -5.653418e-09 9.2794785e-09 -409.87137 0 Loop time of 41.5025 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.870105799 -409.871370209 -409.871370209 Force two-norm initial, final = 0.802548 1.06052e-11 Force max component initial, final = 0.511472 7.88483e-12 Final line search alpha, max atom move = 1 7.88483e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.974 | 38.974 | 38.974 | 0.0 | 93.91 Neigh | 0.51121 | 0.51121 | 0.51121 | 0.0 | 1.23 Comm | 0.51071 | 0.51071 | 0.51071 | 0.0 | 1.23 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0025003 | 0.0025003 | 0.0025003 | 0.0 | 0.01 Other | | 1.503 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1604919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604919 -409.76358 -409.76358 203.23186 190.31335 -538.60608 957.9883 -409.76358 0 1605000 -409.76643 -409.76643 14.460209 35.469858 -39.250091 47.160858 -409.76643 0 1605100 -409.76645 -409.76645 0.08309123 -1.1239875 -2.0631036 3.4363649 -409.76645 0 1605200 -409.76645 -409.76645 -0.03864054 -0.045090757 -0.11286032 0.042029453 -409.76645 0 1605300 -409.76645 -409.76645 -0.4183142 -0.44723664 -0.31248849 -0.49521749 -409.76645 0 1605400 -409.76645 -409.76645 -0.00071091374 -0.0048620519 -0.0023692279 0.0050985385 -409.76645 0 1605500 -409.76645 -409.76645 1.3082634e-05 7.636082e-06 2.4264217e-05 7.3476014e-06 -409.76645 0 1605531 -409.76645 -409.76645 3.6120157e-06 4.9401349e-06 5.1467612e-06 7.4915112e-07 -409.76645 0 Loop time of 28.5126 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.763579226 -409.766450053 -409.766450053 Force two-norm initial, final = 0.986927 1.5078e-08 Force max component initial, final = 0.814181 4.37588e-09 Final line search alpha, max atom move = 1 4.37588e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.381 | 26.381 | 26.381 | 0.0 | 92.52 Neigh | 0.70104 | 0.70104 | 0.70104 | 0.0 | 2.46 Comm | 0.46573 | 0.46573 | 0.46573 | 0.0 | 1.63 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.01 Other | | 0.9628 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1605531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605531 -409.62392 -409.62392 265.25619 -11.493404 -473.89156 1281.1535 -409.62392 0 1605600 -409.62873 -409.62873 23.059741 -27.444298 63.330137 33.293384 -409.62873 0 1605700 -409.6288 -409.6288 0.35449361 1.7569994 -0.43017461 -0.263344 -409.6288 0 1605800 -409.6288 -409.6288 -1.1922429 -2.0331895 -1.2414473 -0.30209201 -409.6288 0 1605896 -409.6288 -409.6288 0.017096033 -0.013066647 -0.010678022 0.075032769 -409.6288 0 Loop time of 17.3025 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 = -409.623917965 -409.628796676 -409.628796676 Force two-norm initial, final = 1.21689 0.000125982 Force max component initial, final = 1.089 6.37645e-05 Final line search alpha, max atom move = 1 6.37645e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 90.55 Neigh | 0.69438 | 0.69438 | 0.69438 | 0.0 | 4.01 Comm | 0.29444 | 0.29444 | 0.29444 | 0.0 | 1.70 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.01 Other | | 0.6455 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605896 -409.45965 -409.45965 318.96119 -187.58009 -399.78012 1544.2438 -409.45965 0 1605900 -409.46403 -409.46403 183.61282 -203.74355 249.39948 505.18253 -409.46403 0 1606000 -409.46642 -409.46642 -54.39637 -114.52006 -78.862473 30.193427 -409.46642 0 1606100 -409.46645 -409.46645 -0.84529717 -1.1015726 -0.59427501 -0.84004386 -409.46645 0 1606200 -409.46645 -409.46645 -0.21813857 -0.29904492 -0.13842625 -0.21694455 -409.46645 0 1606300 -409.46645 -409.46645 0.012091973 0.010137322 0.011522682 0.014615915 -409.46645 0 1606400 -409.46645 -409.46645 -3.3772332e-06 -1.604705e-05 -2.8029064e-05 3.3944414e-05 -409.46645 0 1606500 -409.46645 -409.46645 3.9038907e-07 2.0388841e-06 2.2187869e-06 -3.0865038e-06 -409.46645 0 1606537 -409.46645 -409.46645 -4.1407892e-08 -4.1366213e-07 5.6112351e-07 -2.7168506e-07 -409.46645 0 Loop time of 30.0013 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 = -409.459653904 -409.466449846 -409.466449846 Force two-norm initial, final = 1.43292 6.71142e-10 Force max component initial, final = 1.3129 4.77229e-10 Final line search alpha, max atom move = 1 4.77229e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.655 | 27.655 | 27.655 | 0.0 | 92.18 Neigh | 0.92124 | 0.92124 | 0.92124 | 0.0 | 3.07 Comm | 0.34597 | 0.34597 | 0.34597 | 0.0 | 1.15 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 1.077 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 Neighbor list builds = 81 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 : 1606537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606537 -409.28088 -409.28088 350.63139 -340.42146 -327.89026 1720.2059 -409.28088 0 1606600 -409.28878 -409.28878 -12.769033 -17.915077 -21.896747 1.5047259 -409.28878 0 1606700 -409.28901 -409.28901 -27.020312 -17.517223 -21.843799 -41.699913 -409.28901 0 1606800 -409.28902 -409.28902 0.41256512 0.67368295 0.83861377 -0.27460137 -409.28902 0 1606900 -409.28902 -409.28902 0.010352225 0.033624472 0.045153393 -0.047721191 -409.28902 0 1607000 -409.28902 -409.28902 0.022889242 0.01993347 0.029920067 0.01881419 -409.28902 0 1607100 -409.28902 -409.28902 0.0013315811 0.001475785 0.0011137121 0.0014052462 -409.28902 0 1607200 -409.28902 -409.28902 6.5042708e-05 4.6935609e-05 6.9469295e-05 7.8723222e-05 -409.28902 0 1607219 -409.28902 -409.28902 2.6935401e-06 1.3457671e-05 9.3399843e-06 -1.4717035e-05 -409.28902 0 Loop time of 31.9807 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 = -409.280880183 -409.289019519 -409.289019519 Force two-norm initial, final = 1.591 1.98054e-08 Force max component initial, final = 1.46287 1.25123e-08 Final line search alpha, max atom move = 1 1.25123e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.102 | 29.102 | 29.102 | 0.0 | 91.00 Neigh | 1.0929 | 1.0929 | 1.0929 | 0.0 | 3.42 Comm | 0.61348 | 0.61348 | 0.61348 | 0.0 | 1.92 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.01 Other | | 1.171 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1607219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607219 -409.09749 -409.09749 361.91391 -453.16896 -264.44623 1803.3569 -409.09749 0 1607300 -409.10607 -409.10607 -5.6264529 9.4098712 -10.924078 -15.365152 -409.10607 0 1607400 -409.10615 -409.10615 0.42212612 -2.5485549 -0.0026119317 3.8175452 -409.10615 0 1607500 -409.10615 -409.10615 -1.9326255 -2.161653 -1.4762909 -2.1599325 -409.10615 0 1607600 -409.10615 -409.10615 0.46974892 0.30358746 2.6365213 -1.530862 -409.10615 0 1607700 -409.10615 -409.10615 0.001939636 0.0068370841 -0.0084408709 0.0074226949 -409.10615 0 1607800 -409.10615 -409.10615 -0.00078225016 0.012874047 -0.010825117 -0.0043956803 -409.10615 0 1607900 -409.10615 -409.10615 -0.0040578477 0.0034396254 -0.0025409098 -0.013072259 -409.10615 0 1607901 -409.10615 -409.10615 0.014181417 0.0095457878 0.026183599 0.006814864 -409.10615 0 Loop time of 31.7822 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 = -409.097485156 -409.106149335 -409.106149335 Force two-norm initial, final = 1.67338 2.61203e-05 Force max component initial, final = 1.53402 2.22797e-05 Final line search alpha, max atom move = 1 2.22797e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.172 | 29.172 | 29.172 | 0.0 | 91.79 Neigh | 0.84632 | 0.84632 | 0.84632 | 0.0 | 2.66 Comm | 0.70759 | 0.70759 | 0.70759 | 0.0 | 2.23 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0019248 | 0.0019248 | 0.0019248 | 0.0 | 0.01 Other | | 1.054 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1607901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607901 -408.91812 -408.91812 358.7406 -518.61132 -204.59587 1799.429 -408.91812 0 1608000 -408.92648 -408.92648 -4.7509577 3.0494159 -7.7899618 -9.5123271 -408.92648 0 1608100 -408.9265 -408.9265 0.97926438 4.0099907 3.6161674 -4.6883649 -408.9265 0 1608200 -408.9265 -408.9265 -0.6196459 1.3135315 -2.0292674 -1.1432018 -408.9265 0 1608300 -408.9265 -408.9265 0.016535391 -0.0614508 -0.18891167 0.29996864 -408.9265 0 1608400 -408.9265 -408.9265 -0.057883348 0.073562213 -0.036090665 -0.21112159 -408.9265 0 1608500 -408.9265 -408.9265 -0.023913311 -0.0051557281 -0.036439254 -0.03014495 -408.9265 0 1608586 -408.9265 -408.9265 -8.5934875e-05 0.00015555564 0.00028317869 -0.00069653895 -408.9265 0 Loop time of 31.7826 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 = -408.918116746 -408.926500838 -408.926500838 Force two-norm initial, final = 1.67671 1.1068e-06 Force max component initial, final = 1.53115 5.92567e-07 Final line search alpha, max atom move = 1 5.92567e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.255 | 29.255 | 29.255 | 0.0 | 92.05 Neigh | 0.76369 | 0.76369 | 0.76369 | 0.0 | 2.40 Comm | 0.57303 | 0.57303 | 0.57303 | 0.0 | 1.80 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0019267 | 0.0019267 | 0.0019267 | 0.0 | 0.01 Other | | 1.189 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1608586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608586 -408.74976 -408.74976 343.29706 -539.26548 -153.08932 1722.246 -408.74976 0 1608600 -408.75598 -408.75598 -71.561832 -32.215354 -126.53217 -55.937973 -408.75598 0 1608700 -408.75722 -408.75722 2.3807973 17.943471 -15.119162 4.3180833 -408.75722 0 1608800 -408.75722 -408.75722 3.0952278 1.8891832 5.3913727 2.0051275 -408.75722 0 1608900 -408.75723 -408.75723 0.67141883 0.52906132 0.73450047 0.75069471 -408.75723 0 1609000 -408.75723 -408.75723 5.0232433e-05 0.0031455641 -0.0028268038 -0.00016806304 -408.75723 0 1609100 -408.75723 -408.75723 1.2935914e-06 9.0259809e-06 9.5597767e-06 -1.4704983e-05 -408.75723 0 1609151 -408.75723 -408.75723 -2.2467678e-08 -1.1116494e-08 -3.6942424e-08 -1.9344116e-08 -408.75723 0 Loop time of 26.5897 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.749757406 -408.757225412 -408.757225412 Force two-norm initial, final = 1.61031 5.22601e-11 Force max component initial, final = 1.46594 3.14525e-11 Final line search alpha, max atom move = 1 3.14525e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.383 | 24.383 | 24.383 | 0.0 | 91.70 Neigh | 0.84806 | 0.84806 | 0.84806 | 0.0 | 3.19 Comm | 0.30951 | 0.30951 | 0.30951 | 0.0 | 1.16 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 1.048 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 1609151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609151 -408.59771 -408.59771 313.88175 -523.26473 -115.47115 1580.3811 -408.59771 0 1609200 -408.60364 -408.60364 49.571326 23.086809 30.052222 95.574946 -408.60364 0 1609300 -408.60386 -408.60386 5.4638675 3.2107386 5.6968728 7.4839911 -408.60386 0 1609400 -408.60386 -408.60386 -0.2758045 -1.7765774 1.7680151 -0.81885123 -408.60386 0 1609500 -408.60386 -408.60386 -1.192163 0.64145841 -1.2547337 -2.9632135 -408.60386 0 1609600 -408.60386 -408.60386 -1.1532637 -2.1960199 -0.46693133 -0.79684002 -408.60386 0 1609632 -408.60386 -408.60386 0.090663504 -0.0092445918 0.16486588 0.11636923 -408.60386 0 Loop time of 22.5388 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.597713456 -408.60386336 -408.60386336 Force two-norm initial, final = 1.48227 0.000184351 Force max component initial, final = 1.3456 0.000140406 Final line search alpha, max atom move = 1 0.000140406 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.801 | 20.801 | 20.801 | 0.0 | 92.29 Neigh | 0.68966 | 0.68966 | 0.68966 | 0.0 | 3.06 Comm | 0.34263 | 0.34263 | 0.34263 | 0.0 | 1.52 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.01 Other | | 0.7043 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71342 ave 71342 max 71342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71342 Ave neighs/atom = 615.017 Neighbor list builds = 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 : 1609632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609632 -408.46587 -408.46587 273.0402 -479.05264 -85.19062 1383.3639 -408.46587 0 1609700 -408.47043 -408.47043 -17.543182 28.950967 -44.420685 -37.159827 -408.47043 0 1609800 -408.47053 -408.47053 -1.2572219 0.17266369 -4.0125077 0.068178208 -408.47053 0 1609900 -408.47053 -408.47053 0.018342408 0.10763715 1.7767297 -1.8293397 -408.47053 0 1610000 -408.47053 -408.47053 -0.027132106 0.027632277 0.099645328 -0.20867392 -408.47053 0 1610100 -408.47053 -408.47053 -0.00078147067 -0.0031121239 0.0027734352 -0.0020057234 -408.47053 0 1610186 -408.47053 -408.47053 -6.2513903e-05 -4.639089e-05 -5.6589798e-05 -8.4561022e-05 -408.47053 0 Loop time of 26.0773 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 = -408.46587357 -408.470527218 -408.470527218 Force two-norm initial, final = 1.30178 1.95623e-07 Force max component initial, final = 1.1782 7.20116e-08 Final line search alpha, max atom move = 1 7.20116e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.761 | 23.761 | 23.761 | 0.0 | 91.12 Neigh | 0.99871 | 0.99871 | 0.99871 | 0.0 | 3.83 Comm | 0.36516 | 0.36516 | 0.36516 | 0.0 | 1.40 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.07 Other | | 0.9341 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71326 ave 71326 max 71326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71326 Ave neighs/atom = 614.879 Neighbor list builds = 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 : 1610186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610186 -408.35697 -408.35697 223.37766 -413.86619 -62.719501 1146.7187 -408.35697 0 1610200 -408.35964 -408.35964 -28.854376 4.8292464 -73.768373 -17.624002 -408.35964 0 1610300 -408.36015 -408.36015 13.524336 11.704135 2.6126242 26.25625 -408.36015 0 1610400 -408.36015 -408.36015 -1.0098888 -1.8918159 -2.2699564 1.1321058 -408.36015 0 1610500 -408.36016 -408.36016 0.0010977012 -0.20458627 0.0033425501 0.20453682 -408.36016 0 1610600 -408.36016 -408.36016 -0.009451275 -0.0053257903 0.03274465 -0.055772685 -408.36016 0 1610700 -408.36016 -408.36016 -0.00011468691 3.9678447e-05 -8.6718026e-05 -0.00029702116 -408.36016 0 1610706 -408.36016 -408.36016 -0.00012026928 0.00014737023 -0.00036201145 -0.00014616663 -408.36016 0 Loop time of 24.4025 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 = -408.356969487 -408.360155612 -408.360155612 Force two-norm initial, final = 1.08332 4.09653e-07 Force max component initial, final = 0.976907 3.08453e-07 Final line search alpha, max atom move = 1 3.08453e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.479 | 22.479 | 22.479 | 0.0 | 92.12 Neigh | 0.7197 | 0.7197 | 0.7197 | 0.0 | 2.95 Comm | 0.36428 | 0.36428 | 0.36428 | 0.0 | 1.49 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.054355 | 0.054355 | 0.054355 | 0.0 | 0.22 Other | | 0.7846 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 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 : 1610706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610706 -408.27285 -408.27285 174.03398 -327.21637 -43.481305 892.7996 -408.27285 0 1610800 -408.27475 -408.27475 0.19024228 1.6468483 -5.2812576 4.2051361 -408.27475 0 1610900 -408.27476 -408.27476 -0.26544526 0.43588476 -1.1602374 -0.071983149 -408.27476 0 1611000 -408.27476 -408.27476 -0.027032669 0.36509231 0.15263148 -0.5988218 -408.27476 0 1611100 -408.27476 -408.27476 0.072556662 0.19846295 0.13490565 -0.11569862 -408.27476 0 1611200 -408.27476 -408.27476 -0.0024767774 -0.00022230818 -0.0016083451 -0.0055996788 -408.27476 0 1611300 -408.27476 -408.27476 -3.4650685e-06 -5.6804781e-06 -5.8041078e-06 1.0893802e-06 -408.27476 0 1611400 -408.27476 -408.27476 4.8248549e-08 -3.7226188e-07 2.4173231e-07 2.7527522e-07 -408.27476 0 1611500 -408.27476 -408.27476 3.5976911e-08 1.1137503e-08 5.5618683e-08 4.1174546e-08 -408.27476 0 1611540 -408.27476 -408.27476 -8.7368592e-09 3.3277205e-09 -2.1360167e-08 -8.1781311e-09 -408.27476 0 Loop time of 38.5598 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.27284832 -408.274762306 -408.274762306 Force two-norm initial, final = 0.844309 1.97835e-11 Force max component initial, final = 0.760757 1.82033e-11 Final line search alpha, max atom move = 1 1.82033e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.726 | 35.726 | 35.726 | 0.0 | 92.65 Neigh | 0.78416 | 0.78416 | 0.78416 | 0.0 | 2.03 Comm | 0.4899 | 0.4899 | 0.4899 | 0.0 | 1.27 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0023117 | 0.0023117 | 0.0023117 | 0.0 | 0.01 Other | | 1.557 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71246 ave 71246 max 71246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71246 Ave neighs/atom = 614.19 Neighbor list builds = 62 Dangerous builds = 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 : 1611540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611540 -408.21473 -408.21473 118.84539 -230.99498 -28.769942 616.30108 -408.21473 0 1611600 -408.21563 -408.21563 5.8843883 9.1240469 18.320406 -9.7912884 -408.21563 0 1611700 -408.21565 -408.21565 0.8982308 2.1046015 2.1917077 -1.6016169 -408.21565 0 1611800 -408.21565 -408.21565 -0.041125694 1.5835102 -0.10389231 -1.602995 -408.21565 0 1611900 -408.21565 -408.21565 -0.0065640241 -0.087101503 -0.13513362 0.20254305 -408.21565 0 1612000 -408.21565 -408.21565 -0.033487768 -0.031208895 -0.086728434 0.017474026 -408.21565 0 1612088 -408.21565 -408.21565 -0.0018000734 -0.00066317364 -0.0015692003 -0.0031678462 -408.21565 0 Loop time of 25.2216 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 = -408.214732108 -408.215653925 -408.215653925 Force two-norm initial, final = 0.584428 3.95498e-06 Force max component initial, final = 0.525243 2.69968e-06 Final line search alpha, max atom move = 1 2.69968e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.433 | 23.433 | 23.433 | 0.0 | 92.91 Neigh | 0.36457 | 0.36457 | 0.36457 | 0.0 | 1.45 Comm | 0.44423 | 0.44423 | 0.44423 | 0.0 | 1.76 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.08 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.09 Other | | 0.9375 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 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 : 1612088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612088 -408.18336 -408.18336 64.621682 -125.00225 -14.928453 333.79575 -408.18336 0 1612100 -408.18359 -408.18359 13.606373 -10.351396 100.0376 -48.867084 -408.18359 0 1612200 -408.18364 -408.18364 -1.5371203 -3.5180168 1.794509 -2.8878531 -408.18364 0 1612300 -408.18364 -408.18364 1.6997702 1.5995182 0.48940216 3.0103901 -408.18364 0 1612400 -408.18364 -408.18364 0.032640843 0.27449799 0.072551666 -0.24912713 -408.18364 0 1612500 -408.18364 -408.18364 0.0025007909 0.016028219 -0.0011072727 -0.0074185733 -408.18364 0 1612600 -408.18364 -408.18364 0.001103379 0.0010008207 0.0011370919 0.0011722243 -408.18364 0 1612700 -408.18364 -408.18364 1.2517101e-06 9.0756107e-06 -7.8964749e-06 2.5759947e-06 -408.18364 0 1612800 -408.18364 -408.18364 -7.6086861e-08 -2.5318425e-07 5.6451954e-08 -3.1528289e-08 -408.18364 0 1612882 -408.18364 -408.18364 3.0508395e-09 2.9842887e-09 7.7478602e-10 5.3934439e-09 -408.18364 0 Loop time of 36.2293 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 = -408.183361644 -408.183642287 -408.183642287 Force two-norm initial, final = 0.316901 1.40408e-11 Force max component initial, final = 0.284512 4.59701e-12 Final line search alpha, max atom move = 1 4.59701e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.08 | 34.08 | 34.08 | 0.0 | 94.07 Neigh | 0.30832 | 0.30832 | 0.30832 | 0.0 | 0.85 Comm | 0.52578 | 0.52578 | 0.52578 | 0.0 | 1.45 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.05 Other | | 1.296 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71206 ave 71206 max 71206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71206 Ave neighs/atom = 613.845 Neighbor list builds = 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 : 1612882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612882 -408.1791 -408.1791 10.307587 -14.760118 -2.9010009 48.583878 -408.1791 0 1612900 -408.17912 -408.17912 3.2063717 0.12291041 5.9866432 3.5095614 -408.17912 0 1613000 -408.17912 -408.17912 2.3886312 -0.52366949 4.4216731 3.2678899 -408.17912 0 1613100 -408.17912 -408.17912 0.99664419 1.7638603 0.023290968 1.2027813 -408.17912 0 1613200 -408.17912 -408.17912 0.2922343 0.6360748 0.085589676 0.15503842 -408.17912 0 1613300 -408.17912 -408.17912 0.040016747 0.5191044 -0.10097415 -0.29808001 -408.17912 0 1613400 -408.17912 -408.17912 0.00046483531 -0.0041342516 -0.0016250919 0.0071538494 -408.17912 0 1613500 -408.17912 -408.17912 4.2542246e-05 1.6728402e-06 0.00021307203 -8.7118131e-05 -408.17912 0 1613600 -408.17912 -408.17912 2.9839733e-07 -1.651589e-06 1.1159749e-06 1.4308061e-06 -408.17912 0 1613700 -408.17912 -408.17912 -7.5464136e-09 6.0456707e-09 -8.5528541e-10 -2.7829626e-08 -408.17912 0 1613762 -408.17912 -408.17912 1.2372291e-08 -5.1496676e-09 2.7035684e-08 1.5230857e-08 -408.17912 0 Loop time of 39.8425 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.179103553 -408.179124266 -408.179124266 Force two-norm initial, final = 0.0496544 2.71751e-11 Force max component initial, final = 0.0414134 2.30457e-11 Final line search alpha, max atom move = 1 2.30457e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.513 | 37.513 | 37.513 | 0.0 | 94.15 Neigh | 0.068722 | 0.068722 | 0.068722 | 0.0 | 0.17 Comm | 0.64603 | 0.64603 | 0.64603 | 0.0 | 1.62 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0024335 | 0.0024335 | 0.0024335 | 0.0 | 0.01 Other | | 1.612 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71198 ave 71198 max 71198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71198 Ave neighs/atom = 613.776 Neighbor list builds = 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 : 1613762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613762 -408.20199 -408.20199 -45.675684 90.986702 8.6774703 -236.69122 -408.20199 0 1613800 -408.20213 -408.20213 -4.8596508 8.0494382 -13.969699 -8.6586917 -408.20213 0 1613900 -408.20214 -408.20214 -0.025381184 0.061282422 0.86227115 -0.99969712 -408.20214 0 1614000 -408.20214 -408.20214 -0.043256615 -0.060005023 -0.20723657 0.13747175 -408.20214 0 1614074 -408.20214 -408.20214 -0.0066863927 0.014212605 -0.017709304 -0.016562479 -408.20214 0 Loop time of 14.6133 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.201993791 -408.202144978 -408.202144978 Force two-norm initial, final = 0.225783 3.46079e-05 Force max component initial, final = 0.20176 1.50952e-05 Final line search alpha, max atom move = 1 1.50952e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.415 | 13.415 | 13.415 | 0.0 | 91.80 Neigh | 0.46611 | 0.46611 | 0.46611 | 0.0 | 3.19 Comm | 0.26931 | 0.26931 | 0.26931 | 0.0 | 1.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.01 Other | | 0.4623 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71218 ave 71218 max 71218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71218 Ave neighs/atom = 613.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614074 -408.25177 -408.25177 -98.433522 194.84379 21.871977 -512.01633 -408.25177 0 1614100 -408.25235 -408.25235 -22.066201 3.9488778 -48.542587 -21.604895 -408.25235 0 1614200 -408.25243 -408.25243 5.9449296 8.2925122 5.5196718 4.0226049 -408.25243 0 1614300 -408.25243 -408.25243 -0.48622825 -0.70817295 0.1846972 -0.935209 -408.25243 0 1614400 -408.25243 -408.25243 -0.11269287 0.11354343 -0.064563288 -0.38705873 -408.25243 0 1614500 -408.25243 -408.25243 -0.0042233403 -0.0023035646 -0.0021063741 -0.0082600823 -408.25243 0 1614600 -408.25243 -408.25243 -0.0001128635 -0.00053461028 -0.00054287772 0.00073889749 -408.25243 0 1614700 -408.25243 -408.25243 3.3812486e-06 -4.4118277e-06 5.9719099e-07 1.3958382e-05 -408.25243 0 1614800 -408.25243 -408.25243 1.0049006e-07 3.8370993e-07 4.5135047e-07 -5.3359021e-07 -408.25243 0 1614900 -408.25243 -408.25243 -3.4573951e-08 -1.2455958e-07 -1.6013791e-08 3.6851518e-08 -408.25243 0 1614967 -408.25243 -408.25243 -6.8194322e-09 -7.6642098e-09 -7.8982816e-09 -4.8958052e-09 -408.25243 0 Loop time of 41.2209 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.251773638 -408.25243286 -408.25243286 Force two-norm initial, final = 0.486329 1.12972e-11 Force max component initial, final = 0.436431 6.73183e-12 Final line search alpha, max atom move = 1 6.73183e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.212 | 38.212 | 38.212 | 0.0 | 92.70 Neigh | 0.72994 | 0.72994 | 0.72994 | 0.0 | 1.77 Comm | 0.78102 | 0.78102 | 0.78102 | 0.0 | 1.89 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.01 Other | | 1.495 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71266 ave 71266 max 71266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71266 Ave neighs/atom = 614.362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614967 -408.32782 -408.32782 -152.12905 285.89012 34.831331 -777.1086 -408.32782 0 1615000 -408.32917 -408.32917 -17.845219 -4.5424734 32.592876 -81.586059 -408.32917 0 1615100 -408.32932 -408.32932 -20.325326 -20.759671 -10.322459 -29.893849 -408.32932 0 1615200 -408.32933 -408.32933 1.4881788 1.1538855 4.6955747 -1.3849237 -408.32933 0 1615300 -408.32933 -408.32933 0.50590988 -0.88432525 0.75396824 1.6480866 -408.32933 0 1615400 -408.32933 -408.32933 -0.035509971 -0.1329919 -0.079185584 0.10564757 -408.32933 0 1615413 -408.32933 -408.32933 0.014432109 0.049254943 0.019242692 -0.025201308 -408.32933 0 Loop time of 21.2001 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 = -408.327817535 -408.329333049 -408.329333049 Force two-norm initial, final = 0.734916 7.89964e-05 Force max component initial, final = 0.662322 4.19686e-05 Final line search alpha, max atom move = 1 4.19686e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 90.20 Neigh | 0.93877 | 0.93877 | 0.93877 | 0.0 | 4.43 Comm | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.23 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.8773 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 84 Dangerous builds = 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 : 1615413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615413 -408.42909 -408.42909 -197.75542 370.75798 52.893196 -1016.9174 -408.42909 0 1615500 -408.43168 -408.43168 -23.270482 -17.357417 -11.38527 -41.068761 -408.43168 0 1615600 -408.43174 -408.43174 0.62321122 -1.9995361 -0.64507086 4.5142406 -408.43174 0 1615700 -408.43174 -408.43174 -0.69844202 -3.6640319 1.9686573 -0.39995146 -408.43174 0 1615800 -408.43174 -408.43174 -0.47326254 -1.4628253 0.83326415 -0.79022651 -408.43174 0 1615900 -408.43174 -408.43174 -0.001141202 -0.044834544 0.13647875 -0.095067816 -408.43174 0 1616000 -408.43174 -408.43174 -0.0031706315 0.0027201422 -0.0040320843 -0.0081999524 -408.43174 0 1616100 -408.43174 -408.43174 0.0017221886 -0.0001812479 -0.0027704816 0.0081182954 -408.43174 0 1616187 -408.43174 -408.43174 0.00012020218 0.00012930471 0.00011950364 0.00011179819 -408.43174 0 Loop time of 36.1519 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 = -408.42909442 -408.431741032 -408.431741032 Force two-norm initial, final = 0.961324 1.8346e-07 Force max component initial, final = 0.866571 1.1015e-07 Final line search alpha, max atom move = 1 1.1015e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.181 | 33.181 | 33.181 | 0.0 | 91.78 Neigh | 1.1269 | 1.1269 | 1.1269 | 0.0 | 3.12 Comm | 0.52481 | 0.52481 | 0.52481 | 0.0 | 1.45 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.01 Other | | 1.316 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71358 ave 71358 max 71358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71358 Ave neighs/atom = 615.155 Neighbor list builds = 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 : 1616187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616187 -408.55391 -408.55391 -247.61751 427.167 72.458361 -1242.4779 -408.55391 0 1616200 -408.557 -408.557 -72.17757 132.56768 -166.64133 -182.45906 -408.557 0 1616300 -408.55787 -408.55787 -7.1283145 -6.6450832 -3.0138885 -11.725972 -408.55787 0 1616400 -408.5579 -408.5579 3.0362095 3.4777831 4.1812357 1.4496096 -408.5579 0 1616500 -408.55791 -408.55791 -0.10105078 -0.17832215 2.9069796 -3.0318098 -408.55791 0 1616600 -408.55791 -408.55791 -0.025690314 0.094392793 -0.042807623 -0.12865611 -408.55791 0 1616700 -408.55791 -408.55791 0.12028536 0.16230118 0.044207493 0.1543474 -408.55791 0 1616800 -408.55791 -408.55791 0.0003390616 0.00045457308 -0.0018148555 0.0023774672 -408.55791 0 1616900 -408.55791 -408.55791 0.00088512906 -0.0014616621 -0.0012963513 0.0054134006 -408.55791 0 1617000 -408.55791 -408.55791 -1.4406119e-08 2.2767597e-07 7.4624035e-08 -3.4551836e-07 -408.55791 0 1617100 -408.55791 -408.55791 6.3467394e-09 -5.5669677e-09 1.5950237e-08 8.6569483e-09 -408.55791 0 1617128 -408.55791 -408.55791 8.6474255e-09 1.7981806e-08 6.0433969e-09 1.9170735e-09 -408.55791 0 Loop time of 43.6135 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.553914255 -408.557906094 -408.557906094 Force two-norm initial, final = 1.16749 1.6388e-11 Force max component initial, final = 1.05857 1.53137e-11 Final line search alpha, max atom move = 1 1.53137e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.654 | 40.654 | 40.654 | 0.0 | 93.21 Neigh | 0.89173 | 0.89173 | 0.89173 | 0.0 | 2.04 Comm | 0.57675 | 0.57675 | 0.57675 | 0.0 | 1.32 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0026834 | 0.0026834 | 0.0026834 | 0.0 | 0.01 Other | | 1.488 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 1617128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617128 -408.69985 -408.69985 -282.16489 478.57619 99.273674 -1424.3445 -408.69985 0 1617200 -408.70501 -408.70501 30.28302 88.376703 -47.228359 49.700717 -408.70501 0 1617300 -408.70524 -408.70524 10.424978 9.1505545 10.749527 11.374852 -408.70524 0 1617400 -408.70524 -408.70524 1.203249 -0.54180746 1.1945555 2.9569991 -408.70524 0 1617500 -408.70524 -408.70524 0.87390124 1.1187991 1.2241168 0.27878785 -408.70524 0 1617600 -408.70524 -408.70524 -0.13208387 0.48090202 -0.57851107 -0.29864256 -408.70524 0 1617700 -408.70524 -408.70524 -0.018258901 -0.0023316086 -0.031624701 -0.020820393 -408.70524 0 1617800 -408.70524 -408.70524 -0.020880129 -0.044241058 -0.0080308586 -0.010368471 -408.70524 0 1617900 -408.70524 -408.70524 4.0957088e-07 -7.9922145e-06 -1.0213528e-05 1.9434455e-05 -408.70524 0 1618000 -408.70524 -408.70524 -7.4732003e-09 -7.376833e-08 9.5757085e-08 -4.4408356e-08 -408.70524 0 1618100 -408.70524 -408.70524 3.522501e-09 8.6336884e-09 -4.2046885e-09 6.1385031e-09 -408.70524 0 1618144 -408.70524 -408.70524 6.6641488e-09 5.6197804e-09 1.2967079e-09 1.3075958e-08 -408.70524 0 Loop time of 47.5138 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.699854632 -408.705244822 -408.705244822 Force two-norm initial, final = 1.33683 1.27742e-11 Force max component initial, final = 1.21321 1.11392e-11 Final line search alpha, max atom move = 1 1.11392e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.732 | 43.732 | 43.732 | 0.0 | 92.04 Neigh | 1.4057 | 1.4057 | 1.4057 | 0.0 | 2.96 Comm | 0.63101 | 0.63101 | 0.63101 | 0.0 | 1.33 Output | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.00 Modify | 0.039515 | 0.039515 | 0.039515 | 0.0 | 0.08 Other | | 1.705 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 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 : 1618144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618144 -408.86335 -408.86335 -311.19852 498.83713 132.26089 -1564.6936 -408.86335 0 1618200 -408.86961 -408.86961 -37.395639 -146.83243 52.99024 -18.344727 -408.86961 0 1618300 -408.87002 -408.87002 -9.5533921 -26.624552 6.3503911 -8.3860151 -408.87002 0 1618400 -408.87003 -408.87003 -0.2733428 -4.7022349 0.70221549 3.179991 -408.87003 0 1618500 -408.87003 -408.87003 2.3090118 4.6580774 -3.0977442 5.3667021 -408.87003 0 1618600 -408.87003 -408.87003 -0.31839877 -0.38846287 -0.18006495 -0.38666849 -408.87003 0 1618700 -408.87003 -408.87003 -0.26023354 -0.28338197 -0.21161524 -0.2857034 -408.87003 0 1618800 -408.87003 -408.87003 0.010515147 0.012330957 0.0092510658 0.0099634177 -408.87003 0 1618900 -408.87003 -408.87003 -0.005392168 -0.0065964806 -0.003867277 -0.0057127464 -408.87003 0 1618989 -408.87003 -408.87003 2.1379328e-06 2.2160536e-06 2.0522699e-06 2.145475e-06 -408.87003 0 Loop time of 39.6522 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 = -408.863345946 -408.870028658 -408.870028658 Force two-norm initial, final = 1.46375 5.21028e-09 Force max component initial, final = 1.33237 1.88601e-09 Final line search alpha, max atom move = 1 1.88601e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.462 | 36.462 | 36.462 | 0.0 | 91.95 Neigh | 1.2751 | 1.2751 | 1.2751 | 0.0 | 3.22 Comm | 0.57865 | 0.57865 | 0.57865 | 0.0 | 1.46 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.10 Other | | 1.297 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 110 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 : 1618989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618989 -409.0395 -409.0395 -330.39159 489.76578 173.02941 -1653.9699 -409.0395 0 1619000 -409.04528 -409.04528 129.93109 22.075137 176.85041 190.86772 -409.04528 0 1619100 -409.04712 -409.04712 20.039825 -42.46626 55.662483 46.923252 -409.04712 0 1619200 -409.04717 -409.04717 -0.27486731 -1.7960276 1.8177943 -0.84636863 -409.04717 0 1619300 -409.04718 -409.04718 -0.70529208 -0.31976628 -1.1937959 -0.60231409 -409.04718 0 1619400 -409.04718 -409.04718 -0.26133021 -0.29086337 0.89191216 -1.3850394 -409.04718 0 1619500 -409.04718 -409.04718 -0.0054701352 -0.012071155 0.0093631575 -0.013702408 -409.04718 0 1619600 -409.04718 -409.04718 -0.00075366752 -0.0016268832 0.0012009612 -0.0018350805 -409.04718 0 1619700 -409.04718 -409.04718 -2.2466665e-06 -2.2880722e-06 -2.1801123e-06 -2.2718149e-06 -409.04718 0 1619800 -409.04718 -409.04718 2.5833681e-09 -2.1130789e-09 1.9078263e-09 7.9553569e-09 -409.04718 0 1619805 -409.04718 -409.04718 -1.3296898e-08 -2.7849083e-08 -9.0463239e-09 -2.9952858e-09 -409.04718 0 Loop time of 37.9272 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 = -409.039502506 -409.047176296 -409.047176296 Force two-norm initial, final = 1.54138 2.75935e-11 Force max component initial, final = 1.40796 2.36935e-11 Final line search alpha, max atom move = 1 2.36935e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.057 | 35.057 | 35.057 | 0.0 | 92.43 Neigh | 0.9597 | 0.9597 | 0.9597 | 0.0 | 2.53 Comm | 0.49469 | 0.49469 | 0.49469 | 0.0 | 1.30 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.018558 | 0.018558 | 0.018558 | 0.0 | 0.05 Other | | 1.397 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1619805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619805 -409.22192 -409.22192 -338.28341 441.59324 222.7866 -1679.2301 -409.22192 0 1619900 -409.22999 -409.22999 -7.7996986 -13.132797 -1.3162722 -8.9500266 -409.22999 0 1620000 -409.23006 -409.23006 -2.96784 -5.2162288 -5.1731551 1.4858638 -409.23006 0 1620100 -409.23006 -409.23006 -0.55114152 -5.2880419 0.3373669 3.2972505 -409.23006 0 1620200 -409.23006 -409.23006 0.068307419 0.0077047011 -0.19559855 0.39281611 -409.23006 0 1620300 -409.23006 -409.23006 0.10453443 0.094483532 0.45893507 -0.23981533 -409.23006 0 1620400 -409.23006 -409.23006 0.048260709 0.035779234 -0.10333565 0.21233855 -409.23006 0 1620500 -409.23006 -409.23006 -0.020826768 -0.031990406 -0.025914177 -0.0045757196 -409.23006 0 1620600 -409.23006 -409.23006 1.0425199e-06 -1.3652043e-05 1.069153e-05 6.0880725e-06 -409.23006 0 1620666 -409.23006 -409.23006 -1.1364317e-07 5.4337073e-06 -5.19386e-06 -5.8077672e-07 -409.23006 0 Loop time of 39.9144 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 = -409.221919292 -409.230063636 -409.230063636 Force two-norm initial, final = 1.55797 7.20445e-09 Force max component initial, final = 1.42901 4.62146e-09 Final line search alpha, max atom move = 1 4.62146e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.94 | 36.94 | 36.94 | 0.0 | 92.55 Neigh | 0.92213 | 0.92213 | 0.92213 | 0.0 | 2.31 Comm | 0.51633 | 0.51633 | 0.51633 | 0.0 | 1.29 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.01 Other | | 1.533 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1620666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620666 -409.40258 -409.40258 -331.50382 353.66844 281.28221 -1629.4621 -409.40258 0 1620700 -409.40999 -409.40999 68.233408 34.281676 239.27022 -68.851675 -409.40999 0 1620800 -409.41047 -409.41047 5.7740558 9.7333212 -1.0097545 8.5986006 -409.41047 0 1620900 -409.41048 -409.41048 5.8714427 0.89510816 6.8873381 9.8318819 -409.41048 0 1621000 -409.41048 -409.41048 1.8410246 2.0446165 3.3108693 0.16758806 -409.41048 0 1621100 -409.41048 -409.41048 -0.76158556 -0.56323908 0.11581277 -1.8373304 -409.41048 0 1621200 -409.41048 -409.41048 -0.48619304 -0.0015270452 -0.41243533 -1.0446167 -409.41048 0 1621300 -409.41048 -409.41048 -0.11746495 -0.35152705 0.21820089 -0.21906868 -409.41048 0 1621400 -409.41048 -409.41048 0.11657764 0.13534126 0.1356275 0.078764171 -409.41048 0 1621500 -409.41048 -409.41048 -0.00021357657 -6.7653121e-05 -4.2581531e-05 -0.00053049507 -409.41048 0 1621516 -409.41048 -409.41048 -0.0011628714 -0.0019071684 -0.0034573811 0.0018759352 -409.41048 0 Loop time of 40.1743 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 = -409.402576629 -409.410484705 -409.410484705 Force two-norm initial, final = 1.50655 3.73062e-06 Force max component initial, final = 1.38623 2.94035e-06 Final line search alpha, max atom move = 1 2.94035e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 91.13 Neigh | 1.6251 | 1.6251 | 1.6251 | 0.0 | 4.05 Comm | 0.55801 | 0.55801 | 0.55801 | 0.0 | 1.39 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.11 Other | | 1.337 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1621516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621516 -409.57212 -409.57212 -309.25405 228.82274 347.22305 -1503.8079 -409.57212 0 1621600 -409.5789 -409.5789 15.998539 6.5225077 10.463865 31.009246 -409.5789 0 1621700 -409.57904 -409.57904 2.3510973 -1.0172518 10.844858 -2.7743147 -409.57904 0 1621800 -409.57904 -409.57904 2.8465453 3.7910919 8.0212009 -3.2726567 -409.57904 0 1621900 -409.57904 -409.57904 0.024683295 -0.027574052 0.037231819 0.064392119 -409.57904 0 1622000 -409.57904 -409.57904 -0.0058621029 -0.017618506 0.025339729 -0.025307531 -409.57904 0 1622100 -409.57904 -409.57904 -3.3792781e-05 -1.4051857e-05 -4.9329076e-05 -3.7997411e-05 -409.57904 0 1622200 -409.57904 -409.57904 -4.4319755e-06 -7.0497781e-06 -6.3441705e-06 9.8022132e-08 -409.57904 0 1622242 -409.57904 -409.57904 -1.1528415e-06 3.1406207e-07 2.5011282e-07 -4.0226993e-06 -409.57904 0 Loop time of 33.8626 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 = -409.572121955 -409.579040565 -409.579040565 Force two-norm initial, final = 1.39085 3.61369e-09 Force max component initial, final = 1.27895 3.42206e-09 Final line search alpha, max atom move = 1 3.42206e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.961 | 30.961 | 30.961 | 0.0 | 91.43 Neigh | 0.99391 | 0.99391 | 0.99391 | 0.0 | 2.94 Comm | 0.55855 | 0.55855 | 0.55855 | 0.0 | 1.65 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0019834 | 0.0019834 | 0.0019834 | 0.0 | 0.01 Other | | 1.347 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622242 -409.72069 -409.72069 -266.09655 73.655681 419.9442 -1291.8895 -409.72069 0 1622300 -409.72579 -409.72579 -10.064208 -41.24115 28.234011 -17.185487 -409.72579 0 1622400 -409.72595 -409.72595 0.0018855689 0.26662568 -0.9840239 0.72305493 -409.72595 0 1622500 -409.72596 -409.72596 0.53648811 -1.3576113 2.106098 0.8609777 -409.72596 0 1622600 -409.72596 -409.72596 -0.24858708 -0.11852853 -0.43231169 -0.19492104 -409.72596 0 1622700 -409.72596 -409.72596 -0.34028846 -1.4273933 -0.14859834 0.5551263 -409.72596 0 1622800 -409.72596 -409.72596 0.020316517 0.012326128 0.029417044 0.019206378 -409.72596 0 1622900 -409.72596 -409.72596 0.020826384 0.036804065 0.021463455 0.0042116312 -409.72596 0 1623000 -409.72596 -409.72596 8.7386764e-05 0.00022655456 -0.00026655234 0.00030215808 -409.72596 0 1623100 -409.72596 -409.72596 -2.2318516e-05 -5.0827471e-05 -2.0792805e-05 4.6647266e-06 -409.72596 0 1623200 -409.72596 -409.72596 -5.9135218e-08 -8.5707877e-07 -1.8578308e-06 2.5375039e-06 -409.72596 0 1623300 -409.72596 -409.72596 -4.0643775e-07 -1.113901e-06 -9.6495559e-07 8.5954333e-07 -409.72596 0 1623400 -409.72596 -409.72596 -1.0291626e-08 -8.7695026e-09 -1.566674e-08 -6.4386368e-09 -409.72596 0 1623421 -409.72596 -409.72596 -1.8851595e-08 -9.9675067e-09 -2.8308734e-08 -1.8278545e-08 -409.72596 0 Loop time of 54.2251 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.720687925 -409.725955465 -409.725955465 Force two-norm initial, final = 1.2123 3.07516e-11 Force max component initial, final = 1.09843 2.40606e-11 Final line search alpha, max atom move = 1 2.40606e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.455 | 50.455 | 50.455 | 0.0 | 93.05 Neigh | 0.83093 | 0.83093 | 0.83093 | 0.0 | 1.53 Comm | 0.73489 | 0.73489 | 0.73489 | 0.0 | 1.36 Output | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.00 Modify | 0.080469 | 0.080469 | 0.080469 | 0.0 | 0.15 Other | | 2.123 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71614 ave 71614 max 71614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71614 Ave neighs/atom = 617.362 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623421 -409.83914 -409.83914 -217.74298 -120.75709 490.74902 -1023.2209 -409.83914 0 1623500 -409.84242 -409.84242 6.2480238 -31.821755 46.042966 4.5228601 -409.84242 0 1623600 -409.84251 -409.84251 -1.5991969 -6.6752338 0.013947588 1.8636954 -409.84251 0 1623700 -409.84251 -409.84251 1.603546 1.0648848 3.5851036 0.1606495 -409.84251 0 1623800 -409.84252 -409.84252 -1.3265917 -1.7279361 1.1077204 -3.3595593 -409.84252 0 1623900 -409.84252 -409.84252 0.15220451 0.15089484 0.39141933 -0.085700642 -409.84252 0 1624000 -409.84252 -409.84252 -2.0704225e-05 0.00035159705 0.00046402268 -0.0008777324 -409.84252 0 1624039 -409.84252 -409.84252 -0.0022238167 -0.0032498079 -0.0019811053 -0.0014405369 -409.84252 0 Loop time of 29.3438 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839137557 -409.842515703 -409.842515703 Force two-norm initial, final = 1.01218 3.83148e-06 Force max component initial, final = 0.869801 2.76213e-06 Final line search alpha, max atom move = 1 2.76213e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.654 | 26.654 | 26.654 | 0.0 | 90.83 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 3.88 Comm | 0.47287 | 0.47287 | 0.47287 | 0.0 | 1.61 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.01 Other | | 1.075 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 103 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 : 1624039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624039 -409.92094 -409.92094 -148.16313 -306.48865 555.58622 -693.58695 -409.92094 0 1624100 -409.9225 -409.9225 -8.7947856 9.4616894 12.39224 -48.238286 -409.9225 0 1624200 -409.9226 -409.9226 2.3801831 -4.4988693 6.2060536 5.433365 -409.9226 0 1624300 -409.9226 -409.9226 -1.7060489 -2.3909686 -3.5037086 0.77653041 -409.9226 0 1624400 -409.9226 -409.9226 0.16465976 0.15012848 0.15468274 0.18916806 -409.9226 0 1624500 -409.9226 -409.9226 -0.018809725 -0.024730999 -0.012546492 -0.019151684 -409.9226 0 1624600 -409.9226 -409.9226 4.178458e-05 2.2872347e-05 5.7796203e-06 9.6701773e-05 -409.9226 0 1624700 -409.9226 -409.9226 6.0709725e-08 1.0771985e-07 4.6118105e-08 2.8291216e-08 -409.9226 0 1624800 -409.9226 -409.9226 2.4327625e-09 3.3942731e-09 -7.1200557e-09 1.102407e-08 -409.9226 0 1624808 -409.9226 -409.9226 1.5019672e-09 3.4606677e-09 4.6424937e-09 -3.5972597e-09 -409.9226 0 Loop time of 35.8273 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 = -409.920935834 -409.922604681 -409.922604681 Force two-norm initial, final = 0.823581 6.61003e-12 Force max component initial, final = 0.589491 3.94417e-12 Final line search alpha, max atom move = 1 3.94417e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.02 | 33.02 | 33.02 | 0.0 | 92.17 Neigh | 0.89497 | 0.89497 | 0.89497 | 0.0 | 2.50 Comm | 0.76579 | 0.76579 | 0.76579 | 0.0 | 2.14 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.06 Other | | 1.123 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71634 ave 71634 max 71634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71634 Ave neighs/atom = 617.534 Neighbor list builds = 80 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624808 -409.96363 -409.96363 -78.468386 -477.21705 604.23945 -362.42756 -409.96363 0 1624900 -409.96421 -409.96421 2.5018149 -4.8083375 -1.8020542 14.115836 -409.96421 0 1625000 -409.96421 -409.96421 0.30073427 -2.1203951 2.6365068 0.38609111 -409.96421 0 1625100 -409.96421 -409.96421 -0.051432182 1.2182769 -0.12907388 -1.2434995 -409.96421 0 1625200 -409.96421 -409.96421 -0.25445236 -0.4281816 -0.28377624 -0.05139924 -409.96421 0 1625300 -409.96421 -409.96421 -0.0015031348 0.022606402 0.0086771543 -0.035792961 -409.96421 0 1625400 -409.96421 -409.96421 -3.0344273e-05 -0.00016852826 -3.2788334e-05 0.00011028378 -409.96421 0 1625500 -409.96421 -409.96421 -2.0809576e-06 6.7170289e-06 -5.6947538e-06 -7.265148e-06 -409.96421 0 1625520 -409.96421 -409.96421 -3.2055287e-06 2.6453652e-06 1.401338e-06 -1.3663289e-05 -409.96421 0 Loop time of 32.8328 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 = -409.963630996 -409.964212909 -409.964212909 Force two-norm initial, final = 0.730976 1.19413e-08 Force max component initial, final = 0.513495 1.16122e-08 Final line search alpha, max atom move = 1 1.16122e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.558 | 30.558 | 30.558 | 0.0 | 93.07 Neigh | 0.59513 | 0.59513 | 0.59513 | 0.0 | 1.81 Comm | 0.54406 | 0.54406 | 0.54406 | 0.0 | 1.66 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.001987 | 0.001987 | 0.001987 | 0.0 | 0.01 Other | | 1.133 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625520 -409.96962 -409.96962 -8.9546851 -614.98567 631.06177 -42.940149 -409.96962 0 1625600 -409.96982 -409.96982 -4.0594374 -4.1119365 -7.3832447 -0.68313106 -409.96982 0 1625700 -409.96983 -409.96983 2.7713354 2.6518182 4.0821161 1.5800717 -409.96983 0 1625800 -409.96983 -409.96983 0.42548555 0.96079388 -1.4582988 1.7739616 -409.96983 0 1625900 -409.96983 -409.96983 0.56828271 1.4295976 1.1037751 -0.82852457 -409.96983 0 1626000 -409.96983 -409.96983 -0.0010671204 -0.00089907272 0.0018021203 -0.0041044089 -409.96983 0 1626100 -409.96983 -409.96983 -2.4489353e-05 -0.00071233786 0.00021319745 0.00042567235 -409.96983 0 1626200 -409.96983 -409.96983 1.3023945e-05 1.2082387e-05 1.2426451e-05 1.4562999e-05 -409.96983 0 1626300 -409.96983 -409.96983 1.2975762e-07 2.0361441e-07 4.4049958e-08 1.4160848e-07 -409.96983 0 1626377 -409.96983 -409.96983 2.8531717e-11 1.8397909e-09 -1.0580467e-10 -1.6483911e-09 -409.96983 0 Loop time of 39.4093 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 = -409.96961576 -409.969826022 -409.969826022 Force two-norm initial, final = 0.750167 5.10958e-12 Force max component initial, final = 0.536258 1.56392e-12 Final line search alpha, max atom move = 1 1.56392e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.984 | 36.984 | 36.984 | 0.0 | 93.85 Neigh | 0.51002 | 0.51002 | 0.51002 | 0.0 | 1.29 Comm | 0.47396 | 0.47396 | 0.47396 | 0.0 | 1.20 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.06 Other | | 1.418 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71646 ave 71646 max 71646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71646 Ave neighs/atom = 617.638 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 : 1626377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626377 -409.94545 -409.94545 45.240316 -706.28848 628.26046 213.74897 -409.94545 0 1626400 -409.9458 -409.9458 16.950453 5.8096326 39.769911 5.2718171 -409.9458 0 1626500 -409.94581 -409.94581 -0.12599441 -0.22268803 -0.2976623 0.14236711 -409.94581 0 1626600 -409.94581 -409.94581 -0.058965429 -0.062587164 0.11076905 -0.22507818 -409.94581 0 1626700 -409.94581 -409.94581 -0.11358838 -0.091136681 -0.065384165 -0.18424428 -409.94581 0 1626800 -409.94581 -409.94581 -0.00030910888 -0.00042530495 -0.00050588595 3.8642583e-06 -409.94581 0 1626900 -409.94581 -409.94581 4.1612399e-07 -4.3243516e-05 4.6402907e-05 -1.9110188e-06 -409.94581 0 1627000 -409.94581 -409.94581 -1.0893056e-07 -1.4688153e-07 -9.1515936e-08 -8.8394228e-08 -409.94581 0 1627011 -409.94581 -409.94581 -1.2711763e-07 1.7977595e-07 -1.674474e-07 -3.9368143e-07 -409.94581 0 Loop time of 29.1745 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 = -409.945448339 -409.945813651 -409.945813651 Force two-norm initial, final = 0.826045 3.98678e-10 Force max component initial, final = 0.600179 3.34521e-10 Final line search alpha, max atom move = 1 3.34521e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.453 | 27.453 | 27.453 | 0.0 | 94.10 Neigh | 0.23078 | 0.23078 | 0.23078 | 0.0 | 0.79 Comm | 0.4104 | 0.4104 | 0.4104 | 0.0 | 1.41 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.022485 | 0.022485 | 0.022485 | 0.0 | 0.08 Other | | 1.058 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1627011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627011 -409.97616 -409.97616 -55.173634 6.6582219 90.632523 -262.81165 -409.97616 0 1627100 -409.97639 -409.97639 -8.274539 -16.274978 -3.6086446 -4.9399939 -409.97639 0 1627200 -409.97639 -409.97639 0.13070307 0.81121562 0.44544113 -0.86454755 -409.97639 0 1627300 -409.97639 -409.97639 -0.060660401 0.22314924 -0.23333408 -0.17179636 -409.97639 0 1627400 -409.97639 -409.97639 0.00061458147 -0.00016690041 0.0034837211 -0.0014730763 -409.97639 0 1627500 -409.97639 -409.97639 -1.891623e-06 1.251896e-05 -1.0069168e-05 -8.1246619e-06 -409.97639 0 1627600 -409.97639 -409.97639 -6.5521351e-08 -7.2306436e-08 -2.9696998e-08 -9.4560618e-08 -409.97639 0 1627700 -409.97639 -409.97639 3.6230284e-09 -6.04394e-09 1.6953556e-08 -4.0530472e-11 -409.97639 0 1627717 -409.97639 -409.97639 7.1297213e-09 8.8572154e-09 8.5602191e-09 3.9717295e-09 -409.97639 0 Loop time of 32.6281 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 = -409.976159304 -409.976390924 -409.976390924 Force two-norm initial, final = 0.24833 1.11525e-11 Force max component initial, final = 0.223335 7.52649e-12 Final line search alpha, max atom move = 1 7.52649e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.288 | 30.288 | 30.288 | 0.0 | 92.83 Neigh | 0.50692 | 0.50692 | 0.50692 | 0.0 | 1.55 Comm | 0.49245 | 0.49245 | 0.49245 | 0.0 | 1.51 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.01 Other | | 1.338 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1627717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627717 -409.9353 -409.9353 75.622395 -750.94439 623.46079 354.35079 -409.9353 0 1627800 -409.93592 -409.93592 -1.4127819 -1.6353805 -0.93060151 -1.6723637 -409.93592 0 1627900 -409.93592 -409.93592 0.91319812 -0.13243664 1.3373375 1.5346935 -409.93592 0 1628000 -409.93592 -409.93592 -1.3106187 -0.73407383 -1.3096692 -1.888113 -409.93592 0 1628100 -409.93592 -409.93592 -0.030662568 0.12152732 0.21283441 -0.42634944 -409.93592 0 1628200 -409.93592 -409.93592 -0.005526385 -0.0010441207 -0.023013799 0.007478765 -409.93592 0 1628300 -409.93592 -409.93592 -0.0016763135 -0.0014689741 -0.0028063814 -0.00075358508 -409.93592 0 1628400 -409.93592 -409.93592 -5.3720034e-05 -7.5896572e-05 -7.350258e-05 -1.176095e-05 -409.93592 0 1628500 -409.93592 -409.93592 -3.5454958e-08 8.6855465e-08 -1.2637446e-07 -6.684588e-08 -409.93592 0 1628501 -409.93592 -409.93592 1.4200842e-07 1.993376e-07 7.9433746e-08 1.4725393e-07 -409.93592 0 Loop time of 36.1213 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935301534 -409.935922298 -409.935922298 Force two-norm initial, final = 0.88839 2.24819e-10 Force max component initial, final = 0.638121 1.69466e-10 Final line search alpha, max atom move = 1 1.69466e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.877 | 33.877 | 33.877 | 0.0 | 93.79 Neigh | 0.51815 | 0.51815 | 0.51815 | 0.0 | 1.43 Comm | 0.49443 | 0.49443 | 0.49443 | 0.0 | 1.37 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.01 Other | | 1.229 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1628501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628501 -409.88208 -409.88208 103.47987 -729.96603 569.55552 470.85012 -409.88208 0 1628600 -409.88295 -409.88295 0.57309666 1.1396782 -1.4000109 1.9796227 -409.88295 0 1628700 -409.88295 -409.88295 0.2513772 -0.99734692 1.9599696 -0.20849104 -409.88295 0 1628800 -409.88295 -409.88295 0.0079612053 0.024993853 0.0051067582 -0.0062169951 -409.88295 0 1628900 -409.88295 -409.88295 -0.00032345203 0.0042913034 0.00038013659 -0.0056417961 -409.88295 0 1629000 -409.88295 -409.88295 -3.1050429e-08 -1.4154459e-07 -1.5606428e-07 2.0445758e-07 -409.88295 0 1629050 -409.88295 -409.88295 -1.5574352e-09 -1.7621536e-08 -2.9789935e-09 1.5928224e-08 -409.88295 0 Loop time of 25.4789 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.882076214 -409.882947873 -409.882947873 Force two-norm initial, final = 0.892913 3.17447e-11 Force max component initial, final = 0.620328 1.49817e-11 Final line search alpha, max atom move = 1 1.49817e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 92.95 Neigh | 0.5261 | 0.5261 | 0.5261 | 0.0 | 2.06 Comm | 0.27966 | 0.27966 | 0.27966 | 0.0 | 1.10 Output | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.07 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.01 Other | | 0.9731 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1629050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629050 -409.82546 -409.82546 108.76027 -665.76508 491.81987 500.22602 -409.82546 0 1629100 -409.82635 -409.82635 18.338017 -35.920517 53.536834 37.397736 -409.82635 0 1629200 -409.82637 -409.82637 -0.14094985 -0.24004174 -0.33076286 0.14795504 -409.82637 0 1629300 -409.82637 -409.82637 -0.30934031 -0.38971038 -0.13131024 -0.4070003 -409.82637 0 1629400 -409.82637 -409.82637 0.0017326553 -0.053642878 -0.036642379 0.095483223 -409.82637 0 1629500 -409.82637 -409.82637 -0.028982055 -0.044651888 0.016624419 -0.058918696 -409.82637 0 1629600 -409.82637 -409.82637 -0.00030017494 -0.00033323153 -0.0051493367 0.0045820434 -409.82637 0 1629700 -409.82637 -409.82637 -0.0035579032 -0.014698776 -0.0049802634 0.0090053304 -409.82637 0 1629800 -409.82637 -409.82637 0.00035211467 -0.0015823065 0.0024945954 0.00014405508 -409.82637 0 1629900 -409.82637 -409.82637 9.7996464e-08 1.0246096e-07 9.0535525e-08 1.0099291e-07 -409.82637 0 1630000 -409.82637 -409.82637 1.4304068e-09 -7.3639101e-09 6.719311e-09 4.9358194e-09 -409.82637 0 1630082 -409.82637 -409.82637 1.6485833e-09 1.4435632e-09 3.279764e-10 3.1742104e-09 -409.82637 0 Loop time of 47.0409 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 = -409.825458471 -409.826374393 -409.826374393 Force two-norm initial, final = 0.834365 3.87491e-12 Force max component initial, final = 0.565812 2.69741e-12 Final line search alpha, max atom move = 1 2.69741e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.341 | 44.341 | 44.341 | 0.0 | 94.26 Neigh | 0.3523 | 0.3523 | 0.3523 | 0.0 | 0.75 Comm | 0.70531 | 0.70531 | 0.70531 | 0.0 | 1.50 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.00 Modify | 0.023176 | 0.023176 | 0.023176 | 0.0 | 0.05 Other | | 1.619 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630082 -409.77308 -409.77308 103.18952 -559.99577 399.58831 469.97603 -409.77308 0 1630100 -409.77373 -409.77373 -7.9600945 -13.388013 -14.838285 4.3460138 -409.77373 0 1630200 -409.77384 -409.77384 0.0603971 0.095549974 0.20488081 -0.11923949 -409.77384 0 1630300 -409.77384 -409.77384 0.38092089 0.68911986 -0.60174495 1.0553878 -409.77384 0 1630400 -409.77384 -409.77384 0.19859908 -0.2711492 0.28667307 0.58027337 -409.77384 0 1630500 -409.77384 -409.77384 -0.30561992 0.47181162 0.36796561 -1.756637 -409.77384 0 1630600 -409.77384 -409.77384 0.0030037746 0.0012375314 0.0060164606 0.0017573319 -409.77384 0 1630700 -409.77384 -409.77384 0.00013426226 0.00042246182 -0.00029491921 0.00027524417 -409.77384 0 1630800 -409.77384 -409.77384 7.7218014e-07 0.00032673488 -0.00034246755 1.8049215e-05 -409.77384 0 1630900 -409.77384 -409.77384 8.5618734e-08 1.2504674e-07 6.9774078e-08 6.2035382e-08 -409.77384 0 1630952 -409.77384 -409.77384 2.6665326e-08 3.1838502e-08 1.8892916e-08 2.9264561e-08 -409.77384 0 Loop time of 39.9102 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 = -409.773077288 -409.773838042 -409.773838042 Force two-norm initial, final = 0.720559 4.0746e-11 Force max component initial, final = 0.475961 2.70702e-11 Final line search alpha, max atom move = 1 2.70702e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.482 | 37.482 | 37.482 | 0.0 | 93.92 Neigh | 0.4905 | 0.4905 | 0.4905 | 0.0 | 1.23 Comm | 0.47432 | 0.47432 | 0.47432 | 0.0 | 1.19 Output | 0.016795 | 0.016795 | 0.016795 | 0.0 | 0.04 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.01 Other | | 1.444 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630952 -409.73077 -409.73077 84.209593 -425.58461 296.55213 381.66125 -409.73077 0 1631000 -409.73124 -409.73124 18.868625 16.575121 30.747954 9.2828008 -409.73124 0 1631100 -409.73126 -409.73126 0.044306646 -0.080750156 -0.086258002 0.2999281 -409.73126 0 1631200 -409.73126 -409.73126 0.0033975595 -0.037282835 0.027928947 0.019546567 -409.73126 0 1631300 -409.73126 -409.73126 -0.0027541265 -0.003880943 -0.0067603277 0.0023788913 -409.73126 0 1631400 -409.73126 -409.73126 -1.1289337e-07 1.249662e-06 -1.0372775e-06 -5.5106458e-07 -409.73126 0 1631500 -409.73126 -409.73126 -2.3046889e-08 -2.7916702e-08 -1.6681e-08 -2.4542964e-08 -409.73126 0 1631549 -409.73126 -409.73126 -2.849824e-09 -1.1586698e-09 -1.9222383e-09 -5.468564e-09 -409.73126 0 Loop time of 27.4645 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 = -409.730766466 -409.731256447 -409.731256447 Force two-norm initial, final = 0.55796 9.25946e-12 Force max component initial, final = 0.361748 4.64799e-12 Final line search alpha, max atom move = 1 4.64799e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 93.60 Neigh | 0.40544 | 0.40544 | 0.40544 | 0.0 | 1.48 Comm | 0.41674 | 0.41674 | 0.41674 | 0.0 | 1.52 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.08 Other | | 0.913 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71534 ave 71534 max 71534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71534 Ave neighs/atom = 616.672 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 : 1631549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631549 -409.70262 -409.70262 57.014632 -272.81774 185.53492 258.32671 -409.70262 0 1631600 -409.70283 -409.70283 -3.8042048 -8.2419093 -4.0562835 0.8855784 -409.70283 0 1631700 -409.70284 -409.70284 -1.5492177 0.33115004 -2.4313172 -2.5474859 -409.70284 0 1631800 -409.70284 -409.70284 0.37763283 -0.72301644 0.39229892 1.463616 -409.70284 0 1631900 -409.70284 -409.70284 0.19507466 0.21034629 0.16536134 0.20951634 -409.70284 0 1632000 -409.70284 -409.70284 0.0025985856 0.0067016189 0.00046202455 0.00063211332 -409.70284 0 1632100 -409.70284 -409.70284 2.7978986e-06 3.7849959e-05 -2.0013135e-05 -9.4431292e-06 -409.70284 0 1632200 -409.70284 -409.70284 1.0939155e-07 -4.4394937e-07 9.0065873e-07 -1.2853472e-07 -409.70284 0 1632300 -409.70284 -409.70284 5.8928024e-08 1.271666e-07 2.9824028e-08 1.9793444e-08 -409.70284 0 1632394 -409.70284 -409.70284 9.2684033e-10 8.7535492e-10 -4.2351684e-10 2.3286829e-09 -409.70284 0 Loop time of 38.4287 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 = -409.702616763 -409.702836496 -409.702836496 Force two-norm initial, final = 0.36349 3.09236e-12 Force max component initial, final = 0.231911 1.97943e-12 Final line search alpha, max atom move = 1 1.97943e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.283 | 36.283 | 36.283 | 0.0 | 94.42 Neigh | 0.22654 | 0.22654 | 0.22654 | 0.0 | 0.59 Comm | 0.48077 | 0.48077 | 0.48077 | 0.0 | 1.25 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.06 Other | | 1.416 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632394 -409.6911 -409.6911 20.050303 -110.39741 71.620329 98.927995 -409.6911 0 1632400 -409.69113 -409.69113 13.441778 15.330243 13.950238 11.044853 -409.69113 0 1632500 -409.69114 -409.69114 -1.2124608 -1.9349849 -0.017117129 -1.6852805 -409.69114 0 1632600 -409.69114 -409.69114 1.1993123 1.1758638 1.9774258 0.44464728 -409.69114 0 1632700 -409.69114 -409.69114 -0.092692443 -0.32786729 0.30473933 -0.25494937 -409.69114 0 1632800 -409.69114 -409.69114 0.021024552 -0.39753726 0.2363523 0.22425861 -409.69114 0 1632891 -409.69114 -409.69114 -0.00058858924 -0.0016967116 0.0011225428 -0.0011915989 -409.69114 0 Loop time of 22.5764 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 = -409.691098984 -409.691139354 -409.691139354 Force two-norm initial, final = 0.143484 5.77989e-06 Force max component initial, final = 0.0938483 1.44246e-06 Final line search alpha, max atom move = 1 1.44246e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.34 | 21.34 | 21.34 | 0.0 | 94.52 Neigh | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.52 Comm | 0.34104 | 0.34104 | 0.34104 | 0.0 | 1.51 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.7766 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632891 -409.69713 -409.69713 -9.312619 57.805233 -36.899755 -48.843335 -409.69713 0 1632900 -409.69714 -409.69714 -26.879528 -15.782431 -32.294145 -32.562009 -409.69714 0 1633000 -409.69715 -409.69715 -0.41781003 0.47199889 -0.44214266 -1.2832863 -409.69715 0 1633100 -409.69715 -409.69715 -0.4012768 -0.43617786 -0.37396508 -0.39368747 -409.69715 0 1633187 -409.69715 -409.69715 -0.072428185 -0.010285619 -0.044938628 -0.16206031 -409.69715 0 Loop time of 13.5616 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69713324 -409.697148618 -409.697148618 Force two-norm initial, final = 0.0742489 0.000144415 Force max component initial, final = 0.0491407 0.00013777 Final line search alpha, max atom move = 1 0.00013777 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.672 | 12.672 | 12.672 | 0.0 | 93.44 Neigh | 0.17054 | 0.17054 | 0.17054 | 0.0 | 1.26 Comm | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.16 Other | | 0.4574 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1633187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633187 -409.72021 -409.72021 -45.721111 221.20028 -149.92075 -208.44286 -409.72021 0 1633200 -409.72033 -409.72033 0.4287525 32.240646 10.38486 -41.339249 -409.72033 0 1633300 -409.72036 -409.72036 1.4411746 4.7009161 0.82285086 -1.2002433 -409.72036 0 1633400 -409.72036 -409.72036 -0.16415604 0.21021954 0.12485428 -0.82754195 -409.72036 0 1633500 -409.72036 -409.72036 -0.015425968 -0.0011057996 -0.030620369 -0.014551735 -409.72036 0 1633593 -409.72036 -409.72036 -8.4612063e-05 -0.0039861183 0.0035134016 0.00021888053 -409.72036 0 Loop time of 18.8735 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 = -409.72021188 -409.720359332 -409.720359332 Force two-norm initial, final = 0.294121 4.60171e-06 Force max component initial, final = 0.188043 3.38814e-06 Final line search alpha, max atom move = 1 3.38814e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.426 | 17.426 | 17.426 | 0.0 | 92.33 Neigh | 0.33256 | 0.33256 | 0.33256 | 0.0 | 1.76 Comm | 0.33578 | 0.33578 | 0.33578 | 0.0 | 1.78 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.7779 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71510 ave 71510 max 71510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71510 Ave neighs/atom = 616.466 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 : 1633593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633593 -409.75832 -409.75832 -74.415129 373.7058 -259.95847 -336.99272 -409.75832 0 1633600 -409.75859 -409.75859 26.462028 28.587293 34.416779 16.382012 -409.75859 0 1633700 -409.75871 -409.75871 -0.64998975 -3.8845388 -0.67310119 2.6076708 -409.75871 0 1633800 -409.75871 -409.75871 -0.33891827 -0.449469 -0.4090033 -0.15828252 -409.75871 0 1633900 -409.75871 -409.75871 0.0085177774 0.020624249 0.030140558 -0.025211475 -409.75871 0 1633963 -409.75871 -409.75871 0.0013819971 -0.0021614858 0.02014619 -0.013838713 -409.75871 0 Loop time of 17.3374 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758317454 -409.758709267 -409.758709267 Force two-norm initial, final = 0.490923 3.0705e-05 Force max component initial, final = 0.317677 1.71268e-05 Final line search alpha, max atom move = 1 1.71268e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.975 | 15.975 | 15.975 | 0.0 | 92.14 Neigh | 0.40987 | 0.40987 | 0.40987 | 0.0 | 2.36 Comm | 0.2233 | 0.2233 | 0.2233 | 0.0 | 1.29 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.01 Other | | 0.7276 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1633963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633963 -409.80782 -409.80782 -93.955245 511.74269 -360.41077 -433.19766 -409.80782 0 1634000 -409.80845 -409.80845 25.921502 41.577204 50.340623 -14.153321 -409.80845 0 1634100 -409.80848 -409.80848 -3.4963197 -2.4227939 -4.2365572 -3.8296081 -409.80848 0 1634200 -409.80848 -409.80848 -0.56528334 0.080662352 0.32226618 -2.0987786 -409.80848 0 1634300 -409.80848 -409.80848 0.53593639 0.27118571 0.38761061 0.94901286 -409.80848 0 1634400 -409.80848 -409.80848 0.0017613926 0.0048350075 -0.0027673181 0.0032164884 -409.80848 0 1634500 -409.80848 -409.80848 -4.4223483e-06 -1.11881e-05 -8.3630601e-06 6.2841149e-06 -409.80848 0 1634600 -409.80848 -409.80848 -1.4177712e-07 -2.8682922e-08 -2.5757214e-07 -1.3907631e-07 -409.80848 0 1634642 -409.80848 -409.80848 -4.7661084e-09 -6.3918347e-09 -6.2933767e-09 -1.6131138e-09 -409.80848 0 Loop time of 31.6302 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 = -409.807818839 -409.808484095 -409.808484095 Force two-norm initial, final = 0.658708 1.38792e-11 Force max component initial, final = 0.434993 5.43145e-12 Final line search alpha, max atom move = 1 5.43145e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.203 | 29.203 | 29.203 | 0.0 | 92.33 Neigh | 0.54023 | 0.54023 | 0.54023 | 0.0 | 1.71 Comm | 0.45395 | 0.45395 | 0.45395 | 0.0 | 1.44 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0021966 | 0.0021966 | 0.0021966 | 0.0 | 0.01 Other | | 1.431 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71550 ave 71550 max 71550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71550 Ave neighs/atom = 616.81 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634642 -409.86342 -409.86342 -102.84387 623.11429 -449.3587 -482.2872 -409.86342 0 1634700 -409.86426 -409.86426 -4.3331677 -2.896324 -4.183724 -5.9194551 -409.86426 0 1634800 -409.86428 -409.86428 0.10181393 -1.275726 -0.23817895 1.8193467 -409.86428 0 1634900 -409.86428 -409.86428 0.096149262 0.097167468 1.600938 -1.4096577 -409.86428 0 1635000 -409.86428 -409.86428 0.036144469 0.31831791 -0.29016245 0.08027794 -409.86428 0 1635100 -409.86428 -409.86428 -0.0050017898 0.024934137 0.065115338 -0.10505484 -409.86428 0 1635200 -409.86428 -409.86428 0.0016065081 0.00048163666 0.0068035497 -0.0024656622 -409.86428 0 1635300 -409.86428 -409.86428 0.0002168025 0.00013089373 0.00038896656 0.00013054723 -409.86428 0 1635400 -409.86428 -409.86428 6.1696394e-07 6.914023e-07 4.2638605e-07 7.3310347e-07 -409.86428 0 1635500 -409.86428 -409.86428 2.8054541e-09 5.9542847e-09 -1.1361529e-09 3.5982303e-09 -409.86428 0 1635597 -409.86428 -409.86428 1.3988749e-09 4.5906049e-09 -2.3510281e-09 1.957048e-09 -409.86428 0 Loop time of 44.9167 on 1 procs for 955 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 = -409.863421786 -409.864281888 -409.864281888 Force two-norm initial, final = 0.783193 5.46168e-12 Force max component initial, final = 0.529623 3.90029e-12 Final line search alpha, max atom move = 1 3.90029e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.141 | 42.141 | 42.141 | 0.0 | 93.82 Neigh | 0.54141 | 0.54141 | 0.54141 | 0.0 | 1.21 Comm | 0.60394 | 0.60394 | 0.60394 | 0.0 | 1.34 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.02359 | 0.02359 | 0.02359 | 0.0 | 0.05 Other | | 1.606 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635597 -409.91813 -409.91813 -101.19198 698.9427 -531.21078 -471.30785 -409.91813 0 1635600 -409.9184 -409.9184 46.693363 8.0555668 299.82689 -167.80237 -409.9184 0 1635700 -409.91901 -409.91901 -0.99711552 -3.178634 -0.51996523 0.70725264 -409.91901 0 1635800 -409.91901 -409.91901 -0.43225058 -0.035341757 -0.70491218 -0.5564978 -409.91901 0 1635900 -409.91901 -409.91901 0.039952725 0.20488315 0.018987379 -0.10401235 -409.91901 0 1636000 -409.91901 -409.91901 -0.076965916 -0.31702977 0.15188184 -0.065749818 -409.91901 0 1636100 -409.91901 -409.91901 -0.00037883064 -0.00099401696 -5.2123054e-05 -9.0351919e-05 -409.91901 0 1636200 -409.91901 -409.91901 -3.8609413e-07 -4.2540519e-07 -4.517209e-06 3.7843317e-06 -409.91901 0 1636300 -409.91901 -409.91901 9.3735842e-08 -1.4257955e-07 1.5709929e-08 4.0807715e-07 -409.91901 0 1636400 -409.91901 -409.91901 -1.0663388e-08 -1.7253014e-08 -1.1348678e-08 -3.3884717e-09 -409.91901 0 1636500 -409.91901 -409.91901 9.7020034e-10 -1.5394215e-09 3.1150056e-09 1.3350169e-09 -409.91901 0 1636512 -409.91901 -409.91901 -1.6558304e-09 -2.6979218e-09 -1.826182e-09 -4.4338753e-10 -409.91901 0 Loop time of 43.2847 on 1 procs for 915 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 = -409.918132139 -409.919012902 -409.919012902 Force two-norm initial, final = 0.857545 3.27941e-12 Force max component initial, final = 0.594027 2.29193e-12 Final line search alpha, max atom move = 1 2.29193e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.754 | 40.754 | 40.754 | 0.0 | 94.15 Neigh | 0.54176 | 0.54176 | 0.54176 | 0.0 | 1.25 Comm | 0.57073 | 0.57073 | 0.57073 | 0.0 | 1.32 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.00 Modify | 0.023517 | 0.023517 | 0.023517 | 0.0 | 0.05 Other | | 1.394 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1636512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636512 -409.96341 -409.96341 -81.92828 733.00177 -593.81849 -384.96813 -409.96341 0 1636600 -409.96409 -409.96409 -3.1037495 10.031794 -5.5898869 -13.753156 -409.96409 0 1636700 -409.9641 -409.9641 -0.28365956 0.046682053 -0.44557823 -0.45208249 -409.9641 0 1636800 -409.9641 -409.9641 -0.1521554 -0.56935284 0.044591733 0.068294895 -409.9641 0 1636900 -409.9641 -409.9641 -0.067469488 0.038926828 -0.10832931 -0.13300598 -409.9641 0 1637000 -409.9641 -409.9641 -0.0049270532 0.019620715 -0.040010061 0.0056081861 -409.9641 0 1637013 -409.9641 -409.9641 -0.0075501058 -0.019889184 -0.002576392 -0.0001847418 -409.9641 0 Loop time of 24.1243 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 = -409.963408852 -409.964100856 -409.964100856 Force two-norm initial, final = 0.873061 1.72449e-05 Force max component initial, final = 0.622927 1.68947e-05 Final line search alpha, max atom move = 1 1.68947e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.54 | 21.54 | 21.54 | 0.0 | 89.29 Neigh | 1.0808 | 1.0808 | 1.0808 | 0.0 | 4.48 Comm | 0.42481 | 0.42481 | 0.42481 | 0.0 | 1.76 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.09 Other | | 1.057 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1637013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637013 -409.98988 -409.98988 -49.278451 717.29893 -639.4666 -225.66769 -409.98988 0 1637100 -409.99027 -409.99027 -9.4838404 -6.6937806 -2.9062717 -18.851469 -409.99027 0 1637200 -409.99027 -409.99027 0.28728116 -0.97758424 0.81016132 1.0292664 -409.99027 0 1637300 -409.99027 -409.99027 0.099854767 -1.2841722 -0.20724824 1.7909848 -409.99027 0 1637400 -409.99027 -409.99027 0.057098338 0.068269195 0.040503436 0.062522383 -409.99027 0 1637500 -409.99027 -409.99027 -0.0046177974 -0.011419559 -0.00076052729 -0.0016733063 -409.99027 0 1637600 -409.99027 -409.99027 -3.5370375e-06 -3.5135942e-06 -1.8685693e-05 1.1588175e-05 -409.99027 0 1637700 -409.99027 -409.99027 5.0541694e-09 5.3196072e-08 -9.741222e-08 5.9378657e-08 -409.99027 0 1637800 -409.99027 -409.99027 1.8848591e-08 2.5133702e-09 5.0119851e-08 3.9125532e-09 -409.99027 0 1637833 -409.99027 -409.99027 -8.8757905e-09 2.0894364e-08 -3.669177e-08 -1.0829966e-08 -409.99027 0 Loop time of 37.7024 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 = -409.989876758 -409.990269992 -409.990269992 Force two-norm initial, final = 0.841479 3.76072e-11 Force max component initial, final = 0.609545 3.11897e-11 Final line search alpha, max atom move = 1 3.11897e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.32 | 35.32 | 35.32 | 0.0 | 93.68 Neigh | 0.36582 | 0.36582 | 0.36582 | 0.0 | 0.97 Comm | 0.55502 | 0.55502 | 0.55502 | 0.0 | 1.47 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.01 Other | | 1.459 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1637833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637833 -409.98834 -409.98834 3.6969367 653.95726 -656.60448 13.738028 -409.98834 0 1637900 -409.98856 -409.98856 -3.1912643 -5.4148991 -1.1842259 -2.9746678 -409.98856 0 1638000 -409.98856 -409.98856 -1.361088 -0.62534642 3.7193652 -7.1772828 -409.98856 0 1638100 -409.98856 -409.98856 1.1040618 1.8069201 0.73641656 0.76884883 -409.98856 0 1638200 -409.98856 -409.98856 -2.3096047 -1.1625681 -2.8195271 -2.9467189 -409.98856 0 1638300 -409.98857 -409.98857 -0.037579261 -0.062433732 -0.17146886 0.12116481 -409.98857 0 1638400 -409.98857 -409.98857 0.12246676 0.11871643 0.06945316 0.17923069 -409.98857 0 1638426 -409.98857 -409.98857 -0.01847392 0.016361671 -0.0708069 -0.00097653115 -409.98857 0 Loop time of 27.0308 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 = -409.988342814 -409.988565062 -409.988565062 Force two-norm initial, final = 0.787899 6.24418e-05 Force max component initial, final = 0.557948 6.01899e-05 Final line search alpha, max atom move = 1 6.01899e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.433 | 25.433 | 25.433 | 0.0 | 94.09 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 0.09 Comm | 0.34405 | 0.34405 | 0.34405 | 0.0 | 1.27 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.01 Other | | 1.227 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638426 -409.95151 -409.95151 71.560408 538.11361 -649.53282 326.10043 -409.95151 0 1638500 -409.95203 -409.95203 0.51960577 2.0933496 -2.1516024 1.6170701 -409.95203 0 1638600 -409.95204 -409.95204 -0.28425702 -0.49904641 1.1551443 -1.508869 -409.95204 0 1638700 -409.95204 -409.95204 -0.00040546938 0.18580661 -0.12339333 -0.063629696 -409.95204 0 1638775 -409.95204 -409.95204 0.006686821 0.013817129 0.0014767371 0.0047665968 -409.95204 0 Loop time of 16.2277 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951514822 -409.952035978 -409.952035978 Force two-norm initial, final = 0.77454 1.37104e-05 Force max component initial, final = 0.55194 1.17383e-05 Final line search alpha, max atom move = 1 1.17383e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.019 | 15.019 | 15.019 | 0.0 | 92.55 Neigh | 0.25599 | 0.25599 | 0.25599 | 0.0 | 1.58 Comm | 0.33759 | 0.33759 | 0.33759 | 0.0 | 2.08 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.13 Other | | 0.5932 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1638775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638775 -409.87571 -409.87571 139.04013 370.51885 -618.05752 664.65906 -409.87571 0 1638800 -409.87707 -409.87707 -148.44726 -151.90634 -0.39611788 -293.03932 -409.87707 0 1638900 -409.87724 -409.87724 3.9305663 2.6773735 4.892872 4.2214533 -409.87724 0 1639000 -409.87724 -409.87724 0.46959387 -0.52547243 -0.80493055 2.7391846 -409.87724 0 1639100 -409.87724 -409.87724 -0.18378024 -0.55323968 0.27471051 -0.27281157 -409.87724 0 1639200 -409.87724 -409.87724 -0.031740418 -0.029010563 0.090336655 -0.15654734 -409.87724 0 1639300 -409.87724 -409.87724 0.0012232079 0.0055599073 0.003323858 -0.0052141416 -409.87724 0 1639331 -409.87724 -409.87724 -0.0047414206 0.0014951176 -0.0074727479 -0.0082466316 -409.87724 0 Loop time of 26.0649 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875707207 -409.877239224 -409.877239224 Force two-norm initial, final = 0.855479 9.74311e-06 Force max component initial, final = 0.564822 7.00699e-06 Final line search alpha, max atom move = 1 7.00699e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.041 | 24.041 | 24.041 | 0.0 | 92.23 Neigh | 0.55696 | 0.55696 | 0.55696 | 0.0 | 2.14 Comm | 0.39616 | 0.39616 | 0.39616 | 0.0 | 1.52 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0019023 | 0.0019023 | 0.0019023 | 0.0 | 0.01 Other | | 1.069 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 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 : 1639331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639331 -409.76197 -409.76197 214.77124 185.05151 -561.30924 1020.5715 -409.76197 0 1639400 -409.76519 -409.76519 -2.0978372 -2.2429633 1.7337767 -5.7843249 -409.76519 0 1639500 -409.76523 -409.76523 -0.54591113 -0.53627652 -1.1905379 0.08908101 -409.76523 0 1639600 -409.76524 -409.76524 -1.1435957 -0.57551839 -1.9095447 -0.94572399 -409.76524 0 1639700 -409.76524 -409.76524 0.025972084 0.020396024 0.020046658 0.03747357 -409.76524 0 1639800 -409.76524 -409.76524 3.8776844e-06 -8.7426585e-06 2.9481423e-05 -9.105711e-06 -409.76524 0 1639900 -409.76524 -409.76524 3.3306569e-07 2.8124189e-07 3.2222661e-07 3.9572856e-07 -409.76524 0 1639965 -409.76524 -409.76524 -8.7898403e-09 -6.1684153e-09 1.1820386e-10 -2.0319309e-08 -409.76524 0 Loop time of 29.6266 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761973027 -409.765235444 -409.765235444 Force two-norm initial, final = 1.04437 2.75332e-11 Force max component initial, final = 0.867362 1.72656e-11 Final line search alpha, max atom move = 1 1.72656e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.266 | 27.266 | 27.266 | 0.0 | 92.03 Neigh | 0.77125 | 0.77125 | 0.77125 | 0.0 | 2.60 Comm | 0.44974 | 0.44974 | 0.44974 | 0.0 | 1.52 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.07 Modify | 0.0017717 | 0.0017717 | 0.0017717 | 0.0 | 0.01 Other | | 1.117 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639965 -409.61597 -409.61597 278.94808 -13.674521 -491.68533 1342.2041 -409.61597 0 1640000 -409.62091 -409.62091 -4.6518943 -94.825143 141.85435 -60.98489 -409.62091 0 1640100 -409.6213 -409.6213 -5.3665057 -2.5781882 -6.528938 -6.9923909 -409.6213 0 1640200 -409.62131 -409.62131 -0.63263686 -1.207366 -2.6025154 1.9119707 -409.62131 0 1640300 -409.62131 -409.62131 -0.86908438 -2.3333829 -0.26119072 -0.012679514 -409.62131 0 1640400 -409.62131 -409.62131 -1.5154379 -1.4756212 -1.8405128 -1.2301796 -409.62131 0 1640500 -409.62131 -409.62131 0.010886469 0.012772455 0.0183357 0.0015512528 -409.62131 0 1640600 -409.62131 -409.62131 0.057958037 0.081142475 0.045677792 0.047053845 -409.62131 0 1640700 -409.62131 -409.62131 0.0030142321 0.0049964408 0.003137636 0.00090861958 -409.62131 0 1640800 -409.62131 -409.62131 0.0010562084 0.002661757 -0.0014755065 0.0019823746 -409.62131 0 1640830 -409.62131 -409.62131 0.00022951462 -0.00011285415 0.00061332092 0.00018807709 -409.62131 0 Loop time of 40.2095 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 = -409.615973168 -409.621311699 -409.621311699 Force two-norm initial, final = 1.27349 5.8003e-07 Force max component initial, final = 1.14089 5.21536e-07 Final line search alpha, max atom move = 1 5.21536e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.268 | 37.268 | 37.268 | 0.0 | 92.68 Neigh | 0.82593 | 0.82593 | 0.82593 | 0.0 | 2.05 Comm | 0.50319 | 0.50319 | 0.50319 | 0.0 | 1.25 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0025201 | 0.0025201 | 0.0025201 | 0.0 | 0.01 Other | | 1.609 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1640830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640830 -409.44653 -409.44653 328.94467 -193.51298 -414.8944 1595.2414 -409.44653 0 1640900 -409.4536 -409.4536 -303.05481 -295.05618 -122.66199 -491.44627 -409.4536 0 1641000 -409.45377 -409.45377 2.20008 3.2983398 0.86324123 2.4386589 -409.45377 0 1641100 -409.45377 -409.45377 -3.0821683 -7.9350383 -3.5955793 2.2841127 -409.45377 0 1641200 -409.45377 -409.45377 -0.81270873 -1.020836 -1.7068122 0.28952201 -409.45377 0 1641300 -409.45377 -409.45377 0.030094396 0.10860483 -0.047635924 0.029314286 -409.45377 0 1641400 -409.45377 -409.45377 5.1879404e-05 -0.00011350983 -0.00016055081 0.00042969886 -409.45377 0 1641466 -409.45377 -409.45377 0.00010144567 9.0540368e-05 0.00014009241 7.3704242e-05 -409.45377 0 Loop time of 29.8497 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 = -409.446529471 -409.453767535 -409.453767535 Force two-norm initial, final = 1.48067 1.56782e-07 Force max component initial, final = 1.35627 1.1915e-07 Final line search alpha, max atom move = 1 1.1915e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.477 | 27.477 | 27.477 | 0.0 | 92.05 Neigh | 0.98197 | 0.98197 | 0.98197 | 0.0 | 3.29 Comm | 0.41068 | 0.41068 | 0.41068 | 0.0 | 1.38 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 0.9783 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1641466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641466 -409.26379 -409.26379 358.84593 -343.84268 -340.37244 1760.7529 -409.26379 0 1641500 -409.27178 -409.27178 -78.184534 -121.37578 146.83405 -260.01186 -409.27178 0 1641600 -409.2723 -409.2723 8.7196239 10.95162 0.76110371 14.446147 -409.2723 0 1641700 -409.2723 -409.2723 0.51991155 0.025067319 0.54845381 0.98621354 -409.2723 0 1641800 -409.2723 -409.2723 -0.4650651 -0.92063907 -0.49289486 0.018338636 -409.2723 0 1641900 -409.2723 -409.2723 0.028294501 0.03217435 0.025880283 0.02682887 -409.2723 0 1642000 -409.2723 -409.2723 -0.00030810201 -0.0007063655 0.00011345505 -0.00033139558 -409.2723 0 1642001 -409.2723 -409.2723 -6.4267251e-06 8.2261893e-06 -1.3331296e-05 -1.4175069e-05 -409.2723 0 Loop time of 25.1728 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 = -409.26379326 -409.272300926 -409.272300926 Force two-norm initial, final = 1.62861 8.23708e-08 Force max component initial, final = 1.49738 1.93816e-08 Final line search alpha, max atom move = 1 1.93816e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.04 | 23.04 | 23.04 | 0.0 | 91.53 Neigh | 0.91337 | 0.91337 | 0.91337 | 0.0 | 3.63 Comm | 0.33864 | 0.33864 | 0.33864 | 0.0 | 1.35 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.01 Other | | 0.8792 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 1642001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642001 -409.07751 -409.07751 369.96384 -452.60788 -274.69603 1837.1954 -409.07751 0 1642100 -409.08644 -409.08644 1.6082904 2.4474913 14.561801 -12.184421 -409.08644 0 1642200 -409.08646 -409.08646 0.17715345 -1.2015645 0.12298543 1.6100394 -409.08646 0 1642300 -409.08646 -409.08646 -1.1286347 -1.9532953 -1.6344602 0.20185133 -409.08646 0 1642400 -409.08646 -409.08646 -0.067902115 -0.08567126 -0.0698418 -0.048193283 -409.08646 0 1642500 -409.08646 -409.08646 -0.0035703438 -0.0026507601 0.0035256992 -0.01158597 -409.08646 0 1642600 -409.08646 -409.08646 -0.0002178134 -0.00029663841 -5.6951674e-05 -0.00029985011 -409.08646 0 1642700 -409.08646 -409.08646 -1.1523337e-05 -2.123437e-05 9.4066531e-06 -2.2742295e-05 -409.08646 0 1642711 -409.08646 -409.08646 -1.0653813e-07 -3.2459029e-06 9.9752244e-07 1.928766e-06 -409.08646 0 Loop time of 33.0957 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.07751246 -409.086461742 -409.086461742 Force two-norm initial, final = 1.7035 4.50892e-09 Force max component initial, final = 1.56285 2.76273e-09 Final line search alpha, max atom move = 1 2.76273e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.389 | 30.389 | 30.389 | 0.0 | 91.82 Neigh | 0.99234 | 0.99234 | 0.99234 | 0.0 | 3.00 Comm | 0.35386 | 0.35386 | 0.35386 | 0.0 | 1.07 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.01 Other | | 1.358 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1642711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642711 -408.89618 -408.89618 366.08711 -516.40635 -213.23803 1827.9057 -408.89618 0 1642800 -408.90472 -408.90472 -6.389994 -8.9971581 -9.52881 -0.64401394 -408.90472 0 1642900 -408.90477 -408.90477 2.8310274 -3.8525036 6.2837643 6.0618214 -408.90477 0 1643000 -408.90477 -408.90477 0.22526983 0.42546492 0.040057034 0.21028754 -408.90477 0 1643100 -408.90477 -408.90477 0.02500997 -0.046371299 0.076577839 0.04482337 -408.90477 0 1643200 -408.90477 -408.90477 9.0313084e-06 4.519198e-06 1.3546867e-05 9.0278602e-06 -408.90477 0 1643206 -408.90477 -408.90477 2.6032714e-07 -1.6512885e-06 1.4847052e-06 9.4756471e-07 -408.90477 0 Loop time of 23.2977 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 = -408.896181226 -408.904770454 -408.904770454 Force two-norm initial, final = 1.70101 8.48787e-09 Force max component initial, final = 1.55543 1.78288e-09 Final line search alpha, max atom move = 1 1.78288e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.334 | 21.334 | 21.334 | 0.0 | 91.57 Neigh | 0.76017 | 0.76017 | 0.76017 | 0.0 | 3.26 Comm | 0.35754 | 0.35754 | 0.35754 | 0.0 | 1.53 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.09 Other | | 0.8239 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71502 ave 71502 max 71502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71502 Ave neighs/atom = 616.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643206 -408.72661 -408.72661 345.37748 -537.38913 -165.02942 1738.551 -408.72661 0 1643300 -408.73417 -408.73417 -21.774113 17.403043 -44.82061 -37.904771 -408.73417 0 1643400 -408.7342 -408.7342 -1.2167962 4.5673771 -0.73575327 -7.4820124 -408.7342 0 1643500 -408.7342 -408.7342 -3.7239046 -4.9582892 -6.5485757 0.33515104 -408.7342 0 1643600 -408.7342 -408.7342 0.61625586 0.55979 0.44819542 0.84078214 -408.7342 0 1643700 -408.7342 -408.7342 -0.12097693 -0.18288225 -0.054169952 -0.1258786 -408.7342 0 1643800 -408.7342 -408.7342 7.1452318e-05 -0.00053541233 0.00016643133 0.00058333795 -408.7342 0 1643900 -408.7342 -408.7342 0.00024868638 0.00072509796 0.00014742235 -0.00012646117 -408.7342 0 1643917 -408.7342 -408.7342 -5.1025624e-06 -5.0151871e-06 -5.1403694e-06 -5.1521306e-06 -408.7342 0 Loop time of 33.2804 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 = -408.726609997 -408.734199319 -408.734199319 Force two-norm initial, final = 1.62455 2.67315e-08 Force max component initial, final = 1.47988 8.26662e-09 Final line search alpha, max atom move = 1 8.26662e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.373 | 30.373 | 30.373 | 0.0 | 91.27 Neigh | 1.1075 | 1.1075 | 1.1075 | 0.0 | 3.33 Comm | 0.61894 | 0.61894 | 0.61894 | 0.0 | 1.86 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.01 Other | | 1.178 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 1643917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643917 -408.57392 -408.57392 315.04317 -520.37314 -124.64695 1590.1496 -408.57392 0 1644000 -408.58007 -408.58007 -10.196748 60.749959 -27.119051 -64.221151 -408.58007 0 1644100 -408.58012 -408.58012 0.82535515 2.9501999 -0.79871411 0.32457964 -408.58012 0 1644200 -408.58012 -408.58012 0.18502279 0.25210355 0.43619025 -0.13322542 -408.58012 0 1644300 -408.58012 -408.58012 0.023554841 -0.056485852 0.34669209 -0.21954171 -408.58012 0 1644400 -408.58012 -408.58012 0.00059242774 0.00040349593 0.0018016688 -0.00042788153 -408.58012 0 1644467 -408.58012 -408.58012 -2.1221558e-05 -9.550985e-05 7.1785285e-05 -3.9940109e-05 -408.58012 0 Loop time of 25.8258 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 = -408.573916551 -408.580122039 -408.580122039 Force two-norm initial, final = 1.49036 1.84848e-07 Force max component initial, final = 1.35398 8.13659e-08 Final line search alpha, max atom move = 1 8.13659e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.559 | 23.559 | 23.559 | 0.0 | 91.22 Neigh | 0.95403 | 0.95403 | 0.95403 | 0.0 | 3.69 Comm | 0.40513 | 0.40513 | 0.40513 | 0.0 | 1.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.01 Other | | 0.9058 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71354 ave 71354 max 71354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71354 Ave neighs/atom = 615.121 Neighbor list builds = 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 : 1644467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644467 -408.44181 -408.44181 272.83413 -475.83859 -93.566848 1387.9078 -408.44181 0 1644500 -408.44622 -408.44622 -43.408855 -59.873476 -20.599883 -49.753207 -408.44622 0 1644600 -408.44648 -408.44648 -20.661282 -2.4464199 -27.721198 -31.816227 -408.44648 0 1644700 -408.44648 -408.44648 -3.4507552 0.1195444 -6.9832121 -3.4885978 -408.44648 0 1644800 -408.44648 -408.44648 -0.47191807 -2.5550634 0.70899412 0.43031509 -408.44648 0 1644900 -408.44648 -408.44648 -0.12823439 -0.22508646 -0.30834586 0.14872916 -408.44648 0 1645000 -408.44648 -408.44648 -0.064080809 -0.052157262 0.1217008 -0.26178596 -408.44648 0 1645100 -408.44648 -408.44648 0.077253747 0.047584145 0.043742337 0.14043476 -408.44648 0 1645200 -408.44648 -408.44648 2.0336062e-05 -0.00096456926 0.0009716293 5.3948142e-05 -408.44648 0 1645300 -408.44648 -408.44648 -3.5556768e-07 -1.8246885e-06 -1.5956167e-06 2.3536022e-06 -408.44648 0 1645400 -408.44648 -408.44648 4.376756e-08 1.3346709e-07 1.1588159e-07 -1.18046e-07 -408.44648 0 1645500 -408.44648 -408.44648 2.4271509e-09 8.9489724e-10 1.3699576e-08 -7.3130208e-09 -408.44648 0 1645506 -408.44648 -408.44648 3.0777398e-09 2.1281427e-09 3.1357495e-09 3.9693271e-09 -408.44648 0 Loop time of 48.0743 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.44181123 -408.446483789 -408.446483789 Force two-norm initial, final = 1.30522 5.45902e-12 Force max component initial, final = 1.18213 3.38041e-12 Final line search alpha, max atom move = 1 3.38041e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.386 | 44.386 | 44.386 | 0.0 | 92.33 Neigh | 1.1782 | 1.1782 | 1.1782 | 0.0 | 2.45 Comm | 0.7097 | 0.7097 | 0.7097 | 0.0 | 1.48 Output | 0.022889 | 0.022889 | 0.022889 | 0.0 | 0.05 Modify | 0.002563 | 0.002563 | 0.002563 | 0.0 | 0.01 Other | | 1.775 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 98 Dangerous builds = 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 : 1645506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645506 -408.33293 -408.33293 225.53584 -408.52429 -67.532766 1152.6646 -408.33293 0 1645600 -408.33606 -408.33606 29.346736 8.1254797 38.592397 41.32233 -408.33606 0 1645700 -408.33611 -408.33611 -3.4197992 2.380202 -2.4079228 -10.231677 -408.33611 0 1645800 -408.33612 -408.33612 -3.9536891 -3.3292959 1.6777543 -10.209526 -408.33612 0 1645900 -408.33612 -408.33612 1.2791071 0.10196542 2.0633828 1.6719732 -408.33612 0 1646000 -408.33612 -408.33612 -0.421446 -0.26291481 -0.64697286 -0.35445034 -408.33612 0 1646100 -408.33612 -408.33612 0.08551644 0.19006053 0.027257623 0.039231165 -408.33612 0 1646200 -408.33612 -408.33612 0.075734976 0.050734796 -0.19593113 0.37240126 -408.33612 0 1646300 -408.33612 -408.33612 -9.245701e-07 -7.7941565e-06 3.6433711e-05 -3.1413265e-05 -408.33612 0 1646400 -408.33612 -408.33612 1.9834735e-07 6.9669253e-07 2.8061515e-07 -3.8226563e-07 -408.33612 0 1646500 -408.33612 -408.33612 3.2522946e-08 1.1984276e-07 -8.6193046e-08 6.3919122e-08 -408.33612 0 1646541 -408.33612 -408.33612 1.8302352e-09 3.2507374e-09 9.318518e-11 2.1467831e-09 -408.33612 0 Loop time of 48.0458 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 = -408.332927508 -408.336119328 -408.336119328 Force two-norm initial, final = 1.08677 9.43238e-12 Force max component initial, final = 0.982019 2.7705e-12 Final line search alpha, max atom move = 1 2.7705e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.352 | 44.352 | 44.352 | 0.0 | 92.31 Neigh | 1.2133 | 1.2133 | 1.2133 | 0.0 | 2.53 Comm | 0.72317 | 0.72317 | 0.72317 | 0.0 | 1.51 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.00 Modify | 0.022999 | 0.022999 | 0.022999 | 0.0 | 0.05 Other | | 1.733 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71290 ave 71290 max 71290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71290 Ave neighs/atom = 614.569 Neighbor list builds = 106 Dangerous builds = 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 : 1646541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646541 -408.24905 -408.24905 173.44363 -322.97365 -47.412528 890.71707 -408.24905 0 1646600 -408.2509 -408.2509 9.3965768 16.703179 31.350364 -19.863812 -408.2509 0 1646700 -408.25095 -408.25095 4.1434951 6.8438498 -3.8943368 9.4809724 -408.25095 0 1646800 -408.25095 -408.25095 0.0062761835 -0.091917958 0.074054158 0.036692351 -408.25095 0 1646900 -408.25095 -408.25095 -0.0090893811 -0.04600317 0.034711374 -0.015976347 -408.25095 0 1647000 -408.25095 -408.25095 8.2085176e-05 4.1389917e-05 0.00013350435 7.1361262e-05 -408.25095 0 1647100 -408.25095 -408.25095 8.1548397e-08 -4.1232496e-07 -1.653514e-06 2.3104841e-06 -408.25095 0 1647200 -408.25095 -408.25095 -7.5049795e-08 -1.3179183e-07 -8.2100426e-08 -1.125713e-08 -408.25095 0 1647222 -408.25095 -408.25095 -1.453716e-08 -1.8408723e-08 7.7932572e-09 -3.2996014e-08 -408.25095 0 Loop time of 31.3244 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.24904541 -408.250948855 -408.250948855 Force two-norm initial, final = 0.841573 4.01546e-11 Force max component initial, final = 0.75902 2.81156e-11 Final line search alpha, max atom move = 1 2.81156e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.35 | 29.35 | 29.35 | 0.0 | 93.70 Neigh | 0.54761 | 0.54761 | 0.54761 | 0.0 | 1.75 Comm | 0.45096 | 0.45096 | 0.45096 | 0.0 | 1.44 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.01 Other | | 0.9739 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 46 Dangerous builds = 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 : 1647222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647222 -408.19131 -408.19131 117.46969 -228.26696 -31.584743 612.26078 -408.19131 0 1647300 -408.19221 -408.19221 6.5942627 6.8540259 5.4336824 7.4950798 -408.19221 0 1647400 -408.19222 -408.19222 -3.6617185 1.5918126 -1.7977464 -10.779222 -408.19222 0 1647500 -408.19222 -408.19222 -0.2007447 1.900245 -0.62367688 -1.8788022 -408.19222 0 1647600 -408.19222 -408.19222 -0.32199339 -0.3854948 -0.23176465 -0.34872072 -408.19222 0 1647700 -408.19222 -408.19222 0.0006236544 -0.0016563261 -0.00090567733 0.0044329666 -408.19222 0 1647756 -408.19222 -408.19222 -6.2399718e-06 -0.00011808007 -0.00070595767 0.00080531783 -408.19222 0 Loop time of 24.5651 on 1 procs for 534 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.191313759 -408.192224083 -408.192224083 Force two-norm initial, final = 0.580421 1.14176e-06 Force max component initial, final = 0.521825 6.86337e-07 Final line search alpha, max atom move = 1 6.86337e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.842 | 22.842 | 22.842 | 0.0 | 92.99 Neigh | 0.34987 | 0.34987 | 0.34987 | 0.0 | 1.42 Comm | 0.56756 | 0.56756 | 0.56756 | 0.0 | 2.31 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.09 Other | | 0.7837 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 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 : 1647756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647756 -408.16044 -408.16044 64.029186 -121.15675 -16.366633 329.61095 -408.16044 0 1647800 -408.16071 -408.16071 2.7001357 -0.88418057 18.926507 -9.9419189 -408.16071 0 1647900 -408.16072 -408.16072 -2.1409456 0.30236543 -1.6903333 -5.0348688 -408.16072 0 1648000 -408.16072 -408.16072 -0.32441915 -0.61006735 0.63348714 -0.99667724 -408.16072 0 1648100 -408.16072 -408.16072 -0.0040021425 -0.5359413 0.41170351 0.11223136 -408.16072 0 1648200 -408.16072 -408.16072 0.0035988358 0.00096501068 -0.017210291 0.027041788 -408.16072 0 1648300 -408.16072 -408.16072 7.6329818e-05 -0.0001445223 -4.2920656e-05 0.00041643241 -408.16072 0 1648400 -408.16072 -408.16072 3.6845757e-07 -1.627917e-06 1.4698439e-07 2.5863053e-06 -408.16072 0 1648495 -408.16072 -408.16072 -9.4117703e-08 3.7982721e-07 5.6432386e-08 -7.186127e-07 -408.16072 0 Loop time of 33.8522 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 = -408.160443805 -408.160716665 -408.160716665 Force two-norm initial, final = 0.312315 7.27371e-10 Force max component initial, final = 0.280959 6.12528e-10 Final line search alpha, max atom move = 1 6.12528e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.83 | 31.83 | 31.83 | 0.0 | 94.03 Neigh | 0.37712 | 0.37712 | 0.37712 | 0.0 | 1.11 Comm | 0.45497 | 0.45497 | 0.45497 | 0.0 | 1.34 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0019422 | 0.0019422 | 0.0019422 | 0.0 | 0.01 Other | | 1.187 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71194 ave 71194 max 71194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71194 Ave neighs/atom = 613.741 Neighbor list builds = 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 : 1648495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648495 -408.15676 -408.15676 8.0326635 -13.570621 -3.4775379 41.146149 -408.15676 0 1648500 -408.15678 -408.15678 -7.1092465 -3.5698058 -8.0124054 -9.7455282 -408.15678 0 1648600 -408.15678 -408.15678 -0.038116506 -0.19325589 -0.39322559 0.47213196 -408.15678 0 1648700 -408.15678 -408.15678 -0.12424317 0.04228755 -0.20412498 -0.21089207 -408.15678 0 1648800 -408.15678 -408.15678 0.0068593513 0.0077117763 -0.00061185439 0.013478132 -408.15678 0 1648900 -408.15678 -408.15678 0.0062840959 0.0073193271 0.004540929 0.0069920315 -408.15678 0 1649000 -408.15678 -408.15678 9.4519165e-06 1.3071854e-05 7.8199883e-06 7.4639076e-06 -408.15678 0 1649100 -408.15678 -408.15678 -7.7104273e-10 -7.9722615e-09 -4.959918e-09 1.0619051e-08 -408.15678 0 1649104 -408.15678 -408.15678 -2.5860743e-09 -6.922557e-09 3.0352744e-08 -3.1188409e-08 -408.15678 0 Loop time of 27.6351 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 = -408.156764967 -408.156784601 -408.156784601 Force two-norm initial, final = 0.043892 4.38375e-11 Force max component initial, final = 0.0350751 2.65865e-11 Final line search alpha, max atom move = 1 2.65865e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.166 | 26.166 | 26.166 | 0.0 | 94.68 Neigh | 0.097436 | 0.097436 | 0.097436 | 0.0 | 0.35 Comm | 0.40568 | 0.40568 | 0.40568 | 0.0 | 1.47 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.017675 | 0.017675 | 0.017675 | 0.0 | 0.06 Other | | 0.948 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71174 ave 71174 max 71174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71174 Ave neighs/atom = 613.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649104 -408.18033 -408.18033 -46.377422 94.133803 10.64609 -243.91216 -408.18033 0 1649200 -408.18048 -408.18048 6.5506875 8.0997044 6.1180445 5.4343137 -408.18048 0 1649300 -408.18048 -408.18048 0.92771496 -0.3343357 1.7692062 1.3482743 -408.18048 0 1649400 -408.18049 -408.18049 -0.40032694 -1.8187687 1.4306888 -0.81290085 -408.18049 0 1649500 -408.18049 -408.18049 0.020022824 0.16571011 -0.01711201 -0.088529628 -408.18049 0 1649600 -408.18049 -408.18049 0.0013826728 0.0061564114 -0.00070926707 -0.0012991261 -408.18049 0 1649700 -408.18049 -408.18049 7.7841815e-05 0.00026666403 6.8354567e-05 -0.00010149315 -408.18049 0 1649800 -408.18049 -408.18049 6.7416078e-07 1.1483893e-06 1.6714228e-06 -7.9732983e-07 -408.18049 0 1649900 -408.18049 -408.18049 -3.1600906e-08 -1.1270176e-08 -6.5434679e-08 -1.8097864e-08 -408.18049 0 1649909 -408.18049 -408.18049 1.1674614e-07 3.9964813e-07 -5.5230992e-08 5.8212794e-09 -408.18049 0 Loop time of 36.6772 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 = -408.180325872 -408.18048538 -408.18048538 Force two-norm initial, final = 0.232759 3.46986e-10 Force max component initial, final = 0.207925 3.40656e-10 Final line search alpha, max atom move = 1 3.40656e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.501 | 34.501 | 34.501 | 0.0 | 94.07 Neigh | 0.39032 | 0.39032 | 0.39032 | 0.0 | 1.06 Comm | 0.54327 | 0.54327 | 0.54327 | 0.0 | 1.48 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.06 Other | | 1.22 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71202 ave 71202 max 71202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71202 Ave neighs/atom = 613.81 Neighbor list builds = 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 : 1649909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649909 -408.23086 -408.23086 -100.43853 195.51342 24.114353 -520.94336 -408.23086 0 1650000 -408.23152 -408.23152 3.8395086 4.2844454 16.026652 -8.7925717 -408.23152 0 1650100 -408.23154 -408.23154 -3.5927592 0.37602518 -9.6144603 -1.5398425 -408.23154 0 1650200 -408.23154 -408.23154 -0.086324116 -0.15129121 -0.28310854 0.1754274 -408.23154 0 1650300 -408.23154 -408.23154 -0.00050646543 -0.0007240986 -5.884979e-05 -0.00073644791 -408.23154 0 1650317 -408.23154 -408.23154 0.00047691095 -0.00045999136 0.0012593828 0.00063134139 -408.23154 0 Loop time of 19.0918 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 = -408.230857804 -408.231536857 -408.231536857 Force two-norm initial, final = 0.494039 4.45747e-06 Force max component initial, final = 0.444061 1.07344e-06 Final line search alpha, max atom move = 1 1.07344e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 91.45 Neigh | 0.7345 | 0.7345 | 0.7345 | 0.0 | 3.85 Comm | 0.18778 | 0.18778 | 0.18778 | 0.0 | 0.98 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.00 Other | | 0.7092 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650317 -408.30776 -408.30776 -152.54339 287.69586 39.730932 -785.05697 -408.30776 0 1650400 -408.30927 -408.30927 1.6174347 6.1124154 5.5080667 -6.7681779 -408.30927 0 1650500 -408.30931 -408.30931 0.38511764 1.9538869 -0.11045214 -0.68808185 -408.30931 0 1650600 -408.30931 -408.30931 0.050427398 0.2926356 -0.10385925 -0.037494162 -408.30931 0 1650700 -408.30931 -408.30931 0.011077414 0.037802257 0.019975482 -0.024545498 -408.30931 0 1650800 -408.30931 -408.30931 0.04022766 0.046716268 0.050261972 0.023704741 -408.30931 0 1650833 -408.30931 -408.30931 0.0015014056 0.0036842209 0.0048538356 -0.0040338397 -408.30931 0 Loop time of 24.1502 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 = -408.307758367 -408.309306386 -408.309306386 Force two-norm initial, final = 0.742372 8.95082e-06 Force max component initial, final = 0.669125 4.13658e-06 Final line search alpha, max atom move = 1 4.13658e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 91.57 Neigh | 0.78123 | 0.78123 | 0.78123 | 0.0 | 3.23 Comm | 0.38718 | 0.38718 | 0.38718 | 0.0 | 1.60 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.00 Other | | 0.8649 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71282 ave 71282 max 71282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71282 Ave neighs/atom = 614.5 Neighbor list builds = 66 Dangerous builds = 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 : 1650833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650833 -408.41002 -408.41002 -202.90594 366.25351 57.656526 -1032.6279 -408.41002 0 1650900 -408.41263 -408.41263 18.264996 10.754097 25.923691 18.117201 -408.41263 0 1651000 -408.41272 -408.41272 3.3655843 5.9294512 7.0830831 -2.9157813 -408.41272 0 1651100 -408.41273 -408.41273 0.80566037 -0.95472467 1.5664908 1.805215 -408.41273 0 1651200 -408.41273 -408.41273 0.004808362 -0.0062272803 0.026346253 -0.0056938863 -408.41273 0 1651300 -408.41273 -408.41273 0.0003447048 0.0011763071 0.0043248857 -0.0044670784 -408.41273 0 1651400 -408.41273 -408.41273 4.5198886e-07 -1.3935257e-07 -6.1401084e-07 2.10933e-06 -408.41273 0 1651500 -408.41273 -408.41273 4.1095968e-08 -7.3368751e-08 8.280907e-08 1.1384758e-07 -408.41273 0 1651600 -408.41273 -408.41273 -2.9614057e-09 2.4438206e-09 -6.3221183e-09 -5.0059196e-09 -408.41273 0 1651655 -408.41273 -408.41273 1.3153261e-09 -1.1420018e-08 -3.419632e-09 1.8785628e-08 -408.41273 0 Loop time of 38.0768 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 = -408.410021149 -408.412727408 -408.412727408 Force two-norm initial, final = 0.973176 2.09178e-11 Force max component initial, final = 0.879996 1.60102e-11 Final line search alpha, max atom move = 1 1.60102e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.244 | 35.244 | 35.244 | 0.0 | 92.56 Neigh | 0.94581 | 0.94581 | 0.94581 | 0.0 | 2.48 Comm | 0.48224 | 0.48224 | 0.48224 | 0.0 | 1.27 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.042943 | 0.042943 | 0.042943 | 0.0 | 0.11 Other | | 1.361 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71334 ave 71334 max 71334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71334 Ave neighs/atom = 614.948 Neighbor list builds = 81 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651655 -408.53602 -408.53602 -250.16053 426.56534 79.197414 -1256.2443 -408.53602 0 1651700 -408.53976 -408.53976 36.040175 17.096467 89.418716 1.605341 -408.53976 0 1651800 -408.54008 -408.54008 1.5112005 -0.92890535 -0.056828517 5.5193354 -408.54008 0 1651900 -408.54009 -408.54009 -1.7346324 1.8631494 -3.4425271 -3.6245196 -408.54009 0 1652000 -408.54009 -408.54009 1.7222224 0.75723703 2.9999813 1.4094487 -408.54009 0 1652100 -408.5401 -408.5401 -0.097482408 -0.059271959 -0.079103441 -0.15407182 -408.5401 0 1652200 -408.5401 -408.5401 -0.0042372673 -0.012494571 -0.010363833 0.010146602 -408.5401 0 1652300 -408.5401 -408.5401 -0.00064369974 0.0069383981 -0.0054545317 -0.0034149655 -408.5401 0 1652400 -408.5401 -408.5401 -5.5555604e-06 -0.00062573348 0.00033996474 0.00026910206 -408.5401 0 1652500 -408.5401 -408.5401 5.1254454e-08 -1.6255902e-07 -1.8157691e-07 4.9789929e-07 -408.5401 0 1652539 -408.5401 -408.5401 6.2426354e-09 8.2494566e-09 -1.0656707e-09 1.154412e-08 -408.5401 0 Loop time of 41.3268 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 = -408.536023898 -408.540095141 -408.540095141 Force two-norm initial, final = 1.1792 1.49871e-11 Force max component initial, final = 1.07034 9.83676e-12 Final line search alpha, max atom move = 1 9.83676e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.073 | 38.073 | 38.073 | 0.0 | 92.13 Neigh | 1.0938 | 1.0938 | 1.0938 | 0.0 | 2.65 Comm | 0.61893 | 0.61893 | 0.61893 | 0.0 | 1.50 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.002914 | 0.002914 | 0.002914 | 0.0 | 0.01 Other | | 1.538 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71402 ave 71402 max 71402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71402 Ave neighs/atom = 615.534 Neighbor list builds = 94 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652539 -408.6834 -408.6834 -285.58195 475.30524 107.3468 -1439.3979 -408.6834 0 1652600 -408.68862 -408.68862 48.436944 6.8036105 71.694928 66.812293 -408.68862 0 1652700 -408.68889 -408.68889 15.968573 -1.3343417 31.16557 18.074489 -408.68889 0 1652800 -408.68889 -408.68889 -0.65371587 -3.4338399 0.322645 1.1500473 -408.68889 0 1652900 -408.68889 -408.68889 0.54606952 0.76997981 0.61651643 0.25171233 -408.68889 0 1653000 -408.68889 -408.68889 -0.16279815 -0.57052892 -0.053073969 0.13520844 -408.68889 0 1653100 -408.68889 -408.68889 -0.0036222184 -0.05784219 0.092389941 -0.045414407 -408.68889 0 1653200 -408.68889 -408.68889 -0.0014961907 0.0017941744 0.00015356441 -0.0064363109 -408.68889 0 1653300 -408.68889 -408.68889 -0.00032315845 0.0005124052 2.4304849e-05 -0.0015061854 -408.68889 0 1653400 -408.68889 -408.68889 2.0959639e-08 5.1922436e-08 -2.5263515e-08 3.6219995e-08 -408.68889 0 1653427 -408.68889 -408.68889 -8.2370012e-09 -1.8238705e-08 -4.3310129e-09 -2.1412856e-09 -408.68889 0 Loop time of 41.7712 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 = -408.683402025 -408.688894852 -408.688894852 Force two-norm initial, final = 1.34918 2.11838e-11 Force max component initial, final = 1.22607 1.5528e-11 Final line search alpha, max atom move = 1 1.5528e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.189 | 38.189 | 38.189 | 0.0 | 91.42 Neigh | 1.4372 | 1.4372 | 1.4372 | 0.0 | 3.44 Comm | 0.65143 | 0.65143 | 0.65143 | 0.0 | 1.56 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 0.01 Other | | 1.49 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71458 ave 71458 max 71458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71458 Ave neighs/atom = 616.017 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 : 1653427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653427 -408.84865 -408.84865 -315.55888 495.7136 142.38695 -1584.7772 -408.84865 0 1653500 -408.85526 -408.85526 92.951097 86.336499 177.32069 15.196098 -408.85526 0 1653600 -408.85547 -408.85547 1.5218072 -4.2017206 1.7375702 7.0295719 -408.85547 0 1653700 -408.85547 -408.85547 -0.87565735 -1.5573949 -0.11783356 -0.95174359 -408.85547 0 1653800 -408.85547 -408.85547 0.67760301 -3.5752359 1.1757426 4.4323023 -408.85547 0 1653900 -408.85547 -408.85547 -0.04466245 -0.026350998 -0.080042134 -0.027594218 -408.85547 0 1654000 -408.85547 -408.85547 0.0085906325 0.015884288 0.0056315495 0.0042560597 -408.85547 0 1654002 -408.85547 -408.85547 -6.9668331e-05 0.00048194226 0.00024221679 -0.00093316405 -408.85547 0 Loop time of 27.4177 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.84864771 -408.855474785 -408.855474785 Force two-norm initial, final = 1.48058 2.21067e-06 Force max component initial, final = 1.34952 7.9477e-07 Final line search alpha, max atom move = 1 7.9477e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.788 | 24.788 | 24.788 | 0.0 | 90.41 Neigh | 1.2694 | 1.2694 | 1.2694 | 0.0 | 4.63 Comm | 0.32234 | 0.32234 | 0.32234 | 0.0 | 1.18 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.08 Other | | 1.016 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1654002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654002 -409.02698 -409.02698 -335.44536 486.17758 184.84643 -1677.3601 -409.02698 0 1654100 -409.03469 -409.03469 -1.1874088 29.310891 -33.521567 0.64845055 -409.03469 0 1654200 -409.03484 -409.03484 8.85713 6.6005841 6.7330445 13.237762 -409.03484 0 1654300 -409.03485 -409.03485 2.8196451 3.128223 -0.45745953 5.7881719 -409.03485 0 1654400 -409.03485 -409.03485 0.072680086 -0.046351421 -0.10670534 0.37109702 -409.03485 0 1654500 -409.03485 -409.03485 0.22776277 0.3028045 0.15073442 0.2297494 -409.03485 0 1654600 -409.03485 -409.03485 -0.23623421 -0.18221023 -0.42448002 -0.10201239 -409.03485 0 1654700 -409.03485 -409.03485 0.011122585 0.037193334 0.015207109 -0.019032689 -409.03485 0 1654782 -409.03485 -409.03485 1.5670208e-05 -0.0011781466 0.0011516723 7.3484875e-05 -409.03485 0 Loop time of 37.023 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 = -409.026981177 -409.034847641 -409.034847641 Force two-norm initial, final = 1.56138 1.53137e-06 Force max component initial, final = 1.42791 1.00237e-06 Final line search alpha, max atom move = 1 1.00237e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.463 | 33.463 | 33.463 | 0.0 | 90.39 Neigh | 1.5445 | 1.5445 | 1.5445 | 0.0 | 4.17 Comm | 0.59182 | 0.59182 | 0.59182 | 0.0 | 1.60 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 0.01 Other | | 1.421 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71598 ave 71598 max 71598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71598 Ave neighs/atom = 617.224 Neighbor list builds = 134 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 : 1654782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654782 -409.21212 -409.21212 -344.23827 436.6076 235.97195 -1705.2943 -409.21212 0 1654800 -409.21911 -409.21911 -5.7430778 92.954877 -87.736391 -22.447719 -409.21911 0 1654900 -409.2205 -409.2205 12.500608 16.891604 7.3005409 13.30968 -409.2205 0 1655000 -409.22051 -409.22051 -0.60825544 -2.5850568 0.36504428 0.39524615 -409.22051 0 1655100 -409.22051 -409.22051 -0.030766654 -0.20352279 0.15904977 -0.047826947 -409.22051 0 1655200 -409.22051 -409.22051 -0.00067160803 -0.039362328 0.020511916 0.016835588 -409.22051 0 1655300 -409.22051 -409.22051 1.1625442e-06 -1.1212335e-06 2.7092327e-06 1.8996334e-06 -409.22051 0 1655400 -409.22051 -409.22051 5.8593667e-09 -5.6272497e-10 4.498445e-09 1.364238e-08 -409.22051 0 1655466 -409.22051 -409.22051 1.7738025e-09 1.6916092e-09 1.4608276e-09 2.1689705e-09 -409.22051 0 Loop time of 31.8798 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.212120836 -409.220506911 -409.220506911 Force two-norm initial, final = 1.58071 4.02726e-12 Force max component initial, final = 1.45123 1.84624e-12 Final line search alpha, max atom move = 1 1.84624e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.407 | 29.407 | 29.407 | 0.0 | 92.24 Neigh | 0.82156 | 0.82156 | 0.82156 | 0.0 | 2.58 Comm | 0.48426 | 0.48426 | 0.48426 | 0.0 | 1.52 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 0.01 Other | | 1.165 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1655466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655466 -409.39614 -409.39614 -337.37588 350.73181 297.25365 -1660.1131 -409.39614 0 1655500 -409.40376 -409.40376 100.84406 85.757289 89.103002 127.6719 -409.40376 0 1655600 -409.40434 -409.40434 -1.1124339 2.8619335 1.1146588 -7.3138941 -409.40434 0 1655700 -409.40434 -409.40434 -0.57335076 -1.4073406 0.12714642 -0.4398581 -409.40434 0 1655800 -409.40434 -409.40434 -0.35856571 0.17244334 -0.38470326 -0.86343722 -409.40434 0 1655900 -409.40434 -409.40434 -0.014550823 0.063128258 0.039977205 -0.14675793 -409.40434 0 1655941 -409.40434 -409.40434 -8.8529511e-05 0.0027129259 -7.4955986e-05 -0.0029035585 -409.40434 0 Loop time of 22.4737 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 = -409.396142122 -409.404342721 -409.404342721 Force two-norm initial, final = 1.53469 1.19444e-05 Force max component initial, final = 1.41232 2.68591e-06 Final line search alpha, max atom move = 1 2.68591e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.492 | 20.492 | 20.492 | 0.0 | 91.18 Neigh | 0.84598 | 0.84598 | 0.84598 | 0.0 | 3.76 Comm | 0.36483 | 0.36483 | 0.36483 | 0.0 | 1.62 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.7691 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1655941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655941 -409.56977 -409.56977 -317.36631 224.48885 364.54628 -1541.134 -409.56977 0 1656000 -409.57666 -409.57666 -22.809138 -29.097735 -57.264194 17.934513 -409.57666 0 1656100 -409.57702 -409.57702 1.066497 0.38507736 1.8134801 1.0009335 -409.57702 0 1656200 -409.57702 -409.57702 0.064618808 0.36467464 -0.39677304 0.22595482 -409.57702 0 1656300 -409.57702 -409.57702 0.016693155 0.059770067 0.11856518 -0.12825578 -409.57702 0 1656372 -409.57702 -409.57702 6.2068806e-05 -0.0010714932 0.0010332029 0.00022449667 -409.57702 0 Loop time of 20.7451 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 = -409.569768302 -409.577022288 -409.577022288 Force two-norm initial, final = 1.42566 1.58257e-06 Force max component initial, final = 1.31071 9.10883e-07 Final line search alpha, max atom move = 1 9.10883e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.605 | 18.605 | 18.605 | 0.0 | 89.69 Neigh | 1.0674 | 1.0674 | 1.0674 | 0.0 | 5.15 Comm | 0.217 | 0.217 | 0.217 | 0.0 | 1.05 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.01 Other | | 0.8537 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 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 : 1656372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656372 -409.72315 -409.72315 -275.38686 68.801089 439.11858 -1334.0803 -409.72315 0 1656400 -409.72813 -409.72813 -113.81701 -111.07866 -46.958899 -183.41346 -409.72813 0 1656500 -409.72876 -409.72876 0.37209199 2.5059233 -3.28448 1.8948327 -409.72876 0 1656600 -409.72876 -409.72876 1.1030361 1.2364378 0.53522565 1.537445 -409.72876 0 1656700 -409.72877 -409.72877 0.044245925 -0.015339143 -0.038054867 0.18613179 -409.72877 0 1656800 -409.72877 -409.72877 -0.0013012526 -0.0029679535 -0.00044097098 -0.00049483321 -409.72877 0 1656900 -409.72877 -409.72877 -2.0757078e-05 3.1509529e-05 -9.9587654e-05 5.8068907e-06 -409.72877 0 1657000 -409.72877 -409.72877 -1.69926e-06 -3.4063385e-06 -9.5507661e-07 -7.3636491e-07 -409.72877 0 1657043 -409.72877 -409.72877 2.390414e-06 2.9336822e-06 1.919949e-06 2.3176107e-06 -409.72877 0 Loop time of 31.297 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 = -409.723150595 -409.728765105 -409.728765105 Force two-norm initial, final = 1.25284 3.9e-09 Force max component initial, final = 1.1343 2.49358e-09 Final line search alpha, max atom move = 1 2.49358e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.007 | 29.007 | 29.007 | 0.0 | 92.68 Neigh | 0.79365 | 0.79365 | 0.79365 | 0.0 | 2.54 Comm | 0.42579 | 0.42579 | 0.42579 | 0.0 | 1.36 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0021944 | 0.0021944 | 0.0021944 | 0.0 | 0.01 Other | | 1.068 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 1657043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657043 -409.84702 -409.84702 -228.70932 -127.72282 511.64095 -1070.0461 -409.84702 0 1657100 -409.85047 -409.85047 1.4005562 -42.462251 -6.3827792 53.046699 -409.85047 0 1657200 -409.85071 -409.85071 -7.0051614 -2.6358271 -5.9504222 -12.429235 -409.85071 0 1657300 -409.85072 -409.85072 2.1358381 2.0615726 0.9103094 3.4356323 -409.85072 0 1657400 -409.85072 -409.85072 -0.018337788 -0.035839397 0.82449581 -0.84366977 -409.85072 0 1657500 -409.85072 -409.85072 0.067987145 0.11986545 0.25106272 -0.16696673 -409.85072 0 1657600 -409.85072 -409.85072 -0.0010567554 -0.00086792178 -0.0012492187 -0.0010531258 -409.85072 0 1657645 -409.85072 -409.85072 0.0019123367 -0.0030160226 -0.00060861238 0.0093616452 -409.85072 0 Loop time of 28.756 on 1 procs for 602 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 = -409.847021171 -409.850716259 -409.850716259 Force two-norm initial, final = 1.05799 8.47352e-06 Force max component initial, final = 0.909602 7.95958e-06 Final line search alpha, max atom move = 1 7.95958e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.261 | 26.261 | 26.261 | 0.0 | 91.32 Neigh | 1.0078 | 1.0078 | 1.0078 | 0.0 | 3.50 Comm | 0.38897 | 0.38897 | 0.38897 | 0.0 | 1.35 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.01 Other | | 1.096 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1657645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657645 -409.93463 -409.93463 -158.30908 -311.54213 578.50364 -741.88875 -409.93463 0 1657700 -409.93641 -409.93641 16.405365 7.5926683 42.440459 -0.81703125 -409.93641 0 1657800 -409.93653 -409.93653 -7.9649315 -11.662488 -15.888148 3.6558419 -409.93653 0 1657900 -409.93653 -409.93653 1.9517667 3.4653505 1.4985287 0.89142085 -409.93653 0 1658000 -409.93653 -409.93653 1.8881337 2.5428128 1.2228845 1.8987039 -409.93653 0 1658100 -409.93653 -409.93653 0.073531234 0.011472452 0.17907069 0.030050558 -409.93653 0 1658200 -409.93653 -409.93653 0.0049996722 0.0063717732 0.0047500551 0.0038771882 -409.93653 0 1658300 -409.93653 -409.93653 5.3251896e-05 -2.0736502e-05 4.6279023e-05 0.00013421317 -409.93653 0 1658400 -409.93653 -409.93653 -3.0431682e-05 -4.3207063e-05 -4.8425256e-05 3.3727422e-07 -409.93653 0 1658500 -409.93653 -409.93653 2.2174863e-09 2.4394185e-09 9.4121834e-09 -5.199143e-09 -409.93653 0 1658512 -409.93653 -409.93653 -3.1795847e-10 -7.1081284e-10 -6.5270741e-10 4.0964485e-10 -409.93653 0 Loop time of 40.219 on 1 procs for 867 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 = -409.934629251 -409.936534462 -409.936534462 Force two-norm initial, final = 0.868946 3.23783e-12 Force max component initial, final = 0.630535 7.35779e-13 Final line search alpha, max atom move = 1 7.35779e-13 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.221 | 37.221 | 37.221 | 0.0 | 92.54 Neigh | 1.044 | 1.044 | 1.044 | 0.0 | 2.60 Comm | 0.499 | 0.499 | 0.499 | 0.0 | 1.24 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.0028136 | 0.0028136 | 0.0028136 | 0.0 | 0.01 Other | | 1.452 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1658512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658512 -409.98315 -409.98315 -87.151075 -482.70062 629.65028 -408.40288 -409.98315 0 1658600 -409.98386 -409.98386 -3.3472912 -2.3069076 -2.3275241 -5.4074419 -409.98386 0 1658700 -409.98386 -409.98386 -1.1221807 0.39359741 -1.4465491 -2.3135903 -409.98386 0 1658800 -409.98386 -409.98386 -0.020657365 0.052542268 -0.18590608 0.071391718 -409.98386 0 1658900 -409.98386 -409.98386 -0.013519213 0.10708438 -0.13403832 -0.013603689 -409.98386 0 1659000 -409.98386 -409.98386 -1.043935e-05 -1.2553922e-05 -1.0394868e-05 -8.3692593e-06 -409.98386 0 1659100 -409.98386 -409.98386 -1.3038929e-06 -1.398961e-06 -7.2336372e-07 -1.7893541e-06 -409.98386 0 1659200 -409.98386 -409.98386 1.7684226e-08 -6.7762477e-10 5.476565e-09 4.8253738e-08 -409.98386 0 1659224 -409.98386 -409.98386 1.5701136e-09 1.9108817e-08 -5.6671747e-10 -1.3831759e-08 -409.98386 0 Loop time of 33.0534 on 1 procs for 712 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 = -409.983145798 -409.983860642 -409.983860642 Force two-norm initial, final = 0.76776 2.0371e-11 Force max component initial, final = 0.535079 1.62418e-11 Final line search alpha, max atom move = 1 1.62418e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.985 | 30.985 | 30.985 | 0.0 | 93.74 Neigh | 0.53781 | 0.53781 | 0.53781 | 0.0 | 1.63 Comm | 0.40313 | 0.40313 | 0.40313 | 0.0 | 1.22 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.07 Other | | 1.105 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659224 -409.99464 -409.99464 -19.466742 -622.55326 656.15955 -92.006523 -409.99464 0 1659300 -409.99488 -409.99488 -11.72513 -7.3550495 -12.644651 -15.175691 -409.99488 0 1659400 -409.99488 -409.99488 -0.17587824 2.4868039 -1.2583616 -1.756077 -409.99488 0 1659500 -409.99488 -409.99488 0.052941969 0.3301725 -0.47758771 0.30624112 -409.99488 0 1659600 -409.99488 -409.99488 0.0024174569 0.0040098811 0.0019469721 0.0012955176 -409.99488 0 1659700 -409.99488 -409.99488 -1.3979156e-06 1.5151012e-05 1.9767647e-05 -3.9112405e-05 -409.99488 0 1659753 -409.99488 -409.99488 1.9035818e-05 1.7424234e-05 1.5520387e-05 2.4162832e-05 -409.99488 0 Loop time of 24.3834 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994640579 -409.994883456 -409.994883456 Force two-norm initial, final = 0.773406 2.86081e-08 Force max component initial, final = 0.55757 2.05327e-08 Final line search alpha, max atom move = 1 2.05327e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.636 | 22.636 | 22.636 | 0.0 | 92.84 Neigh | 0.33961 | 0.33961 | 0.33961 | 0.0 | 1.39 Comm | 0.35663 | 0.35663 | 0.35663 | 0.0 | 1.46 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.01 Other | | 1.049 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659753 -409.97538 -409.97538 37.883913 -713.50145 654.33278 172.82041 -409.97538 0 1659800 -409.9757 -409.9757 0.39685099 -4.9984522 4.0926472 2.096358 -409.9757 0 1659900 -409.97571 -409.97571 -0.63693526 -0.97320416 1.1886676 -2.1262692 -409.97571 0 1660000 -409.97571 -409.97571 -0.63097978 1.0622384 -1.8447477 -1.1104301 -409.97571 0 1660100 -409.97571 -409.97571 -0.38164355 -0.42937204 -1.0843259 0.36876733 -409.97571 0 1660200 -409.97571 -409.97571 0.071268803 0.22240658 0.23778407 -0.24638424 -409.97571 0 1660300 -409.97571 -409.97571 0.0022851997 0.0021450385 -0.013272189 0.017982749 -409.97571 0 1660400 -409.97571 -409.97571 0.00033205827 5.0048214e-05 0.000594176 0.0003519506 -409.97571 0 1660500 -409.97571 -409.97571 -2.4247008e-08 -3.1203681e-07 2.842659e-07 -4.497011e-08 -409.97571 0 1660600 -409.97571 -409.97571 8.3121986e-09 -4.1087328e-08 1.5990837e-09 6.442484e-08 -409.97571 0 1660607 -409.97571 -409.97571 7.6944105e-10 -6.1992153e-09 -1.6347974e-11 8.5238864e-09 -409.97571 0 Loop time of 38.9933 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 = -409.975382686 -409.975706433 -409.975706433 Force two-norm initial, final = 0.837286 2.01034e-11 Force max component initial, final = 0.606288 7.24279e-12 Final line search alpha, max atom move = 1 7.24279e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.754 | 36.754 | 36.754 | 0.0 | 94.26 Neigh | 0.28764 | 0.28764 | 0.28764 | 0.0 | 0.74 Comm | 0.51206 | 0.51206 | 0.51206 | 0.0 | 1.31 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0024378 | 0.0024378 | 0.0024378 | 0.0 | 0.01 Other | | 1.437 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660607 -409.9942 -409.9942 -34.478653 3.8547645 54.232143 -161.52287 -409.9942 0 1660700 -409.99429 -409.99429 -1.9640042 -1.3341644 -1.378249 -3.1795991 -409.99429 0 1660800 -409.99429 -409.99429 -2.0393717 -2.8883385 -2.4434709 -0.78630584 -409.99429 0 1660900 -409.99429 -409.99429 0.03770701 -0.44169628 -0.4254965 0.98031381 -409.99429 0 1661000 -409.99429 -409.99429 0.67867476 1.9887978 0.31084167 -0.26361517 -409.99429 0 1661100 -409.99429 -409.99429 0.073668864 0.15578929 0.12495229 -0.059734988 -409.99429 0 1661200 -409.99429 -409.99429 0.038064965 0.02883134 -0.016096154 0.10145971 -409.99429 0 1661300 -409.99429 -409.99429 0.045809973 0.058758492 -0.017295617 0.095967044 -409.99429 0 1661400 -409.99429 -409.99429 -2.5252768e-05 -3.1514067e-05 -2.07172e-05 -2.3527037e-05 -409.99429 0 1661500 -409.99429 -409.99429 -1.5090132e-08 -1.0646996e-07 1.0533476e-07 -4.4135202e-08 -409.99429 0 1661600 -409.99429 -409.99429 4.0190145e-09 -6.6480345e-10 6.7837687e-09 5.9380781e-09 -409.99429 0 1661609 -409.99429 -409.99429 8.3161686e-10 -1.0628095e-09 1.0102376e-09 2.5474225e-09 -409.99429 0 Loop time of 45.5041 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994203223 -409.994289527 -409.994289527 Force two-norm initial, final = 0.152105 4.12842e-12 Force max component initial, final = 0.137255 2.16477e-12 Final line search alpha, max atom move = 1 2.16477e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.067 | 43.067 | 43.067 | 0.0 | 94.65 Neigh | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.36 Comm | 0.61081 | 0.61081 | 0.61081 | 0.0 | 1.34 Output | 0.016785 | 0.016785 | 0.016785 | 0.0 | 0.04 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.645 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661609 -409.95562 -409.95562 71.995501 -755.65059 638.17152 333.46557 -409.95562 0 1661700 -409.9562 -409.9562 5.5598642 4.8449686 0.49520272 11.339421 -409.9562 0 1661800 -409.9562 -409.9562 -0.82208611 0.67499217 2.0521771 -5.1934276 -409.9562 0 1661900 -409.9562 -409.9562 -1.9848955 -3.0287553 -1.0431064 -1.8828249 -409.9562 0 1662000 -409.9562 -409.9562 -0.0036458871 0.0011854392 -0.0075992476 -0.004523853 -409.9562 0 1662100 -409.9562 -409.9562 -0.00018741566 5.9176839e-05 -0.00016808895 -0.00045333488 -409.9562 0 1662200 -409.9562 -409.9562 -5.4078311e-08 -1.5470955e-08 -6.2800056e-07 4.8123658e-07 -409.9562 0 1662273 -409.9562 -409.9562 -3.5374786e-09 -4.0455346e-09 -6.409639e-09 -1.5726225e-10 -409.9562 0 Loop time of 31.047 on 1 procs for 664 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 = -409.955622384 -409.956203551 -409.956203551 Force two-norm initial, final = 0.892236 1.76028e-11 Force max component initial, final = 0.642104 5.44494e-12 Final line search alpha, max atom move = 1 5.44494e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.021 | 29.021 | 29.021 | 0.0 | 93.48 Neigh | 0.3641 | 0.3641 | 0.3641 | 0.0 | 1.17 Comm | 0.48005 | 0.48005 | 0.48005 | 0.0 | 1.55 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.021913 | 0.021913 | 0.021913 | 0.0 | 0.07 Other | | 1.159 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1662273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662273 -409.90443 -409.90443 94.884573 -737.60158 578.85163 443.40367 -409.90443 0 1662300 -409.9052 -409.9052 -5.4982571 -11.107076 -6.2460827 0.85838768 -409.9052 0 1662400 -409.90524 -409.90524 -1.9399568 0.12451192 0.005127262 -5.9495094 -409.90524 0 1662500 -409.90524 -409.90524 1.2327679 1.264115 0.57201408 1.8621747 -409.90524 0 1662600 -409.90524 -409.90524 -0.22816494 -0.2381554 -0.087148119 -0.35919131 -409.90524 0 1662700 -409.90524 -409.90524 0.0012402626 -0.00093563446 0.0029358739 0.0017205485 -409.90524 0 1662800 -409.90524 -409.90524 -7.7328291e-06 -1.1364644e-05 3.1115449e-06 -1.4945388e-05 -409.90524 0 1662900 -409.90524 -409.90524 -2.0460055e-07 -7.5369404e-07 2.2903663e-07 -8.9144244e-08 -409.90524 0 1662931 -409.90524 -409.90524 1.7947371e-08 1.5782496e-07 6.3939502e-08 -1.6792235e-07 -409.90524 0 Loop time of 30.091 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 = -409.904428737 -409.90524471 -409.90524471 Force two-norm initial, final = 0.89075 3.69789e-10 Force max component initial, final = 0.6268 1.42685e-10 Final line search alpha, max atom move = 1 1.42685e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.984 | 27.984 | 27.984 | 0.0 | 93.00 Neigh | 0.5258 | 0.5258 | 0.5258 | 0.0 | 1.75 Comm | 0.40416 | 0.40416 | 0.40416 | 0.0 | 1.34 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.01 Other | | 1.175 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662931 -409.84947 -409.84947 109.67247 -664.63783 504.46383 489.19141 -409.84947 0 1663000 -409.85034 -409.85034 6.0993381 -12.171241 1.555228 28.914027 -409.85034 0 1663100 -409.85035 -409.85035 0.44988974 1.6805402 1.4112414 -1.7421124 -409.85035 0 1663200 -409.85035 -409.85035 -1.1439212 -2.2891391 0.69286862 -1.8354931 -409.85035 0 1663300 -409.85035 -409.85035 0.077086684 0.0056451829 0.0090541024 0.21656077 -409.85035 0 1663400 -409.85035 -409.85035 0.0069907253 0.012693769 0.011859063 -0.0035806556 -409.85035 0 1663500 -409.85035 -409.85035 -5.4375107e-06 4.6362518e-06 1.0342801e-05 -3.1291585e-05 -409.85035 0 1663600 -409.85035 -409.85035 -2.4084034e-06 -3.8052722e-06 -8.63234e-07 -2.5567041e-06 -409.85035 0 1663686 -409.85035 -409.85035 8.8662181e-09 3.2410093e-09 1.4242032e-08 9.1156134e-09 -409.85035 0 Loop time of 34.2813 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849471724 -409.850346104 -409.850346104 Force two-norm initial, final = 0.833658 2.21679e-11 Force max component initial, final = 0.564835 1.21014e-11 Final line search alpha, max atom move = 1 1.21014e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.268 | 32.268 | 32.268 | 0.0 | 94.13 Neigh | 0.38724 | 0.38724 | 0.38724 | 0.0 | 1.13 Comm | 0.41084 | 0.41084 | 0.41084 | 0.0 | 1.20 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.06 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.01 Other | | 1.193 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663686 -409.79843 -409.79843 100.28529 -561.94102 407.87488 454.922 -409.79843 0 1663700 -409.79904 -409.79904 -14.839669 -5.6234536 -24.732352 -14.1632 -409.79904 0 1663800 -409.79915 -409.79915 3.100295 2.39899 0.92114265 5.9807522 -409.79915 0 1663900 -409.79916 -409.79916 0.0013556237 0.027226852 -0.0045587737 -0.018601207 -409.79916 0 1664000 -409.79916 -409.79916 0.00058768071 -0.017655889 0.020041354 -0.00062242222 -409.79916 0 1664100 -409.79916 -409.79916 8.752025e-08 5.109721e-05 -6.9217222e-05 1.8382572e-05 -409.79916 0 1664200 -409.79916 -409.79916 -2.0200971e-08 -2.5319922e-08 -3.353884e-08 -1.7441509e-09 -409.79916 0 1664218 -409.79916 -409.79916 -5.394033e-10 2.2100456e-08 -5.8678524e-08 3.4959858e-08 -409.79916 0 Loop time of 24.314 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 = -409.798427959 -409.799155164 -409.799155164 Force two-norm initial, final = 0.717299 6.12864e-11 Force max component initial, final = 0.477598 4.98655e-11 Final line search alpha, max atom move = 1 4.98655e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.528 | 22.528 | 22.528 | 0.0 | 92.66 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 1.67 Comm | 0.33248 | 0.33248 | 0.33248 | 0.0 | 1.37 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.00 Other | | 1.047 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664218 -409.75719 -409.75719 82.862622 -424.95832 302.93344 370.61275 -409.75719 0 1664300 -409.75765 -409.75765 -3.8444464 -2.7467677 -4.2576079 -4.5289637 -409.75765 0 1664400 -409.75765 -409.75765 0.25641692 0.065805651 0.32015027 0.38329484 -409.75765 0 1664500 -409.75765 -409.75765 0.032048878 0.046021703 0.031614424 0.018510505 -409.75765 0 1664600 -409.75765 -409.75765 -0.0051734326 -0.00714692 -0.0086990999 0.0003257221 -409.75765 0 1664700 -409.75765 -409.75765 -0.00084028526 -0.0007475019 -0.0010649596 -0.00070839426 -409.75765 0 1664800 -409.75765 -409.75765 -3.6833432e-05 -6.2237038e-05 -6.7627437e-05 1.9364178e-05 -409.75765 0 1664900 -409.75765 -409.75765 7.6523994e-07 -1.6976436e-05 -4.8313213e-06 2.4103477e-05 -409.75765 0 1665000 -409.75765 -409.75765 -1.4975728e-08 3.6801556e-08 -7.1359403e-08 -1.0369339e-08 -409.75765 0 1665012 -409.75765 -409.75765 1.95251e-09 1.3866624e-08 -1.8194037e-08 1.0184943e-08 -409.75765 0 Loop time of 36.1623 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 = -409.757185957 -409.757653424 -409.757653424 Force two-norm initial, final = 0.554108 2.71948e-11 Force max component initial, final = 0.361202 1.54633e-11 Final line search alpha, max atom move = 1 1.54633e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.994 | 33.994 | 33.994 | 0.0 | 94.01 Neigh | 0.38589 | 0.38589 | 0.38589 | 0.0 | 1.07 Comm | 0.34605 | 0.34605 | 0.34605 | 0.0 | 0.96 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.01 Other | | 1.434 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665012 -409.72984 -409.72984 54.337405 -272.71441 188.71269 247.01394 -409.72984 0 1665100 -409.73005 -409.73005 0.17996307 -0.57616193 1.7257862 -0.60973502 -409.73005 0 1665200 -409.73005 -409.73005 0.10241241 0.17882712 -0.11769939 0.2461095 -409.73005 0 1665300 -409.73005 -409.73005 0.0147878 0.020378206 0.019057164 0.0049280282 -409.73005 0 1665361 -409.73005 -409.73005 -0.0030273513 -0.008164757 0.00058929944 -0.0015065963 -409.73005 0 Loop time of 15.8927 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729840487 -409.73004714 -409.73004714 Force two-norm initial, final = 0.358451 7.28501e-06 Force max component initial, final = 0.231814 6.94141e-06 Final line search alpha, max atom move = 1 6.94141e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.873 | 14.873 | 14.873 | 0.0 | 93.58 Neigh | 0.20312 | 0.20312 | 0.20312 | 0.0 | 1.28 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.83 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.00 Other | | 0.6839 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665361 -409.71885 -409.71885 23.175915 -106.1865 73.23175 102.48249 -409.71885 0 1665400 -409.71889 -409.71889 0.59492782 0.61848737 0.24386031 0.92243578 -409.71889 0 1665500 -409.71889 -409.71889 0.76329669 -0.10398144 1.3452714 1.0486001 -409.71889 0 1665600 -409.71889 -409.71889 1.3344498 1.7252815 1.6202618 0.65780603 -409.71889 0 1665700 -409.71889 -409.71889 0.57015891 0.68385246 0.42505138 0.60157289 -409.71889 0 1665800 -409.71889 -409.71889 0.092405092 0.16343551 0.28017086 -0.16639109 -409.71889 0 1665900 -409.71889 -409.71889 0.0032801805 0.0013332063 0.0021285383 0.0063787969 -409.71889 0 1666000 -409.71889 -409.71889 -1.1993566e-05 8.3967429e-05 3.920435e-05 -0.00015915248 -409.71889 0 1666100 -409.71889 -409.71889 1.617814e-07 7.9236711e-08 2.3780049e-07 1.68307e-07 -409.71889 0 1666200 -409.71889 -409.71889 -9.7750047e-09 -3.5130453e-08 -1.1002977e-10 5.9154688e-09 -409.71889 0 1666212 -409.71889 -409.71889 -2.4608511e-08 1.5950152e-08 -7.1220283e-08 -1.8555402e-08 -409.71889 0 Loop time of 38.5332 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 = -409.718849507 -409.718888261 -409.718888261 Force two-norm initial, final = 0.143297 6.73993e-11 Force max component initial, final = 0.0902649 6.05407e-11 Final line search alpha, max atom move = 1 6.05407e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.34 | 36.34 | 36.34 | 0.0 | 94.31 Neigh | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.38 Comm | 0.59423 | 0.59423 | 0.59423 | 0.0 | 1.54 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.002059 | 0.002059 | 0.002059 | 0.0 | 0.01 Other | | 1.45 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666212 -409.72518 -409.72518 -12.879061 60.497612 -43.055084 -56.07971 -409.72518 0 1666300 -409.7252 -409.7252 -1.215482 -2.1766265 2.3238856 -3.793705 -409.7252 0 1666400 -409.7252 -409.7252 -1.1123038 -3.4440559 -0.45272018 0.55986477 -409.7252 0 1666500 -409.7252 -409.7252 -1.5003464 -2.9883524 -1.2450533 -0.26763355 -409.7252 0 1666600 -409.7252 -409.7252 -0.045749644 0.016513896 -0.058876377 -0.094886452 -409.7252 0 1666700 -409.7252 -409.7252 -3.7612416e-05 -6.9995451e-05 -0.00027214133 0.00022929954 -409.7252 0 1666800 -409.7252 -409.7252 7.893326e-05 7.5033982e-05 0.00010935261 5.2413188e-05 -409.7252 0 1666900 -409.7252 -409.7252 4.7244473e-09 2.4909203e-06 -2.5173951e-06 4.0648054e-08 -409.7252 0 1666998 -409.7252 -409.7252 -6.4133067e-09 -3.9430978e-08 1.7942697e-08 2.2483612e-09 -409.7252 0 Loop time of 35.8386 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 = -409.725180256 -409.725197528 -409.725197528 Force two-norm initial, final = 0.0816503 5.97276e-11 Force max component initial, final = 0.0514275 3.3518e-11 Final line search alpha, max atom move = 1 3.3518e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.803 | 33.803 | 33.803 | 0.0 | 94.32 Neigh | 0.1904 | 0.1904 | 0.1904 | 0.0 | 0.53 Comm | 0.47984 | 0.47984 | 0.47984 | 0.0 | 1.34 Output | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.06 Modify | 0.0024433 | 0.0024433 | 0.0024433 | 0.0 | 0.01 Other | | 1.342 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 1666998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666998 -409.74824 -409.74824 -44.866922 227.59481 -158.00933 -204.18625 -409.74824 0 1667000 -409.74827 -409.74827 -37.430643 -55.463128 -31.60468 -25.224122 -409.74827 0 1667100 -409.74838 -409.74838 -0.1912332 1.0810865 -0.6783133 -0.97647274 -409.74838 0 1667200 -409.74838 -409.74838 0.083510705 0.64563801 -1.6682877 1.2731818 -409.74838 0 1667300 -409.74838 -409.74838 0.12940071 0.72623721 0.10682769 -0.44486277 -409.74838 0 1667400 -409.74839 -409.74839 -0.042740423 -0.17543821 -0.075225004 0.12244195 -409.74839 0 1667500 -409.74839 -409.74839 -0.26275873 -0.32095367 -0.24141493 -0.2259076 -409.74839 0 1667600 -409.74839 -409.74839 -0.008813587 -0.0043385101 -0.012872938 -0.0092293129 -409.74839 0 Loop time of 27.6407 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 = -409.748238328 -409.748385068 -409.748385068 Force two-norm initial, final = 0.298447 1.7722e-05 Force max component initial, final = 0.193471 1.09433e-05 Final line search alpha, max atom move = 1 1.09433e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.919 | 25.919 | 25.919 | 0.0 | 93.77 Neigh | 0.25934 | 0.25934 | 0.25934 | 0.0 | 0.94 Comm | 0.33956 | 0.33956 | 0.33956 | 0.0 | 1.23 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.01 Other | | 1.121 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1667600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667600 -409.78592 -409.78592 -72.453883 380.29091 -266.52732 -331.12524 -409.78592 0 1667700 -409.7863 -409.7863 -6.2287389 -7.627648 -5.2379655 -5.8206032 -409.7863 0 1667800 -409.78631 -409.78631 -1.5084664 -3.8829345 -1.7347445 1.0922798 -409.78631 0 1667900 -409.78631 -409.78631 0.60119964 1.561988 -0.28584848 0.52745942 -409.78631 0 1668000 -409.78631 -409.78631 0.13536842 0.062909102 0.27887914 0.064317004 -409.78631 0 1668100 -409.78631 -409.78631 -6.8417273e-05 -0.016766971 -0.012808852 0.029370571 -409.78631 0 1668200 -409.78631 -409.78631 0.016422813 0.0023543593 0.042959733 0.0039543481 -409.78631 0 1668300 -409.78631 -409.78631 -0.0033623015 -0.00011346319 0.0018989354 -0.011872377 -409.78631 0 1668400 -409.78631 -409.78631 0.0045612725 0.0013748029 -0.0017107661 0.014019781 -409.78631 0 1668500 -409.78631 -409.78631 -0.00045537704 -0.00036649078 -0.00024479177 -0.00075484857 -409.78631 0 1668567 -409.78631 -409.78631 0.00019736318 -6.6655083e-06 0.00017015451 0.00042860053 -409.78631 0 Loop time of 44.4918 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785923156 -409.786306923 -409.786306923 Force two-norm initial, final = 0.493951 4.23834e-07 Force max component initial, final = 0.323261 3.64348e-07 Final line search alpha, max atom move = 1 3.64348e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.693 | 41.693 | 41.693 | 0.0 | 93.71 Neigh | 0.39759 | 0.39759 | 0.39759 | 0.0 | 0.89 Comm | 0.61983 | 0.61983 | 0.61983 | 0.0 | 1.39 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 0.01 Other | | 1.778 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668567 -409.83454 -409.83454 -93.386905 519.16818 -372.6587 -426.67019 -409.83454 0 1668600 -409.83516 -409.83516 -44.352116 -74.294486 -73.535785 14.773924 -409.83516 0 1668700 -409.83519 -409.83519 -1.2569568 -0.87276668 -1.6795599 -1.2185439 -409.83519 0 1668800 -409.83519 -409.83519 1.120017 2.067849 0.63097339 0.6612285 -409.83519 0 1668900 -409.83519 -409.83519 -0.02383996 0.05964303 0.0024922151 -0.13365512 -409.83519 0 1669000 -409.83519 -409.83519 -0.00040069961 -0.00041007277 -0.00034867786 -0.0004433482 -409.83519 0 1669100 -409.83519 -409.83519 -1.9341092e-06 7.4985999e-06 1.1142594e-05 -2.4443522e-05 -409.83519 0 1669122 -409.83519 -409.83519 -2.9898884e-06 8.8224165e-06 -1.0764417e-05 -7.0276647e-06 -409.83519 0 Loop time of 25.8932 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834541008 -409.835189368 -409.835189368 Force two-norm initial, final = 0.664248 1.35904e-08 Force max component initial, final = 0.441287 9.15062e-09 Final line search alpha, max atom move = 1 9.15062e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.972 | 23.972 | 23.972 | 0.0 | 92.58 Neigh | 0.43674 | 0.43674 | 0.43674 | 0.0 | 1.69 Comm | 0.3743 | 0.3743 | 0.3743 | 0.0 | 1.45 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.01 Other | | 1.107 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669122 -409.88868 -409.88868 -103.04305 627.37296 -466.91201 -469.59009 -409.88868 0 1669200 -409.88949 -409.88949 1.5692805 6.4708371 -2.3110524 0.54805679 -409.88949 0 1669300 -409.8895 -409.8895 -0.074715356 0.626747 -0.92487447 0.073981407 -409.8895 0 1669400 -409.88951 -409.88951 0.9255438 -0.049914179 2.5039267 0.32261887 -409.88951 0 1669500 -409.88951 -409.88951 -0.044211224 -0.076435375 -0.36703477 0.31083648 -409.88951 0 1669600 -409.88951 -409.88951 -0.00035819018 -0.00040555928 0.00024387813 -0.0009128894 -409.88951 0 1669700 -409.88951 -409.88951 -1.1672216e-06 -8.7297729e-06 -3.3579753e-06 8.5860834e-06 -409.88951 0 1669800 -409.88951 -409.88951 -2.790733e-07 -4.236628e-07 -1.0107725e-06 5.9721539e-07 -409.88951 0 1669859 -409.88951 -409.88951 -1.7754484e-08 1.5348735e-08 -1.5776621e-08 -5.2835566e-08 -409.88951 0 Loop time of 34.2004 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 = -409.88867882 -409.889505183 -409.889505183 Force two-norm initial, final = 0.786791 5.36726e-11 Force max component initial, final = 0.533222 4.49105e-11 Final line search alpha, max atom move = 1 4.49105e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 92.56 Neigh | 0.48041 | 0.48041 | 0.48041 | 0.0 | 1.40 Comm | 0.54848 | 0.54848 | 0.54848 | 0.0 | 1.60 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 0.01 Other | | 1.513 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 1669859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669859 -409.94124 -409.94124 -92.77226 709.93583 -544.69892 -443.55368 -409.94124 0 1669900 -409.94203 -409.94203 -15.079722 -27.302067 -4.0687773 -13.868321 -409.94203 0 1670000 -409.94206 -409.94206 -1.6912797 -3.6970209 1.968326 -3.3451443 -409.94206 0 1670100 -409.94206 -409.94206 0.2391819 0.25294629 -0.5136906 0.97829001 -409.94206 0 1670200 -409.94206 -409.94206 0.21640959 0.24097192 0.55463397 -0.14637712 -409.94206 0 1670300 -409.94206 -409.94206 0.24796121 0.34343807 0.19325489 0.20719065 -409.94206 0 1670400 -409.94206 -409.94206 -3.9344031e-05 -0.00055219129 0.00025551442 0.00017864479 -409.94206 0 1670500 -409.94206 -409.94206 1.9413153e-08 -3.6543844e-08 6.4673988e-06 -6.3726155e-06 -409.94206 0 1670600 -409.94206 -409.94206 -1.9015914e-07 -2.5595535e-07 -1.6890048e-07 -1.456216e-07 -409.94206 0 1670700 -409.94206 -409.94206 -1.1093419e-08 -5.9900055e-08 2.115906e-08 5.4607391e-09 -409.94206 0 1670777 -409.94206 -409.94206 -8.1660538e-10 1.945307e-09 -1.232415e-10 -4.2718816e-09 -409.94206 0 Loop time of 42.261 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941240856 -409.942064855 -409.942064855 Force two-norm initial, final = 0.858567 6.2432e-12 Force max component initial, final = 0.603348 3.63084e-12 Final line search alpha, max atom move = 1 3.63084e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.586 | 39.586 | 39.586 | 0.0 | 93.67 Neigh | 0.3208 | 0.3208 | 0.3208 | 0.0 | 0.76 Comm | 0.63607 | 0.63607 | 0.63607 | 0.0 | 1.51 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0031948 | 0.0031948 | 0.0031948 | 0.0 | 0.01 Other | | 1.714 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 1670777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670777 -409.98358 -409.98358 -78.786966 738.69807 -613.35038 -361.70859 -409.98358 0 1670800 -409.98417 -409.98417 -10.965446 -3.2003652 -17.950033 -11.745939 -409.98417 0 1670900 -409.98421 -409.98421 -2.5688194 -4.7556104 -2.9714161 0.020568345 -409.98421 0 1671000 -409.98422 -409.98422 0.052698159 -1.3343984 0.8891053 0.60338757 -409.98422 0 1671100 -409.98422 -409.98422 -0.39328735 -2.3141934 0.17130444 0.96302689 -409.98422 0 1671200 -409.98422 -409.98422 -0.050192484 -0.055656884 -0.10728504 0.012364473 -409.98422 0 1671300 -409.98422 -409.98422 3.7603909e-05 3.3935268e-05 5.6401856e-05 2.2474604e-05 -409.98422 0 1671305 -409.98422 -409.98422 -0.00014337229 -7.8396255e-05 -0.00020534256 -0.00014637805 -409.98422 0 Loop time of 24.5271 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 = -409.983576759 -409.984216288 -409.984216288 Force two-norm initial, final = 0.878148 2.35047e-07 Force max component initial, final = 0.627749 1.74548e-07 Final line search alpha, max atom move = 1 1.74548e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.768 | 22.768 | 22.768 | 0.0 | 92.83 Neigh | 0.4873 | 0.4873 | 0.4873 | 0.0 | 1.99 Comm | 0.5008 | 0.5008 | 0.5008 | 0.0 | 2.04 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.01 Other | | 0.7693 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1671305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671305 -410.00633 -410.00633 -44.765246 719.23033 -659.60825 -193.91783 -410.00633 0 1671400 -410.00669 -410.00669 0.72863267 2.5530832 2.5672369 -2.9344221 -410.00669 0 1671500 -410.00669 -410.00669 0.61435042 0.054447088 2.6805826 -0.89197843 -410.00669 0 1671600 -410.00669 -410.00669 -2.0659755 -2.426277 -0.98089952 -2.7907499 -410.00669 0 1671700 -410.00669 -410.00669 -0.068334354 -0.22014264 -0.012513405 0.027652979 -410.00669 0 1671800 -410.00669 -410.00669 -0.10401961 -0.35076582 0.052498754 -0.01379176 -410.00669 0 1671861 -410.00669 -410.00669 0.12187928 0.052166707 0.1731187 0.14035243 -410.00669 0 Loop time of 25.4803 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.006333407 -410.006690471 -410.006690471 Force two-norm initial, final = 0.847481 0.000258114 Force max component initial, final = 0.611169 0.000147157 Final line search alpha, max atom move = 1 0.000147157 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.836 | 23.836 | 23.836 | 0.0 | 93.55 Neigh | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.67 Comm | 0.33348 | 0.33348 | 0.33348 | 0.0 | 1.31 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.01 Other | | 1.138 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671861 -410.00042 -410.00042 12.458734 655.34622 -672.77211 54.802093 -410.00042 0 1671900 -410.00065 -410.00065 -0.88834772 0.25184645 -1.9171741 -0.99971548 -410.00065 0 1672000 -410.00065 -410.00065 2.1390341 0.95998017 3.3673835 2.0897386 -410.00065 0 1672100 -410.00065 -410.00065 -0.24910939 -0.4930574 -0.02188202 -0.23238876 -410.00065 0 1672200 -410.00065 -410.00065 -0.0040900312 -0.005430043 -0.0037643108 -0.0030757399 -410.00065 0 1672300 -410.00065 -410.00065 -1.4624261e-08 1.9960289e-09 -7.3636505e-09 -3.8505161e-08 -410.00065 0 1672329 -410.00065 -410.00065 2.0416671e-08 2.6283809e-08 7.5844988e-09 2.7381707e-08 -410.00065 0 Loop time of 21.3109 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.000417197 -410.000654262 -410.000654262 Force two-norm initial, final = 0.799918 4.07933e-11 Force max component initial, final = 0.571673 2.32667e-11 Final line search alpha, max atom move = 1 2.32667e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.075 | 20.075 | 20.075 | 0.0 | 94.20 Neigh | 0.024396 | 0.024396 | 0.024396 | 0.0 | 0.11 Comm | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.09 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.10 Other | | 0.9568 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1672329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672329 -409.95875 -409.95875 81.555194 538.5057 -660.83322 366.9931 -409.95875 0 1672400 -409.95936 -409.95936 -4.0358046 -12.096135 -10.261866 10.250587 -409.95936 0 1672500 -409.95937 -409.95937 -3.6209826 0.00083880886 -5.2006461 -5.6631404 -409.95937 0 1672600 -409.95937 -409.95937 -0.038537667 0.060198511 -0.23727143 0.061459913 -409.95937 0 1672700 -409.95937 -409.95937 0.0036077951 0.0033274112 0.0036726043 0.0038233698 -409.95937 0 1672800 -409.95937 -409.95937 3.7692236e-07 4.2144213e-07 3.0364194e-07 4.0568301e-07 -409.95937 0 1672864 -409.95937 -409.95937 1.8056317e-08 2.9381142e-08 -7.5955082e-09 3.2383316e-08 -409.95937 0 Loop time of 24.7706 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 = -409.958748017 -409.959367237 -409.959367237 Force two-norm initial, final = 0.796122 4.03974e-11 Force max component initial, final = 0.561533 2.75152e-11 Final line search alpha, max atom move = 1 2.75152e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.992 | 22.992 | 22.992 | 0.0 | 92.82 Neigh | 0.51561 | 0.51561 | 0.51561 | 0.0 | 2.08 Comm | 0.33395 | 0.33395 | 0.33395 | 0.0 | 1.35 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.07 Other | | 0.9106 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672864 -409.87802 -409.87802 150.0396 368.82041 -628.82343 710.12182 -409.87802 0 1672900 -409.87965 -409.87965 -5.8803286 -14.225988 -10.626832 7.2118346 -409.87965 0 1673000 -409.87975 -409.87975 0.20695835 0.08934067 0.46717925 0.064355135 -409.87975 0 1673100 -409.87975 -409.87975 -0.022032159 -0.3687468 -0.24283991 0.54549024 -409.87975 0 1673200 -409.87975 -409.87975 -0.022597927 -0.12434102 0.030757272 0.025789973 -409.87975 0 1673256 -409.87975 -409.87975 -0.0026183509 -0.018597314 0.014978378 -0.0042361165 -409.87975 0 Loop time of 18.6504 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 = -409.878023901 -409.879749075 -409.879749075 Force two-norm initial, final = 0.889282 2.10406e-05 Force max component initial, final = 0.60345 1.58027e-05 Final line search alpha, max atom move = 1 1.58027e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.881 | 16.881 | 16.881 | 0.0 | 90.51 Neigh | 0.75842 | 0.75842 | 0.75842 | 0.0 | 4.07 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.90 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.01 Other | | 0.8421 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1673256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673256 -409.75965 -409.75965 224.10033 180.62439 -571.98995 1063.6665 -409.75965 0 1673300 -409.76304 -409.76304 15.429644 9.2260998 -2.4104372 39.473269 -409.76304 0 1673400 -409.76318 -409.76318 -22.29337 -8.3481529 -47.446424 -11.085534 -409.76318 0 1673500 -409.76318 -409.76318 -0.53920157 3.0249935 0.25284722 -4.8954455 -409.76318 0 1673600 -409.76318 -409.76318 0.45223117 0.44157384 0.53817037 0.3769493 -409.76318 0 1673700 -409.76318 -409.76318 -0.0041612389 -0.035342191 -0.048849135 0.07170761 -409.76318 0 1673800 -409.76318 -409.76318 -0.0058714038 -0.0011931488 -0.0096917864 -0.0067292763 -409.76318 0 1673860 -409.76318 -409.76318 -0.00025270361 -0.0010607906 0.00031017624 -7.4964691e-06 -409.76318 0 Loop time of 28.1531 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.759654943 -409.763184823 -409.763184823 Force two-norm initial, final = 1.08186 3.98524e-06 Force max component initial, final = 0.903985 9.18182e-07 Final line search alpha, max atom move = 1 9.18182e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 92.38 Neigh | 0.76707 | 0.76707 | 0.76707 | 0.0 | 2.72 Comm | 0.27888 | 0.27888 | 0.27888 | 0.0 | 0.99 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.017739 | 0.017739 | 0.017739 | 0.0 | 0.06 Other | | 1.081 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673860 -409.60966 -409.60966 286.54169 -18.9042 -501.41003 1379.9393 -409.60966 0 1673900 -409.61498 -409.61498 2.1408552 3.32781 -59.078568 62.173324 -409.61498 0 1674000 -409.61528 -409.61528 -10.520391 -30.669489 1.2369346 -2.1286172 -409.61528 0 1674100 -409.61529 -409.61529 4.3332536 1.5749761 7.9753976 3.4493872 -409.61529 0 1674200 -409.61529 -409.61529 0.43142317 3.1328565 -0.73088842 -1.1076985 -409.61529 0 1674300 -409.61529 -409.61529 0.18924954 1.2153092 -1.0376383 0.39007771 -409.61529 0 1674400 -409.61529 -409.61529 0.10585849 -0.02178119 0.080741143 0.25861552 -409.61529 0 1674500 -409.61529 -409.61529 0.0045741042 0.002864525 0.0055794053 0.0052783823 -409.61529 0 1674503 -409.61529 -409.61529 0.02126724 0.040472862 0.014444103 0.0088847544 -409.61529 0 Loop time of 30.5915 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 = -409.609658368 -409.615290062 -409.615290062 Force two-norm initial, final = 1.30825 3.75459e-05 Force max component initial, final = 1.17297 3.44124e-05 Final line search alpha, max atom move = 1 3.44124e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.799 | 27.799 | 27.799 | 0.0 | 90.87 Neigh | 1.3256 | 1.3256 | 1.3256 | 0.0 | 4.33 Comm | 0.32557 | 0.32557 | 0.32557 | 0.0 | 1.06 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 1.139 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 113 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 : 1674503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674503 -409.43698 -409.43698 336.47428 -197.43938 -423.11286 1629.9751 -409.43698 0 1674600 -409.44448 -409.44448 11.37077 3.2283635 16.546431 14.337516 -409.44448 0 1674700 -409.44451 -409.44451 2.4627817 9.8436582 -5.0214812 2.566168 -409.44451 0 1674800 -409.44451 -409.44451 0.15713328 0.21284025 0.26102389 -0.0024643147 -409.44451 0 1674900 -409.44451 -409.44451 0.0018725469 0.0018353789 0.0020830357 0.0016992262 -409.44451 0 1675000 -409.44451 -409.44451 8.197482e-08 -1.5745807e-06 2.1723738e-06 -3.5186865e-07 -409.44451 0 1675100 -409.44451 -409.44451 6.4236881e-08 5.6808556e-08 4.2161409e-08 9.3740678e-08 -409.44451 0 1675125 -409.44451 -409.44451 -1.5874076e-08 1.2493873e-08 -1.3015389e-08 -4.7100712e-08 -409.44451 0 Loop time of 29.1709 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 = -409.436980509 -409.444512158 -409.444512158 Force two-norm initial, final = 1.51253 4.51791e-11 Force max component initial, final = 1.38581 4.00349e-11 Final line search alpha, max atom move = 1 4.00349e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.739 | 26.739 | 26.739 | 0.0 | 91.66 Neigh | 0.93194 | 0.93194 | 0.93194 | 0.0 | 3.19 Comm | 0.41828 | 0.41828 | 0.41828 | 0.0 | 1.43 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.07 Modify | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.06 Other | | 1.043 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1675125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675125 -409.25185 -409.25185 362.68319 -347.55166 -350.86435 1786.4656 -409.25185 0 1675200 -409.26047 -409.26047 63.560155 13.840685 45.982316 130.85746 -409.26047 0 1675300 -409.26058 -409.26058 8.9135504 2.4215653 23.827059 0.49202689 -409.26058 0 1675400 -409.26059 -409.26059 -0.39517373 1.9231707 -1.7563394 -1.3523525 -409.26059 0 1675500 -409.26059 -409.26059 -0.66846917 -1.0999059 -0.9099991 0.0044975061 -409.26059 0 1675600 -409.26059 -409.26059 0.060954593 0.0084500084 0.098815137 0.075598633 -409.26059 0 1675700 -409.26059 -409.26059 2.4204134e-05 -0.0042676342 0.0079660043 -0.0036257577 -409.26059 0 1675734 -409.26059 -409.26059 0.0031590023 0.0040869648 -0.0029423962 0.0083324382 -409.26059 0 Loop time of 28.4822 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 = -409.2518453 -409.260586693 -409.260586693 Force two-norm initial, final = 1.65301 1.33209e-05 Force max component initial, final = 1.51927 7.08437e-06 Final line search alpha, max atom move = 1 7.08437e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.87 | 25.87 | 25.87 | 0.0 | 90.83 Neigh | 1.1122 | 1.1122 | 1.1122 | 0.0 | 3.91 Comm | 0.37183 | 0.37183 | 0.37183 | 0.0 | 1.31 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.00 Other | | 1.126 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1675734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675734 -409.06389 -409.06389 375.00761 -452.82021 -280.66633 1858.5094 -409.06389 0 1675800 -409.07279 -409.07279 9.7798178 -24.465195 -41.604979 95.409627 -409.07279 0 1675900 -409.07302 -409.07302 5.2507574 5.0462222 5.1264429 5.5796071 -409.07302 0 1676000 -409.07302 -409.07302 -0.049427573 1.0084313 -0.091249904 -1.0654641 -409.07302 0 1676100 -409.07302 -409.07302 0.021188788 0.04145185 -0.22957397 0.25168848 -409.07302 0 1676200 -409.07302 -409.07302 -0.15665265 -0.45092427 -0.07195739 0.052923716 -409.07302 0 1676300 -409.07302 -409.07302 0.011876528 0.0068731015 0.074816074 -0.04605959 -409.07302 0 1676400 -409.07302 -409.07302 0.00063945008 0.00069892247 0.0063548185 -0.0051353907 -409.07302 0 1676500 -409.07302 -409.07302 -0.00017478031 -0.00014650666 -0.00019624048 -0.00018159379 -409.07302 0 1676600 -409.07302 -409.07302 -6.8743258e-08 1.8451403e-08 5.6328555e-08 -2.8100973e-07 -409.07302 0 1676653 -409.07302 -409.07302 2.6411785e-08 4.9445197e-08 -4.4573614e-08 7.436377e-08 -409.07302 0 Loop time of 42.5973 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 = -409.063891984 -409.073018116 -409.073018116 Force two-norm initial, final = 1.72244 9.17402e-11 Force max component initial, final = 1.58101 6.32453e-11 Final line search alpha, max atom move = 1 6.32453e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.422 | 39.422 | 39.422 | 0.0 | 92.54 Neigh | 1.0014 | 1.0014 | 1.0014 | 0.0 | 2.35 Comm | 0.54651 | 0.54651 | 0.54651 | 0.0 | 1.28 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.0026922 | 0.0026922 | 0.0026922 | 0.0 | 0.01 Other | | 1.625 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676653 -408.88152 -408.88152 368.36567 -517.13404 -220.10094 1842.332 -408.88152 0 1676700 -408.8898 -408.8898 34.886836 18.828549 75.485794 10.346164 -408.8898 0 1676800 -408.89021 -408.89021 -1.5112401 0.76143707 -2.6387849 -2.6563725 -408.89021 0 1676900 -408.89022 -408.89022 -1.3999197 1.2753062 -4.0837652 -1.3913001 -408.89022 0 1677000 -408.89022 -408.89022 -0.11206532 0.091357916 -0.5148715 0.087317625 -408.89022 0 1677100 -408.89022 -408.89022 -5.684946e-06 -9.3844063e-05 -4.6764072e-05 0.0001235533 -408.89022 0 1677168 -408.89022 -408.89022 -3.3262859e-05 -3.15136e-05 -3.9436937e-05 -2.8838039e-05 -408.89022 0 Loop time of 24.5002 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 = -408.881520694 -408.89021708 -408.89021708 Force two-norm initial, final = 1.71406 4.98806e-08 Force max component initial, final = 1.56775 3.35689e-08 Final line search alpha, max atom move = 1 3.35689e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.1 | 22.1 | 22.1 | 0.0 | 90.20 Neigh | 1.0927 | 1.0927 | 1.0927 | 0.0 | 4.46 Comm | 0.35956 | 0.35956 | 0.35956 | 0.0 | 1.47 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.01 Other | | 0.9459 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71486 ave 71486 max 71486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71486 Ave neighs/atom = 616.259 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677168 -408.71138 -408.71138 346.25537 -534.77639 -172.08017 1745.6227 -408.71138 0 1677200 -408.71854 -408.71854 14.318154 15.230559 13.700957 14.022944 -408.71854 0 1677300 -408.71902 -408.71902 7.2720255 9.19817 5.4014503 7.2164561 -408.71902 0 1677400 -408.71902 -408.71902 -0.49162658 -2.0560618 -1.2546036 1.8357856 -408.71902 0 1677500 -408.71903 -408.71903 -0.36899982 0.068470005 0.1793954 -1.3548649 -408.71903 0 1677600 -408.71903 -408.71903 -0.31137946 -0.45336023 -0.11115004 -0.36962811 -408.71903 0 1677700 -408.71903 -408.71903 -0.00027594933 0.00093000192 -0.0007750281 -0.00098282181 -408.71903 0 1677800 -408.71903 -408.71903 -5.6059084e-05 2.029914e-06 1.9497923e-05 -0.00018970509 -408.71903 0 1677900 -408.71903 -408.71903 5.6580998e-10 3.8629576e-05 -5.5967769e-05 1.7339891e-05 -408.71903 0 1678000 -408.71903 -408.71903 2.801923e-09 6.8421311e-09 -2.5351075e-09 4.0987452e-09 -408.71903 0 1678013 -408.71903 -408.71903 -6.8817144e-09 -4.9345749e-09 -1.6370052e-08 6.5948376e-10 -408.71903 0 Loop time of 39.4318 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 = -408.711384243 -408.719025505 -408.719025505 Force two-norm initial, final = 1.63055 1.62012e-11 Force max component initial, final = 1.48594 1.39384e-11 Final line search alpha, max atom move = 1 1.39384e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.474 | 36.474 | 36.474 | 0.0 | 92.50 Neigh | 1.1034 | 1.1034 | 1.1034 | 0.0 | 2.80 Comm | 0.49597 | 0.49597 | 0.49597 | 0.0 | 1.26 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0025823 | 0.0025823 | 0.0025823 | 0.0 | 0.01 Other | | 1.355 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71398 ave 71398 max 71398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71398 Ave neighs/atom = 615.5 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 : 1678013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678013 -408.55847 -408.55847 314.01644 -518.82925 -130.41609 1591.2946 -408.55847 0 1678100 -408.56459 -408.56459 9.691782 16.404555 19.552764 -6.8819731 -408.56459 0 1678200 -408.5647 -408.5647 3.0333726 1.2794888 6.292862 1.527767 -408.5647 0 1678300 -408.5647 -408.5647 2.1110719 2.7238445 4.1356496 -0.52627828 -408.5647 0 1678400 -408.5647 -408.5647 -0.0021048189 0.1361832 0.088364291 -0.23086195 -408.5647 0 1678437 -408.5647 -408.5647 -2.1682646e-05 -0.0072881691 -0.0079289207 0.015152042 -408.5647 0 Loop time of 20.4159 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 = -408.558474653 -408.564696681 -408.564696681 Force two-norm initial, final = 1.49148 1.99831e-05 Force max component initial, final = 1.355 1.29002e-05 Final line search alpha, max atom move = 1 1.29002e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.149 | 18.149 | 18.149 | 0.0 | 88.90 Neigh | 1.0783 | 1.0783 | 1.0783 | 0.0 | 5.28 Comm | 0.3536 | 0.3536 | 0.3536 | 0.0 | 1.73 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.01 Other | | 0.8338 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71350 ave 71350 max 71350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71350 Ave neighs/atom = 615.086 Neighbor list builds = 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 : 1678437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678437 -408.42642 -408.42642 272.63331 -473.21643 -98.177022 1389.2934 -408.42642 0 1678500 -408.43101 -408.43101 -0.63292718 -2.7936569 7.6987848 -6.8039094 -408.43101 0 1678600 -408.43109 -408.43109 -2.5083634 -4.465414 0.32259894 -3.3822753 -408.43109 0 1678700 -408.43109 -408.43109 -0.32020276 3.2288863 -2.1824241 -2.0070705 -408.43109 0 1678800 -408.43109 -408.43109 0.020845776 -0.051793448 0.14583846 -0.031507687 -408.43109 0 1678900 -408.43109 -408.43109 0.0055685841 0.0059062296 0.008283192 0.0025163305 -408.43109 0 1678965 -408.43109 -408.43109 -0.00010108426 0.0010595208 -0.00052007681 -0.00084269681 -408.43109 0 Loop time of 24.8081 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 = -408.426423375 -408.431094445 -408.431094445 Force two-norm initial, final = 1.3059 1.33523e-06 Force max component initial, final = 1.18334 9.02854e-07 Final line search alpha, max atom move = 1 9.02854e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.384 | 22.384 | 22.384 | 0.0 | 90.23 Neigh | 0.88572 | 0.88572 | 0.88572 | 0.0 | 3.57 Comm | 0.44377 | 0.44377 | 0.44377 | 0.0 | 1.79 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 1.093 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71254 ave 71254 max 71254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71254 Ave neighs/atom = 614.259 Neighbor list builds = 75 Dangerous builds = 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 : 1678965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678965 -408.31777 -408.31777 226.41164 -402.58431 -70.679933 1152.4992 -408.31777 0 1679000 -408.3208 -408.3208 -15.748941 3.2147378 35.240414 -85.701974 -408.3208 0 1679100 -408.32096 -408.32096 0.93444454 -4.0313648 7.0546736 -0.21997519 -408.32096 0 1679200 -408.32096 -408.32096 -0.091225741 -0.38631708 -0.018751018 0.13139088 -408.32096 0 1679300 -408.32096 -408.32096 -0.023347959 0.020089249 -0.097446478 0.0073133512 -408.32096 0 1679400 -408.32096 -408.32096 0.0017953222 0.0041489771 0.0043411913 -0.0031042019 -408.32096 0 1679500 -408.32096 -408.32096 -8.4879684e-07 9.6203751e-07 3.7454893e-06 -7.2539174e-06 -408.32096 0 1679534 -408.32096 -408.32096 -8.0898271e-08 3.9240055e-07 4.0449045e-07 -1.0395858e-06 -408.32096 0 Loop time of 26.5643 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 = -408.317772842 -408.320956571 -408.320956571 Force two-norm initial, final = 1.08507 2.05291e-09 Force max component initial, final = 0.981909 8.85632e-10 Final line search alpha, max atom move = 1 8.85632e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.574 | 24.574 | 24.574 | 0.0 | 92.51 Neigh | 0.70582 | 0.70582 | 0.70582 | 0.0 | 2.66 Comm | 0.36272 | 0.36272 | 0.36272 | 0.0 | 1.37 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 0.9194 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71258 ave 71258 max 71258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71258 Ave neighs/atom = 614.293 Neighbor list builds = 58 Dangerous builds = 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 : 1679534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679534 -408.23427 -408.23427 169.88833 -322.40116 -52.42036 884.4865 -408.23427 0 1679600 -408.23613 -408.23613 -10.892392 -10.083569 -23.992803 1.399195 -408.23613 0 1679700 -408.23615 -408.23615 -1.384122 -2.2337253 0.66229925 -2.5809401 -408.23615 0 1679800 -408.23615 -408.23615 -1.3396257 -1.6441703 -0.057122885 -2.3175838 -408.23615 0 1679900 -408.23615 -408.23615 0.30501729 0.26945285 0.48930321 0.1562958 -408.23615 0 1680000 -408.23615 -408.23615 0.00033429567 0.00027593066 0.00062580715 0.0001011492 -408.23615 0 1680100 -408.23615 -408.23615 6.0465301e-05 2.5436138e-05 4.5046192e-05 0.00011091357 -408.23615 0 1680200 -408.23615 -408.23615 2.3572504e-06 -9.5485001e-06 2.373618e-06 1.4246633e-05 -408.23615 0 1680300 -408.23615 -408.23615 4.9181541e-09 -4.5827516e-09 1.4645533e-08 4.6916811e-09 -408.23615 0 1680392 -408.23615 -408.23615 -1.1557815e-09 -9.4698889e-10 -1.847153e-09 -6.7320264e-10 -408.23615 0 Loop time of 39.3577 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 = -408.234266889 -408.236152349 -408.236152349 Force two-norm initial, final = 0.836568 3.33558e-12 Force max component initial, final = 0.753735 1.57429e-12 Final line search alpha, max atom move = 1 1.57429e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.838 | 36.838 | 36.838 | 0.0 | 93.60 Neigh | 0.499 | 0.499 | 0.499 | 0.0 | 1.27 Comm | 0.58419 | 0.58419 | 0.58419 | 0.0 | 1.48 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.00248 | 0.00248 | 0.00248 | 0.0 | 0.01 Other | | 1.434 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71230 ave 71230 max 71230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71230 Ave neighs/atom = 614.052 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680392 -408.17701 -408.17701 115.84123 -225.0521 -33.749362 606.32514 -408.17701 0 1680400 -408.17771 -408.17771 -122.92132 -48.364189 -226.0999 -94.299864 -408.17771 0 1680500 -408.1779 -408.1779 -3.8774892 -1.0193187 2.7213945 -13.334543 -408.1779 0 1680600 -408.1779 -408.1779 0.92316539 1.3834417 0.74519253 0.64086193 -408.1779 0 1680700 -408.1779 -408.1779 0.034347189 0.16745058 0.27127839 -0.3356874 -408.1779 0 1680800 -408.1779 -408.1779 -0.33994507 0.24160346 -0.87824989 -0.38318879 -408.1779 0 1680898 -408.1779 -408.1779 -0.027560497 -0.12275632 0.079019403 -0.038944573 -408.1779 0 Loop time of 23.2198 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 = -408.177007979 -408.177901276 -408.177901276 Force two-norm initial, final = 0.574713 0.000149721 Force max component initial, final = 0.516783 0.000104648 Final line search alpha, max atom move = 1 0.000104648 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.809 | 21.809 | 21.809 | 0.0 | 93.92 Neigh | 0.32837 | 0.32837 | 0.32837 | 0.0 | 1.41 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 0.75 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.01 Other | | 0.9063 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 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 : 1680898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680898 -408.14667 -408.14667 63.307833 -117.67519 -17.764727 325.36342 -408.14667 0 1680900 -408.1467 -408.1467 70.307792 116.07629 85.598978 9.2481111 -408.1467 0 1681000 -408.14694 -408.14694 -0.25376714 -0.12022172 2.9179736 -3.5590534 -408.14694 0 1681100 -408.14694 -408.14694 -0.014926788 -0.06336921 -0.15850968 0.17709852 -408.14694 0 1681200 -408.14694 -408.14694 -0.0033305588 -0.0020386757 -0.0095583823 0.0016053817 -408.14694 0 1681300 -408.14694 -408.14694 0.00034837394 0.00031652337 0.00039967517 0.00032892329 -408.14694 0 1681400 -408.14694 -408.14694 1.5517005e-06 1.4308401e-06 1.2405703e-06 1.983691e-06 -408.14694 0 1681500 -408.14694 -408.14694 3.8795243e-09 1.9181214e-09 2.2532835e-08 -1.2812384e-08 -408.14694 0 1681553 -408.14694 -408.14694 3.9835336e-09 7.5466251e-10 7.1818384e-09 4.0140999e-09 -408.14694 0 Loop time of 29.9223 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 = -408.146673645 -408.146938227 -408.146938227 Force two-norm initial, final = 0.307756 7.81306e-12 Force max component initial, final = 0.277346 6.12224e-12 Final line search alpha, max atom move = 1 6.12224e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.231 | 28.231 | 28.231 | 0.0 | 94.35 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.84 Comm | 0.32768 | 0.32768 | 0.32768 | 0.0 | 1.10 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.07 Other | | 1.09 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71146 ave 71146 max 71146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71146 Ave neighs/atom = 613.328 Neighbor list builds = 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 : 1681553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681553 -408.14359 -408.14359 6.0682522 -12.723863 -3.0493863 33.978006 -408.14359 0 1681600 -408.14361 -408.14361 -0.6093238 0.63122555 2.6110431 -5.0702401 -408.14361 0 1681700 -408.14361 -408.14361 0.4423557 1.1995815 -2.0468398 2.1743254 -408.14361 0 1681800 -408.14361 -408.14361 0.16889668 0.12839795 0.41216742 -0.033875319 -408.14361 0 1681900 -408.14361 -408.14361 0.14312879 -0.14287985 0.054952523 0.51731372 -408.14361 0 1682000 -408.14361 -408.14361 0.002250419 -0.0069916614 0.012364541 0.0013783776 -408.14361 0 1682100 -408.14361 -408.14361 4.2431134e-06 8.5097145e-06 2.5380854e-05 -2.1161229e-05 -408.14361 0 1682195 -408.14361 -408.14361 -3.5290364e-08 -1.3501825e-07 1.1153281e-07 -8.2385651e-08 -408.14361 0 Loop time of 29.0949 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 = -408.143589696 -408.14360851 -408.14360851 Force two-norm initial, final = 0.0385758 1.67966e-10 Force max component initial, final = 0.0289654 1.15101e-10 Final line search alpha, max atom move = 1 1.15101e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.461 | 27.461 | 27.461 | 0.0 | 94.39 Neigh | 0.097198 | 0.097198 | 0.097198 | 0.0 | 0.33 Comm | 0.31987 | 0.31987 | 0.31987 | 0.0 | 1.10 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.062692 | 0.062692 | 0.062692 | 0.0 | 0.22 Other | | 1.153 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71154 ave 71154 max 71154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71154 Ave neighs/atom = 613.397 Neighbor list builds = 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 : 1682195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682195 -408.16779 -408.16779 -48.439602 95.016034 10.949047 -251.28389 -408.16779 0 1682200 -408.1679 -408.1679 -13.378005 33.388831 -41.87446 -31.648387 -408.1679 0 1682300 -408.16795 -408.16795 0.51348891 -4.2855123 7.8874214 -2.0614423 -408.16795 0 1682400 -408.16795 -408.16795 0.10158164 2.9723046 -1.4746435 -1.1929162 -408.16795 0 1682500 -408.16795 -408.16795 1.2152381 0.020829529 2.3019332 1.3229516 -408.16795 0 1682600 -408.16795 -408.16795 0.06503431 0.014484967 0.14639054 0.034227424 -408.16795 0 1682700 -408.16795 -408.16795 0.085214931 0.084972227 0.14964636 0.021026203 -408.16795 0 1682782 -408.16795 -408.16795 0.0056943087 0.0030465123 0.0070833833 0.0069530303 -408.16795 0 Loop time of 27.0119 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.167786602 -408.167954446 -408.167954446 Force two-norm initial, final = 0.239142 1.36208e-05 Force max component initial, final = 0.214215 6.03824e-06 Final line search alpha, max atom move = 1 6.03824e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.346 | 25.346 | 25.346 | 0.0 | 93.83 Neigh | 0.3242 | 0.3242 | 0.3242 | 0.0 | 1.20 Comm | 0.30156 | 0.30156 | 0.30156 | 0.0 | 1.12 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 1.038 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 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 : 1682782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682782 -408.21901 -408.21901 -101.1722 197.39255 26.048833 -526.95798 -408.21901 0 1682800 -408.21959 -408.21959 37.88967 50.966011 -35.044146 97.747144 -408.21959 0 1682900 -408.2197 -408.2197 -1.5512588 -5.3125126 9.7722624 -9.1135262 -408.2197 0 1683000 -408.21971 -408.21971 0.74760003 -0.11259008 1.3890546 0.9663356 -408.21971 0 1683100 -408.21971 -408.21971 -0.74848262 -0.14980748 0.88698315 -2.9826235 -408.21971 0 1683200 -408.21971 -408.21971 -0.044330951 0.0055618865 -0.1334735 -0.0050812363 -408.21971 0 1683300 -408.21971 -408.21971 -0.0002532059 -0.00039540173 -0.00055350146 0.00018928551 -408.21971 0 1683331 -408.21971 -408.21971 0.00010223218 -4.4477387e-05 7.7321077e-05 0.00027385284 -408.21971 0 Loop time of 25.6135 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 = -408.219010213 -408.219708005 -408.219708005 Force two-norm initial, final = 0.499782 4.30392e-07 Force max component initial, final = 0.449199 2.33451e-07 Final line search alpha, max atom move = 1 2.33451e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.821 | 23.821 | 23.821 | 0.0 | 93.00 Neigh | 0.60442 | 0.60442 | 0.60442 | 0.0 | 2.36 Comm | 0.27585 | 0.27585 | 0.27585 | 0.0 | 1.08 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.00 Other | | 0.9109 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 60 Dangerous builds = 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 : 1683331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683331 -408.29666 -408.29666 -153.77894 290.03977 42.079948 -793.45653 -408.29666 0 1683400 -408.29817 -408.29817 12.226906 -28.090302 50.620327 14.150693 -408.29817 0 1683500 -408.29823 -408.29823 -3.5949979 -4.6284724 -5.2884181 -0.86810322 -408.29823 0 1683600 -408.29824 -408.29824 -2.1509986 -1.2162864 -2.8613568 -2.3753526 -408.29824 0 1683700 -408.29824 -408.29824 0.30217989 0.27530737 0.41319713 0.21803516 -408.29824 0 1683800 -408.29824 -408.29824 -0.14396044 -0.16601724 -0.10077018 -0.16509389 -408.29824 0 1683900 -408.29824 -408.29824 0.0008324396 0.0031546736 0.00047267728 -0.0011300321 -408.29824 0 1684000 -408.29824 -408.29824 0.00044991472 0.0008106401 0.00026373731 0.00027536676 -408.29824 0 1684100 -408.29824 -408.29824 1.8622437e-06 -4.0074766e-06 7.4048207e-06 2.1893869e-06 -408.29824 0 1684128 -408.29824 -408.29824 5.040775e-08 1.0360558e-07 5.3338133e-09 4.228386e-08 -408.29824 0 Loop time of 36.7421 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 = -408.296659069 -408.298235672 -408.298235672 Force two-norm initial, final = 0.750142 1.14263e-10 Force max component initial, final = 0.6763 8.82847e-11 Final line search alpha, max atom move = 1 8.82847e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.952 | 33.952 | 33.952 | 0.0 | 92.40 Neigh | 0.85706 | 0.85706 | 0.85706 | 0.0 | 2.33 Comm | 0.54637 | 0.54637 | 0.54637 | 0.0 | 1.49 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.06 Other | | 1.364 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71302 ave 71302 max 71302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71302 Ave neighs/atom = 614.672 Neighbor list builds = 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 : 1684128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684128 -408.39973 -408.39973 -206.8574 364.51767 59.447669 -1044.5376 -408.39973 0 1684200 -408.40239 -408.40239 -4.6332349 13.390841 10.674677 -37.965223 -408.40239 0 1684300 -408.40249 -408.40249 -4.8743433 -6.0965556 -3.6985393 -4.827935 -408.40249 0 1684400 -408.40249 -408.40249 -0.89717288 -1.7010269 1.0972377 -2.0877294 -408.40249 0 1684500 -408.40249 -408.40249 0.01426119 0.045241258 -0.11069922 0.10824154 -408.40249 0 1684541 -408.40249 -408.40249 0.00055194412 0.00085411713 0.00068689708 0.00011481815 -408.40249 0 Loop time of 19.513 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 = -408.399732926 -408.402490062 -408.402490062 Force two-norm initial, final = 0.982625 1.09526e-06 Force max component initial, final = 0.890166 7.27633e-07 Final line search alpha, max atom move = 1 7.27633e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.635 | 17.635 | 17.635 | 0.0 | 90.37 Neigh | 0.88473 | 0.88473 | 0.88473 | 0.0 | 4.53 Comm | 0.28371 | 0.28371 | 0.28371 | 0.0 | 1.45 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.00 Other | | 0.7087 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71330 ave 71330 max 71330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71330 Ave neighs/atom = 614.914 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684541 -408.52665 -408.52665 -250.95201 425.99612 84.514937 -1263.3671 -408.52665 0 1684600 -408.53056 -408.53056 -53.116325 18.321421 -99.033472 -78.636924 -408.53056 0 1684700 -408.53077 -408.53077 -0.095521296 6.5922338 -11.360036 4.4812383 -408.53077 0 1684800 -408.53078 -408.53078 3.8732825 3.7088718 3.5209713 4.3900045 -408.53078 0 1684900 -408.53078 -408.53078 8.1611453 6.099223 9.5292553 8.8549578 -408.53078 0 1685000 -408.53078 -408.53078 -0.71469239 -0.65162739 -0.18604694 -1.3064028 -408.53078 0 1685100 -408.53078 -408.53078 -0.062344526 -0.18482722 -0.20112056 0.19891421 -408.53078 0 1685200 -408.53078 -408.53078 0.18254116 0.24887799 0.22798491 0.070760572 -408.53078 0 1685300 -408.53078 -408.53078 0.0003465129 -0.00026930927 0.0010508472 0.00025800081 -408.53078 0 1685318 -408.53078 -408.53078 0.0040916898 0.0054292647 0.00079148925 0.0060543154 -408.53078 0 Loop time of 36.3118 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.52665346 -408.530778436 -408.530778436 Force two-norm initial, final = 1.18553 7.01243e-06 Force max component initial, final = 1.07642 5.15899e-06 Final line search alpha, max atom move = 1 5.15899e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.333 | 33.333 | 33.333 | 0.0 | 91.80 Neigh | 1.2426 | 1.2426 | 1.2426 | 0.0 | 3.42 Comm | 0.45997 | 0.45997 | 0.45997 | 0.0 | 1.27 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.022121 | 0.022121 | 0.022121 | 0.0 | 0.06 Other | | 1.254 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71422 ave 71422 max 71422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71422 Ave neighs/atom = 615.707 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 : 1685318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685318 -408.67506 -408.67506 -286.96979 475.03009 113.45413 -1449.3936 -408.67506 0 1685400 -408.68043 -408.68043 22.18825 65.763494 -60.246488 61.047745 -408.68043 0 1685500 -408.68062 -408.68062 3.0198256 5.6930014 4.7308578 -1.3643826 -408.68062 0 1685600 -408.68062 -408.68062 -0.029218705 -0.12656523 0.21803055 -0.17912143 -408.68062 0 1685700 -408.68062 -408.68062 0.078587963 0.24681278 -0.087334246 0.076285353 -408.68062 0 1685800 -408.68062 -408.68062 -8.2099954e-05 -2.1365426e-05 -3.265646e-05 -0.00019227798 -408.68062 0 1685900 -408.68062 -408.68062 1.1383696e-06 -2.6761046e-07 -3.7285992e-07 4.0555793e-06 -408.68062 0 1686000 -408.68062 -408.68062 9.2750658e-09 -1.4327216e-08 9.2281327e-09 3.2924281e-08 -408.68062 0 1686045 -408.68062 -408.68062 1.6764929e-09 -2.8026853e-08 1.8614882e-08 1.4441449e-08 -408.68062 0 Loop time of 33.8816 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 = -408.675059036 -408.680623442 -408.680623442 Force two-norm initial, final = 1.35798 3.69308e-11 Force max component initial, final = 1.23461 2.38618e-11 Final line search alpha, max atom move = 1 2.38618e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.18 | 31.18 | 31.18 | 0.0 | 92.03 Neigh | 1.1373 | 1.1373 | 1.1373 | 0.0 | 3.36 Comm | 0.44541 | 0.44541 | 0.44541 | 0.0 | 1.31 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.06 Modify | 0.021998 | 0.021998 | 0.021998 | 0.0 | 0.06 Other | | 1.076 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 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 : 1686045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686045 -408.84148 -408.84148 -318.67035 493.68008 148.71284 -1598.404 -408.84148 0 1686100 -408.84804 -408.84804 18.86559 28.986401 -6.4222635 34.032631 -408.84804 0 1686200 -408.84841 -408.84841 0.66061685 -0.053098774 1.3541298 0.68081955 -408.84841 0 1686300 -408.84841 -408.84841 -0.17096041 0.051493929 1.3217095 -1.8860846 -408.84841 0 1686400 -408.84841 -408.84841 0.14634058 0.22830088 0.12972957 0.080991289 -408.84841 0 1686500 -408.84841 -408.84841 0.16716806 0.32170896 0.10447007 0.07532516 -408.84841 0 1686600 -408.84841 -408.84841 0.13736301 0.13432506 0.12526876 0.15249521 -408.84841 0 1686700 -408.84841 -408.84841 0.0076777694 -0.013007515 -0.005262437 0.04130326 -408.84841 0 1686800 -408.84841 -408.84841 -2.6669689e-05 -0.0048912724 0.0049396019 -0.00012833856 -408.84841 0 1686900 -408.84841 -408.84841 -9.0403342e-09 -7.5320955e-08 1.2590476e-07 -7.7704808e-08 -408.84841 0 1686959 -408.84841 -408.84841 -2.7973407e-07 -2.3949965e-07 -2.3685268e-07 -3.6284987e-07 -408.84841 0 Loop time of 42.6251 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 = -408.841482519 -408.848410519 -408.848410519 Force two-norm initial, final = 1.49201 4.25376e-10 Force max component initial, final = 1.36114 3.09042e-10 Final line search alpha, max atom move = 1 3.09042e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.278 | 39.278 | 39.278 | 0.0 | 92.15 Neigh | 1.0074 | 1.0074 | 1.0074 | 0.0 | 2.36 Comm | 0.71593 | 0.71593 | 0.71593 | 0.0 | 1.68 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.023152 | 0.023152 | 0.023152 | 0.0 | 0.05 Other | | 1.6 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1686959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686959 -409.02121 -409.02121 -338.15082 484.12304 192.37851 -1690.954 -409.02121 0 1687000 -409.02861 -409.02861 64.51906 27.678106 143.18339 22.695679 -409.02861 0 1687100 -409.02917 -409.02917 25.807666 -6.832865 45.099596 39.156266 -409.02917 0 1687200 -409.0292 -409.0292 -2.5581111 1.693231 -3.2889318 -6.0786324 -409.0292 0 1687300 -409.0292 -409.0292 1.1652675 2.2332751 0.058605435 1.2039221 -409.0292 0 1687400 -409.0292 -409.0292 1.7712411 0.85686679 2.3934423 2.0634143 -409.0292 0 1687500 -409.0292 -409.0292 -0.043182 -0.022279933 -0.1377654 0.030499335 -409.0292 0 1687600 -409.0292 -409.0292 -0.006904423 0.086412358 0.017430299 -0.12455593 -409.0292 0 1687700 -409.0292 -409.0292 0.0045718844 0.001850455 0.0069690053 0.0048961928 -409.0292 0 1687800 -409.0292 -409.0292 3.7988386e-06 8.0827051e-07 -5.1512366e-07 1.1103369e-05 -409.0292 0 1687900 -409.0292 -409.0292 -6.5663847e-08 8.2335088e-09 1.1583011e-07 -3.2105516e-07 -409.0292 0 1687964 -409.0292 -409.0292 -2.8273812e-08 -2.7898485e-08 -1.8278629e-08 -3.8644324e-08 -409.0292 0 Loop time of 46.938 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.021211551 -409.029199357 -409.029199357 Force two-norm initial, final = 1.57318 5.39464e-11 Force max component initial, final = 1.4395 3.29044e-11 Final line search alpha, max atom move = 1 3.29044e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.286 | 43.286 | 43.286 | 0.0 | 92.22 Neigh | 1.3105 | 1.3105 | 1.3105 | 0.0 | 2.79 Comm | 0.59948 | 0.59948 | 0.59948 | 0.0 | 1.28 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 0.01 Other | | 1.739 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687964 -409.20801 -409.20801 -347.37339 433.99738 244.63258 -1720.7501 -409.20801 0 1688000 -409.21581 -409.21581 0.67207675 -64.652886 99.500724 -32.831608 -409.21581 0 1688100 -409.21652 -409.21652 -9.1749535 -3.3947772 -17.0251 -7.1049839 -409.21652 0 1688200 -409.21654 -409.21654 2.3934219 -2.3591643 5.7836612 3.7557689 -409.21654 0 1688300 -409.21654 -409.21654 1.4239207 2.8210898 1.5090214 -0.058349248 -409.21654 0 1688400 -409.21654 -409.21654 0.0052892169 0.15874023 -0.0042886374 -0.13858394 -409.21654 0 1688500 -409.21654 -409.21654 0.0042947193 0.0081808465 0.007096472 -0.0023931606 -409.21654 0 1688600 -409.21654 -409.21654 0.00064115484 0.0011311785 0.00042885263 0.00036343341 -409.21654 0 1688700 -409.21654 -409.21654 1.0485433e-07 2.9575391e-07 -4.0117417e-09 2.2820822e-08 -409.21654 0 1688730 -409.21654 -409.21654 3.1564665e-08 1.0696603e-05 -9.7564188e-06 -8.4549022e-07 -409.21654 0 Loop time of 36.2285 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 = -409.20800631 -409.216539927 -409.216539927 Force two-norm initial, final = 1.59442 1.30187e-08 Force max component initial, final = 1.46439 9.09787e-09 Final line search alpha, max atom move = 1 9.09787e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.912 | 32.912 | 32.912 | 0.0 | 90.84 Neigh | 1.3991 | 1.3991 | 1.3991 | 0.0 | 3.86 Comm | 0.44942 | 0.44942 | 0.44942 | 0.0 | 1.24 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.038948 | 0.038948 | 0.038948 | 0.0 | 0.11 Other | | 1.429 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 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 : 1688730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688730 -409.39399 -409.39399 -341.34226 347.09931 306.6577 -1677.7838 -409.39399 0 1688800 -409.4022 -409.4022 -32.459345 -20.945145 -18.647022 -57.785867 -409.4022 0 1688900 -409.40234 -409.40234 -11.840832 -19.264163 -13.62352 -2.634812 -409.40234 0 1689000 -409.40236 -409.40236 3.0710406 1.3663774 -3.7141128 11.560857 -409.40236 0 1689100 -409.40236 -409.40236 1.546374 3.443816 -0.7678867 1.9631927 -409.40236 0 1689200 -409.40236 -409.40236 -0.98212896 -0.81543555 -1.4416749 -0.68927643 -409.40236 0 1689300 -409.40236 -409.40236 -0.54198996 0.32592043 -0.28827424 -1.6636161 -409.40236 0 1689400 -409.40236 -409.40236 -0.050120016 -0.072146857 -0.067046732 -0.01116646 -409.40236 0 1689500 -409.40236 -409.40236 -0.00030520459 0.0052431018 -0.0059401414 -0.00021857416 -409.40236 0 1689600 -409.40236 -409.40236 -7.5585653e-06 -0.00024383008 0.00025044473 -2.9290344e-05 -409.40236 0 1689669 -409.40236 -409.40236 -1.2679696e-10 -1.4260995e-07 -6.3325766e-07 7.7548722e-07 -409.40236 0 Loop time of 45.3944 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 = -409.39398882 -409.402362508 -409.402362508 Force two-norm initial, final = 1.55068 2.11185e-09 Force max component initial, final = 1.42737 6.59908e-10 Final line search alpha, max atom move = 1 6.59908e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.217 | 40.217 | 40.217 | 0.0 | 88.60 Neigh | 2.5757 | 2.5757 | 2.5757 | 0.0 | 5.67 Comm | 1.0394 | 1.0394 | 1.0394 | 0.0 | 2.29 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.00 Modify | 0.0025022 | 0.0025022 | 0.0025022 | 0.0 | 0.01 Other | | 1.559 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 226 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 : 1689669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689669 -409.56993 -409.56993 -320.41615 223.17648 376.85164 -1561.2766 -409.56993 0 1689700 -409.57642 -409.57642 -49.601532 -89.177556 -11.036759 -48.590281 -409.57642 0 1689800 -409.57736 -409.57736 -6.0764759 17.573939 -33.550383 -2.2529833 -409.57736 0 1689900 -409.57737 -409.57737 -0.61740831 2.1767427 1.0913875 -5.1203551 -409.57737 0 1690000 -409.57737 -409.57737 2.2898456 1.101766 1.6611422 4.1066287 -409.57737 0 1690100 -409.57737 -409.57737 0.026629575 -0.37948388 0.45296218 0.006410428 -409.57737 0 1690200 -409.57737 -409.57737 -0.013134449 -0.014704846 0.0093020877 -0.034000588 -409.57737 0 1690300 -409.57737 -409.57737 0.0027619972 -0.0009057701 0.0056848958 0.0035068658 -409.57737 0 1690400 -409.57737 -409.57737 -1.8738646e-05 1.1502546e-05 1.5603852e-05 -8.3322335e-05 -409.57737 0 Loop time of 34.5169 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 = -409.569931043 -409.57737242 -409.57737242 Force two-norm initial, final = 1.44518 8.28222e-08 Force max component initial, final = 1.32784 7.08829e-08 Final line search alpha, max atom move = 1 7.08829e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.442 | 31.442 | 31.442 | 0.0 | 91.09 Neigh | 1.3785 | 1.3785 | 1.3785 | 0.0 | 3.99 Comm | 0.48109 | 0.48109 | 0.48109 | 0.0 | 1.39 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.06 Other | | 1.193 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690400 -409.72598 -409.72598 -280.49304 64.231622 450.88809 -1356.5988 -409.72598 0 1690500 -409.73177 -409.73177 4.8863468 2.293047 1.7760141 10.589979 -409.73177 0 1690600 -409.73179 -409.73179 -2.4069047 -2.4270625 -1.2175874 -3.5760643 -409.73179 0 1690700 -409.73179 -409.73179 1.2912598 1.1367718 0.57988582 2.1571218 -409.73179 0 1690800 -409.73179 -409.73179 0.031026232 0.062913009 0.4095732 -0.37940751 -409.73179 0 1690900 -409.73179 -409.73179 -0.0135073 -0.016143102 -0.021933785 -0.0024450139 -409.73179 0 1691000 -409.73179 -409.73179 -0.0012330044 -0.0012212175 -0.0012876812 -0.0011901145 -409.73179 0 1691100 -409.73179 -409.73179 -7.0436223e-05 -7.9879471e-05 -3.2973725e-05 -9.8455472e-05 -409.73179 0 1691200 -409.73179 -409.73179 2.6652033e-08 4.3481156e-08 6.7436478e-08 -3.0961535e-08 -409.73179 0 1691300 -409.73179 -409.73179 5.4983726e-08 7.5391799e-08 3.7817288e-08 5.1742092e-08 -409.73179 0 1691338 -409.73179 -409.73179 -4.1850172e-09 8.0411763e-09 8.4615248e-09 -2.9057753e-08 -409.73179 0 Loop time of 43.3168 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 = -409.725983441 -409.731793395 -409.731793395 Force two-norm initial, final = 1.27487 2.80614e-11 Force max component initial, final = 1.15345 2.47125e-11 Final line search alpha, max atom move = 1 2.47125e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.218 | 40.218 | 40.218 | 0.0 | 92.85 Neigh | 0.81766 | 0.81766 | 0.81766 | 0.0 | 1.89 Comm | 0.72833 | 0.72833 | 0.72833 | 0.0 | 1.68 Output | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.09 Modify | 0.0024624 | 0.0024624 | 0.0024624 | 0.0 | 0.01 Other | | 1.513 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1691338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691338 -409.85282 -409.85282 -233.86067 -131.94841 524.99363 -1094.6272 -409.85282 0 1691400 -409.85647 -409.85647 40.349035 17.030875 52.329947 51.686281 -409.85647 0 1691500 -409.85669 -409.85669 -13.831614 -6.1164882 3.5888831 -38.967237 -409.85669 0 1691600 -409.85669 -409.85669 1.5884479 1.1643266 2.7759233 0.82509374 -409.85669 0 1691700 -409.85669 -409.85669 -0.21327665 0.30890363 -0.54806075 -0.40067284 -409.85669 0 1691800 -409.85669 -409.85669 -0.01000575 -0.0095488167 -0.0087005465 -0.011767888 -409.85669 0 1691900 -409.85669 -409.85669 0.0020075331 0.0022181845 0.0015820273 0.0022223876 -409.85669 0 1692000 -409.85669 -409.85669 -5.3078672e-06 -8.2740027e-06 -1.1961402e-09 -7.6484029e-06 -409.85669 0 1692100 -409.85669 -409.85669 -1.5864829e-06 -4.6297836e-06 -2.6914503e-06 2.5617853e-06 -409.85669 0 1692193 -409.85669 -409.85669 9.6268812e-08 1.2059535e-07 1.0786403e-07 6.034705e-08 -409.85669 0 Loop time of 39.9021 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 = -409.852821427 -409.856694918 -409.856694918 Force two-norm initial, final = 1.08298 1.49271e-10 Force max component initial, final = 0.930493 1.02496e-10 Final line search alpha, max atom move = 1 1.02496e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 92.04 Neigh | 1.1736 | 1.1736 | 1.1736 | 0.0 | 2.94 Comm | 0.50424 | 0.50424 | 0.50424 | 0.0 | 1.26 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0023441 | 0.0023441 | 0.0023441 | 0.0 | 0.01 Other | | 1.494 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 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 : 1692193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692193 -409.9436 -409.9436 -162.72571 -314.6986 593.34571 -766.82424 -409.9436 0 1692200 -409.94494 -409.94494 55.540647 138.71808 29.185118 -1.2812564 -409.94494 0 1692300 -409.94563 -409.94563 -38.620844 -78.725263 3.9804329 -41.117701 -409.94563 0 1692400 -409.94564 -409.94564 -1.8872971 -2.1141039 -4.3742745 0.82648715 -409.94564 0 1692500 -409.94564 -409.94564 -0.46424921 -2.3767697 1.5039531 -0.51993107 -409.94564 0 1692600 -409.94564 -409.94564 -0.15553015 -0.58964881 -0.28550441 0.40856278 -409.94564 0 1692700 -409.94564 -409.94564 -0.00061638535 0.0055964406 0.0046533985 -0.012098995 -409.94564 0 1692800 -409.94564 -409.94564 0.0024032357 0.00090841874 0.003311113 0.0029901754 -409.94564 0 1692900 -409.94564 -409.94564 9.3512498e-06 9.2488355e-06 9.1066764e-06 9.6982376e-06 -409.94564 0 1693000 -409.94564 -409.94564 6.013787e-08 2.1056565e-08 -7.0740079e-08 2.3009712e-07 -409.94564 0 1693100 -409.94564 -409.94564 -5.2373454e-10 1.5714171e-10 1.360746e-09 -3.0890914e-09 -409.94564 0 1693175 -409.94564 -409.94564 7.8626681e-10 2.2231704e-10 4.9534902e-10 1.6411344e-09 -409.94564 0 Loop time of 45.2408 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 = -409.943604897 -409.945644061 -409.945644061 Force two-norm initial, final = 0.894121 3.16682e-12 Force max component initial, final = 0.651722 1.39502e-12 Final line search alpha, max atom move = 1 1.39502e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.213 | 42.213 | 42.213 | 0.0 | 93.31 Neigh | 0.74321 | 0.74321 | 0.74321 | 0.0 | 1.64 Comm | 0.5503 | 0.5503 | 0.5503 | 0.0 | 1.22 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.023197 | 0.023197 | 0.023197 | 0.0 | 0.05 Other | | 1.71 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693175 -409.99531 -409.99531 -92.702065 -487.68771 644.70571 -435.12419 -409.99531 0 1693200 -409.99604 -409.99604 3.9178801 15.960731 -38.057575 33.850485 -409.99604 0 1693300 -409.9961 -409.9961 7.7242499 2.512957 9.9873921 10.6724 -409.9961 0 1693400 -409.9961 -409.9961 -0.30814484 0.20565699 -4.9316508 3.8015593 -409.9961 0 1693500 -409.99611 -409.99611 -0.3819415 1.1834351 -1.9878102 -0.3414494 -409.99611 0 1693600 -409.99611 -409.99611 0.033311158 0.06968626 0.13434688 -0.10409966 -409.99611 0 1693700 -409.99611 -409.99611 -0.004136128 0.028632516 0.10648192 -0.14752282 -409.99611 0 1693800 -409.99611 -409.99611 -0.001674378 0.007659038 -0.00037176984 -0.012310402 -409.99611 0 1693900 -409.99611 -409.99611 0.000427635 -0.0083760869 0.0026246485 0.0070343434 -409.99611 0 1693996 -409.99611 -409.99611 -3.204227e-05 -7.2260415e-05 -4.7450656e-06 -1.9121329e-05 -409.99611 0 Loop time of 38.1421 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 = -409.995310937 -409.996105669 -409.996105669 Force two-norm initial, final = 0.790533 6.38224e-08 Force max component initial, final = 0.547866 6.1418e-08 Final line search alpha, max atom move = 1 6.1418e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.114 | 35.114 | 35.114 | 0.0 | 92.06 Neigh | 0.92974 | 0.92974 | 0.92974 | 0.0 | 2.44 Comm | 0.54366 | 0.54366 | 0.54366 | 0.0 | 1.43 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0023441 | 0.0023441 | 0.0023441 | 0.0 | 0.01 Other | | 1.552 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1693996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693996 -410.00985 -410.00985 -27.020717 -628.83112 670.39754 -122.62857 -410.00985 0 1694000 -410.01006 -410.01006 -12.989432 -138.46627 21.319126 78.178848 -410.01006 0 1694100 -410.01011 -410.01011 1.214846 0.90084975 -0.0039892603 2.7476774 -410.01011 0 1694200 -410.01011 -410.01011 0.82780521 0.66426893 0.82561563 0.99353108 -410.01011 0 1694300 -410.01011 -410.01011 -0.36185403 -0.39983969 -0.33403662 -0.35168579 -410.01011 0 1694400 -410.01011 -410.01011 -0.0058621563 -0.18792716 0.055149326 0.11519136 -410.01011 0 1694500 -410.01011 -410.01011 -0.00020700769 0.0031224854 -3.9546845e-05 -0.0037039617 -410.01011 0 1694600 -410.01011 -410.01011 -3.039489e-07 -3.5250449e-06 -3.0460151e-06 5.6592133e-06 -410.01011 0 1694625 -410.01011 -410.01011 5.2066141e-08 7.9195709e-08 3.8443744e-08 3.8558969e-08 -410.01011 0 Loop time of 28.714 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 = -410.009845832 -410.010113919 -410.010113919 Force two-norm initial, final = 0.789091 3.45916e-10 Force max component initial, final = 0.56966 8.83724e-11 Final line search alpha, max atom move = 1 8.83724e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.014 | 27.014 | 27.014 | 0.0 | 94.08 Neigh | 0.2632 | 0.2632 | 0.2632 | 0.0 | 0.92 Comm | 0.33284 | 0.33284 | 0.33284 | 0.0 | 1.16 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.01 Other | | 1.102 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71490 ave 71490 max 71490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71490 Ave neighs/atom = 616.293 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694625 -409.99335 -409.99335 32.933216 -718.72829 669.39027 148.13767 -409.99335 0 1694700 -409.99366 -409.99366 -0.40953117 -0.092498176 -3.6705258 2.5344305 -409.99366 0 1694800 -409.99366 -409.99366 0.4479778 -1.4235124 -0.65923547 3.4266813 -409.99366 0 1694900 -409.99366 -409.99366 -0.40099483 0.017749794 -2.0319422 0.8112079 -409.99366 0 1695000 -409.99366 -409.99366 0.0065362859 0.070151065 0.072053974 -0.12259618 -409.99366 0 1695100 -409.99366 -409.99366 -0.010126338 -0.0032112301 -0.013515699 -0.013652084 -409.99366 0 1695129 -409.99366 -409.99366 -0.013672621 -0.019108065 -0.0030995974 -0.018810201 -409.99366 0 Loop time of 23.0075 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 = -409.993353298 -409.993659101 -409.993659101 Force two-norm initial, final = 0.845258 2.3067e-05 Force max component initial, final = 0.610716 1.62433e-05 Final line search alpha, max atom move = 1 1.62433e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.549 | 21.549 | 21.549 | 0.0 | 93.66 Neigh | 0.2148 | 0.2148 | 0.2148 | 0.0 | 0.93 Comm | 0.2915 | 0.2915 | 0.2915 | 0.0 | 1.27 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.01 Other | | 0.9504 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1695129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695129 -409.99954 -409.99954 -12.432631 0.89441228 16.08463 -54.276935 -409.99954 0 1695200 -409.99955 -409.99955 -2.2668144 -3.6363811 1.194396 -4.3584581 -409.99955 0 1695300 -409.99955 -409.99955 -0.20306337 -0.42683339 -0.31407815 0.13172142 -409.99955 0 1695400 -409.99955 -409.99955 0.039896869 0.039424402 0.095715312 -0.015449106 -409.99955 0 1695500 -409.99955 -409.99955 0.0036962687 0.0031986862 0.0043656485 0.0035244713 -409.99955 0 1695600 -409.99955 -409.99955 5.7257161e-07 -1.7765037e-07 7.0715502e-07 1.1882102e-06 -409.99955 0 1695700 -409.99955 -409.99955 8.758817e-09 6.7444808e-09 8.7709012e-09 1.0761069e-08 -409.99955 0 1695746 -409.99955 -409.99955 4.4943415e-09 3.3464615e-09 4.2979096e-09 5.8386533e-09 -409.99955 0 Loop time of 27.9655 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 = -409.999541082 -409.999550105 -409.999550105 Force two-norm initial, final = 0.0503494 7.1954e-12 Force max component initial, final = 0.0461212 4.96138e-12 Final line search alpha, max atom move = 1 4.96138e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.367 | 26.367 | 26.367 | 0.0 | 94.28 Neigh | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.43 Comm | 0.33787 | 0.33787 | 0.33787 | 0.0 | 1.21 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.01 Other | | 1.137 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695746 -409.96139 -409.96139 71.813306 -757.20669 642.5444 330.10221 -409.96139 0 1695800 -409.96194 -409.96194 -9.512885 -16.174394 -2.6291427 -9.7351182 -409.96194 0 1695900 -409.96196 -409.96196 -0.39918718 -1.5332713 1.9810234 -1.6453137 -409.96196 0 1696000 -409.96196 -409.96196 -0.15568044 -0.34870856 0.34817622 -0.46650898 -409.96196 0 1696100 -409.96196 -409.96196 -0.14269682 0.089045703 -0.41222721 -0.10490896 -409.96196 0 1696200 -409.96196 -409.96196 -1.8402534e-05 -0.000204191 0.00029745821 -0.00014847481 -409.96196 0 1696299 -409.96196 -409.96196 2.3355682e-07 -6.6125814e-07 1.332566e-06 2.9362605e-08 -409.96196 0 Loop time of 25.5138 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 = -409.961390771 -409.961963803 -409.961963803 Force two-norm initial, final = 0.894404 1.4056e-09 Force max component initial, final = 0.643421 1.13199e-09 Final line search alpha, max atom move = 1 1.13199e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.803 | 23.803 | 23.803 | 0.0 | 93.29 Neigh | 0.43714 | 0.43714 | 0.43714 | 0.0 | 1.71 Comm | 0.40037 | 0.40037 | 0.40037 | 0.0 | 1.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.8715 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1696299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696299 -409.91071 -409.91071 96.93043 -737.66778 584.10908 444.34999 -409.91071 0 1696300 -409.91095 -409.91095 -116.60208 -94.828953 -28.886473 -226.09083 -409.91095 0 1696400 -409.91152 -409.91152 -3.5244524 -12.223005 -2.686817 4.3364647 -409.91152 0 1696500 -409.91152 -409.91152 -1.2888281 -2.1741396 -0.049284676 -1.6430599 -409.91152 0 1696600 -409.91152 -409.91152 -1.1313236 -0.23641 -0.70573376 -2.4518271 -409.91152 0 1696700 -409.91152 -409.91152 -0.02568281 0.031693988 -0.001066561 -0.10767586 -409.91152 0 1696800 -409.91152 -409.91152 -0.0052176236 -0.0082913907 0.0029061216 -0.010267602 -409.91152 0 1696849 -409.91152 -409.91152 -0.00056668525 -0.00077444126 -0.00033156963 -0.00059404485 -409.91152 0 Loop time of 25.3413 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 = -409.910712037 -409.911520728 -409.911520728 Force two-norm initial, final = 0.893408 8.96578e-07 Force max component initial, final = 0.626851 6.58399e-07 Final line search alpha, max atom move = 1 6.58399e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.668 | 23.668 | 23.668 | 0.0 | 93.40 Neigh | 0.40021 | 0.40021 | 0.40021 | 0.0 | 1.58 Comm | 0.32247 | 0.32247 | 0.32247 | 0.0 | 1.27 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.01 Other | | 0.9486 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696849 -409.85629 -409.85629 105.71592 -664.43047 503.73567 477.84256 -409.85629 0 1696900 -409.85713 -409.85713 -8.4540012 -7.3580896 5.7065697 -23.710484 -409.85713 0 1697000 -409.85715 -409.85715 0.87055757 1.2437514 0.79109848 0.5768228 -409.85715 0 1697100 -409.85715 -409.85715 -0.1307057 -0.63652027 -0.11829955 0.36270271 -409.85715 0 1697200 -409.85715 -409.85715 -0.065302468 -0.046566888 -0.053274963 -0.096065552 -409.85715 0 1697300 -409.85715 -409.85715 -0.00045208151 0.0013530043 0.0013238146 -0.0040330634 -409.85715 0 1697335 -409.85715 -409.85715 3.0784286e-05 0.00015327071 0.00042998012 -0.00049089798 -409.85715 0 Loop time of 22.4055 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 = -409.856294746 -409.857148636 -409.857148636 Force two-norm initial, final = 0.828179 5.79841e-07 Force max component initial, final = 0.564655 4.17144e-07 Final line search alpha, max atom move = 1 4.17144e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.863 | 20.863 | 20.863 | 0.0 | 93.12 Neigh | 0.41375 | 0.41375 | 0.41375 | 0.0 | 1.85 Comm | 0.3563 | 0.3563 | 0.3563 | 0.0 | 1.59 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.01 Other | | 0.7703 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697335 -409.80578 -409.80578 98.887559 -562.60964 409.49115 449.78117 -409.80578 0 1697400 -409.80648 -409.80648 19.907152 4.7037461 41.950462 13.067249 -409.80648 0 1697500 -409.80649 -409.80649 0.45129962 0.71592561 -0.51961984 1.1575931 -409.80649 0 1697600 -409.80649 -409.80649 0.30268617 0.35715838 0.43044821 0.12045192 -409.80649 0 1697700 -409.80649 -409.80649 0.00065925609 0.0058360737 -0.0021025981 -0.0017557073 -409.80649 0 1697800 -409.80649 -409.80649 -0.0018360007 -0.00075503449 -0.0026234842 -0.0021294834 -409.80649 0 1697900 -409.80649 -409.80649 -9.9484863e-07 -1.9668379e-06 -1.8172694e-06 7.9956139e-07 -409.80649 0 1697998 -409.80649 -409.80649 3.0542939e-08 1.9466915e-08 3.231585e-08 3.9846052e-08 -409.80649 0 Loop time of 30.3382 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 = -409.805779394 -409.806491872 -409.806491872 Force two-norm initial, final = 0.715732 6.23099e-11 Force max component initial, final = 0.478161 3.38624e-11 Final line search alpha, max atom move = 1 3.38624e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.465 | 28.465 | 28.465 | 0.0 | 93.83 Neigh | 0.37241 | 0.37241 | 0.37241 | 0.0 | 1.23 Comm | 0.4599 | 0.4599 | 0.4599 | 0.0 | 1.52 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Other | | 1.039 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697998 -409.76506 -409.76506 85.548756 -420.481 304.34657 372.7807 -409.76506 0 1698000 -409.76515 -409.76515 47.288806 93.354785 40.566952 7.9446809 -409.76515 0 1698100 -409.76552 -409.76552 7.4256808 10.68148 4.0133233 7.582239 -409.76552 0 1698200 -409.76552 -409.76552 2.2781784 1.3862897 2.1998735 3.2483722 -409.76552 0 1698300 -409.76552 -409.76552 -0.15655605 -0.57896565 -0.30347503 0.41277252 -409.76552 0 1698400 -409.76552 -409.76552 0.0063270978 0.0036683546 -0.017144019 0.032456957 -409.76552 0 1698500 -409.76552 -409.76552 0.00073066526 -0.011123664 0.0084063069 0.0049093526 -409.76552 0 1698600 -409.76552 -409.76552 4.2865057e-05 0.00010945876 0.00019346715 -0.00017433074 -409.76552 0 1698615 -409.76552 -409.76552 -1.3342318e-05 0.00010849183 -0.00014346381 -5.0549751e-06 -409.76552 0 Loop time of 28.2547 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765058008 -409.765519235 -409.765519235 Force two-norm initial, final = 0.553007 1.53633e-07 Force max component initial, final = 0.357392 1.2193e-07 Final line search alpha, max atom move = 1 1.2193e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.367 | 26.367 | 26.367 | 0.0 | 93.32 Neigh | 0.38542 | 0.38542 | 0.38542 | 0.0 | 1.36 Comm | 0.42237 | 0.42237 | 0.42237 | 0.0 | 1.49 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.08 Other | | 1.057 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698615 -409.73819 -409.73819 53.824946 -269.47993 189.65043 241.30434 -409.73819 0 1698700 -409.73839 -409.73839 0.16086159 -0.26229721 0.29787739 0.44700459 -409.73839 0 1698800 -409.73839 -409.73839 -0.28519076 -0.4353103 0.33014455 -0.75040652 -409.73839 0 1698900 -409.73839 -409.73839 0.11305893 0.26861028 0.061906334 0.0086601639 -409.73839 0 1699000 -409.73839 -409.73839 0.00026794537 0.015225006 -0.0081193428 -0.0063018266 -409.73839 0 1699100 -409.73839 -409.73839 8.7593327e-06 -6.6803414e-06 2.4375881e-05 8.5824588e-06 -409.73839 0 1699200 -409.73839 -409.73839 2.464542e-08 -9.8085001e-09 4.4768935e-08 3.8975824e-08 -409.73839 0 1699300 -409.73839 -409.73839 2.5331345e-08 2.4512281e-08 1.4935837e-08 3.6545917e-08 -409.73839 0 1699314 -409.73839 -409.73839 8.8189752e-09 1.0510252e-08 1.2351489e-08 3.595184e-09 -409.73839 0 Loop time of 31.8579 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 = -409.738191359 -409.73839098 -409.73839098 Force two-norm initial, final = 0.353948 3.08444e-11 Force max component initial, final = 0.229062 1.04985e-11 Final line search alpha, max atom move = 1 1.04985e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.974 | 29.974 | 29.974 | 0.0 | 94.09 Neigh | 0.21483 | 0.21483 | 0.21483 | 0.0 | 0.67 Comm | 0.40889 | 0.40889 | 0.40889 | 0.0 | 1.28 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.01 Other | | 1.257 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699314 -409.72763 -409.72763 23.846919 -102.10245 72.309407 101.3338 -409.72763 0 1699400 -409.72766 -409.72766 0.81121567 4.3708693 -0.28755262 -1.6496697 -409.72766 0 1699500 -409.72766 -409.72766 0.60049505 1.4432426 0.19852097 0.15972156 -409.72766 0 1699600 -409.72766 -409.72766 0.17668251 -0.50458245 0.39408951 0.64054047 -409.72766 0 1699700 -409.72766 -409.72766 0.0013765021 0.14680409 -0.2037822 0.061107612 -409.72766 0 1699800 -409.72766 -409.72766 -0.00017592277 0.0012251409 -0.00031036288 -0.0014425463 -409.72766 0 1699900 -409.72766 -409.72766 -9.6626578e-07 1.3812682e-05 -2.6843818e-05 1.0132339e-05 -409.72766 0 1699919 -409.72766 -409.72766 1.2784904e-07 9.009071e-08 5.5619912e-08 2.3783651e-07 -409.72766 0 Loop time of 27.4808 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 = -409.727626458 -409.727663641 -409.727663641 Force two-norm initial, final = 0.139993 5.99267e-10 Force max component initial, final = 0.0867922 2.0217e-10 Final line search alpha, max atom move = 1 2.0217e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.068 | 26.068 | 26.068 | 0.0 | 94.86 Neigh | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.43 Comm | 0.33285 | 0.33285 | 0.33285 | 0.0 | 1.21 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.08 Other | | 0.9397 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699919 -409.7343 -409.7343 -17.996672 61.809278 -50.182469 -65.616827 -409.7343 0 1700000 -409.73432 -409.73432 -0.44582397 -2.7535056 2.3621754 -0.94614176 -409.73432 0 1700100 -409.73432 -409.73432 -0.99598315 -1.9195638 -1.033972 -0.034413665 -409.73432 0 1700200 -409.73432 -409.73432 -0.03175788 -0.81029806 0.3357172 0.37930723 -409.73432 0 1700300 -409.73432 -409.73432 0.11579812 0.082015752 0.15404396 0.11133463 -409.73432 0 1700400 -409.73432 -409.73432 -9.6222238e-05 -0.0047940286 0.00041857193 0.0040867899 -409.73432 0 1700500 -409.73432 -409.73432 -1.2025353e-05 -1.6473508e-05 -5.9963156e-06 -1.3606236e-05 -409.73432 0 1700600 -409.73432 -409.73432 1.3693111e-08 1.4673488e-07 -5.1514397e-08 -5.414115e-08 -409.73432 0 1700678 -409.73432 -409.73432 -2.9447975e-09 -1.1146948e-08 3.5594036e-09 -1.2468481e-09 -409.73432 0 Loop time of 34.4955 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734303346 -409.734322181 -409.734322181 Force two-norm initial, final = 0.0901751 1.17215e-11 Force max component initial, final = 0.0557786 9.47523e-12 Final line search alpha, max atom move = 1 9.47523e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.585 | 32.585 | 32.585 | 0.0 | 94.46 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.34 Comm | 0.59778 | 0.59778 | 0.59778 | 0.0 | 1.73 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 0.01 Other | | 1.192 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700678 -409.75759 -409.75759 -44.203332 232.52967 -161.12548 -204.01419 -409.75759 0 1700700 -409.75773 -409.75773 0.61127683 -11.415989 0.33051562 12.919304 -409.75773 0 1700800 -409.75774 -409.75774 -1.3589346 -2.5444425 3.2438725 -4.7762337 -409.75774 0 1700900 -409.75774 -409.75774 -0.70279511 -0.34313726 0.27980363 -2.0450517 -409.75774 0 1701000 -409.75774 -409.75774 -0.15411198 -0.25521083 0.48367425 -0.69079936 -409.75774 0 1701100 -409.75774 -409.75774 0.03412154 0.0053727338 -0.071993185 0.16898507 -409.75774 0 1701158 -409.75774 -409.75774 0.00084600678 0.00053986114 0.0010138791 0.00098428012 -409.75774 0 Loop time of 22.9505 on 1 procs for 480 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 = -409.757591866 -409.757740615 -409.757740615 Force two-norm initial, final = 0.302377 1.52524e-06 Force max component initial, final = 0.197663 8.61886e-07 Final line search alpha, max atom move = 1 8.61886e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 93.85 Neigh | 0.31269 | 0.31269 | 0.31269 | 0.0 | 1.36 Comm | 0.26667 | 0.26667 | 0.26667 | 0.0 | 1.16 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.01 Other | | 0.8302 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 1701158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701158 -409.79533 -409.79533 -75.478851 382.34828 -271.38481 -337.40002 -409.79533 0 1701200 -409.7957 -409.7957 -13.770225 -56.850999 -3.7923363 19.332659 -409.7957 0 1701300 -409.79572 -409.79572 0.12535673 0.06460702 0.4279585 -0.11649533 -409.79572 0 1701400 -409.79572 -409.79572 -0.17723259 -0.13817646 -0.43508217 0.041560872 -409.79572 0 1701500 -409.79572 -409.79572 -0.0045354619 0.00011508973 0.0080697493 -0.021791225 -409.79572 0 1701600 -409.79572 -409.79572 -3.5638884e-07 -2.9866564e-06 -2.7657065e-07 2.1940605e-06 -409.79572 0 1701676 -409.79572 -409.79572 6.207284e-08 -8.4141706e-08 7.0786405e-08 1.9957382e-07 -409.79572 0 Loop time of 25.522 on 1 procs for 518 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 = -409.795327343 -409.795716412 -409.795716412 Force two-norm initial, final = 0.500064 1.97843e-10 Force max component initial, final = 0.325006 1.69653e-10 Final line search alpha, max atom move = 1 1.69653e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 93.68 Neigh | 0.4025 | 0.4025 | 0.4025 | 0.0 | 1.58 Comm | 0.30397 | 0.30397 | 0.30397 | 0.0 | 1.19 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.01 Other | | 0.9056 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 1701676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701676 -409.84379 -409.84379 -88.965068 524.85616 -375.33874 -416.41263 -409.84379 0 1701700 -409.84437 -409.84437 -4.2135945 7.4011158 -2.3744894 -17.66741 -409.84437 0 1701800 -409.84443 -409.84443 -0.84967509 -2.218083 0.82442361 -1.1553658 -409.84443 0 1701900 -409.84443 -409.84443 -1.7236392 -0.25379049 -2.2829698 -2.6341574 -409.84443 0 1702000 -409.84443 -409.84443 0.52636622 0.65430564 -0.23026689 1.1550599 -409.84443 0 1702100 -409.84443 -409.84443 -0.00022258438 -0.0060491691 0.02090808 -0.015526664 -409.84443 0 1702200 -409.84443 -409.84443 -9.2892606e-05 0.00052440067 -6.462126e-05 -0.00073845723 -409.84443 0 1702300 -409.84443 -409.84443 -6.4098497e-07 -3.5507517e-06 -1.0457876e-06 2.6735844e-06 -409.84443 0 1702400 -409.84443 -409.84443 3.7644775e-08 4.2600679e-08 3.3070902e-08 3.7262743e-08 -409.84443 0 1702402 -409.84443 -409.84443 -8.3615899e-08 -2.7995777e-07 -3.1531962e-08 6.0642032e-08 -409.84443 0 Loop time of 35.7129 on 1 procs for 726 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 = -409.843785284 -409.844427187 -409.844427187 Force two-norm initial, final = 0.66374 2.48469e-10 Force max component initial, final = 0.446115 2.37879e-10 Final line search alpha, max atom move = 1 2.37879e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.518 | 33.518 | 33.518 | 0.0 | 93.85 Neigh | 0.57347 | 0.57347 | 0.57347 | 0.0 | 1.61 Comm | 0.4351 | 0.4351 | 0.4351 | 0.0 | 1.22 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.01 Other | | 1.184 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71542 ave 71542 max 71542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71542 Ave neighs/atom = 616.741 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 : 1702402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702402 -409.89748 -409.89748 -96.642904 635.1432 -467.7403 -457.33162 -409.89748 0 1702500 -409.89829 -409.89829 -6.9055767 -17.50804 -5.6163474 2.4076578 -409.89829 0 1702600 -409.89829 -409.89829 -2.1539955 -2.6636795 -1.3176289 -2.4806782 -409.89829 0 1702700 -409.89829 -409.89829 -0.0090594308 0.015101386 -0.061089984 0.018810306 -409.89829 0 1702771 -409.89829 -409.89829 0.0017333474 -0.0042294261 0.0016945126 0.0077349557 -409.89829 0 Loop time of 18.3874 on 1 procs for 369 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 = -409.897478109 -409.898287483 -409.898287483 Force two-norm initial, final = 0.786185 2.30304e-05 Force max component initial, final = 0.539819 6.57466e-06 Final line search alpha, max atom move = 1 6.57466e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.782 | 16.782 | 16.782 | 0.0 | 91.27 Neigh | 0.52245 | 0.52245 | 0.52245 | 0.0 | 2.84 Comm | 0.2583 | 0.2583 | 0.2583 | 0.0 | 1.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.8233 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 1702771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702771 -409.94925 -409.94925 -95.023115 713.29166 -556.2616 -442.09941 -409.94925 0 1702800 -409.95 -409.95 13.788956 -6.7155587 35.037165 13.045262 -409.95 0 1702900 -409.95006 -409.95006 -0.52571487 -0.91655284 -0.80764299 0.14705122 -409.95006 0 1703000 -409.95006 -409.95006 -0.074589946 0.0025228944 0.023823896 -0.25011663 -409.95006 0 1703100 -409.95006 -409.95006 -0.36832332 -0.21893559 -0.25481784 -0.63121653 -409.95006 0 1703200 -409.95006 -409.95006 -0.12878086 -0.06819863 -0.010000405 -0.30814354 -409.95006 0 1703300 -409.95006 -409.95006 -0.00079360102 -0.00069704571 -0.00087924599 -0.00080451135 -409.95006 0 1703400 -409.95006 -409.95006 -4.5784762e-06 -2.8879107e-06 -4.3639339e-06 -6.483584e-06 -409.95006 0 1703443 -409.95006 -409.95006 -7.9660149e-07 -2.42661e-06 -1.1191564e-06 1.155962e-06 -409.95006 0 Loop time of 33.22 on 1 procs for 672 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 = -409.949245911 -409.95005914 -409.95005914 Force two-norm initial, final = 0.865069 3.28055e-09 Force max component initial, final = 0.606194 2.06134e-09 Final line search alpha, max atom move = 1 2.06134e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.803 | 30.803 | 30.803 | 0.0 | 92.72 Neigh | 0.69754 | 0.69754 | 0.69754 | 0.0 | 2.10 Comm | 0.54152 | 0.54152 | 0.54152 | 0.0 | 1.63 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.01 Other | | 1.175 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703443 -409.99042 -409.99042 -77.360584 738.33155 -622.28723 -348.12607 -409.99042 0 1703500 -409.99102 -409.99102 4.0493588 -24.108696 -12.853274 49.110046 -409.99102 0 1703600 -409.99104 -409.99104 -2.3312996 -3.1646955 -4.0200737 0.19087025 -409.99104 0 1703700 -409.99104 -409.99104 -0.0087774978 -0.09862408 0.0715354 0.00075618673 -409.99104 0 1703800 -409.99104 -409.99104 -0.002835356 -0.12099227 0.15281793 -0.040331734 -409.99104 0 1703900 -409.99104 -409.99104 0.0092192638 0.0080109362 0.0086494632 0.010997392 -409.99104 0 1704000 -409.99104 -409.99104 0.00020432032 0.00035723199 0.00031000923 -5.4280262e-05 -409.99104 0 1704089 -409.99104 -409.99104 5.9399323e-08 1.0588611e-06 -7.4102499e-07 -1.3963817e-07 -409.99104 0 Loop time of 31.8746 on 1 procs for 646 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 = -409.990416589 -409.991036458 -409.991036458 Force two-norm initial, final = 0.878155 2.02403e-09 Force max component initial, final = 0.62743 8.99398e-10 Final line search alpha, max atom move = 1 8.99398e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.588 | 29.588 | 29.588 | 0.0 | 92.83 Neigh | 0.61704 | 0.61704 | 0.61704 | 0.0 | 1.94 Comm | 0.47603 | 0.47603 | 0.47603 | 0.0 | 1.49 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.191 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 1704089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704089 -410.01163 -410.01163 -36.7872 724.15587 -661.30758 -173.20988 -410.01163 0 1704100 -410.01194 -410.01194 -6.907088 -6.2769655 -15.90013 1.4558312 -410.01194 0 1704200 -410.01197 -410.01197 0.32880844 2.7457022 -6.25041 4.4911332 -410.01197 0 1704300 -410.01197 -410.01197 1.9535396 2.7280886 2.3945101 0.73802019 -410.01197 0 1704400 -410.01197 -410.01197 -0.45928482 -1.6578239 0.67885112 -0.39888166 -410.01197 0 1704500 -410.01197 -410.01197 0.01555233 0.010961986 0.011018362 0.024676641 -410.01197 0 1704600 -410.01197 -410.01197 0.0017325602 0.0045906569 0.0038959979 -0.0032889744 -410.01197 0 1704689 -410.01197 -410.01197 -0.00014861712 -0.00011962415 -2.8198938e-05 -0.00029802826 -410.01197 0 Loop time of 27.8874 on 1 procs for 600 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 = -410.011628934 -410.011968923 -410.011968923 Force two-norm initial, final = 0.847964 2.77561e-07 Force max component initial, final = 0.615347 2.53257e-07 Final line search alpha, max atom move = 1 2.53257e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 93.21 Neigh | 0.37124 | 0.37124 | 0.37124 | 0.0 | 1.33 Comm | 0.25474 | 0.25474 | 0.25474 | 0.0 | 0.91 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.01 Other | | 1.267 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704689 -410.00382 -410.00382 15.006704 654.26262 -677.69197 68.449463 -410.00382 0 1704700 -410.00406 -410.00406 -5.21191 3.0886011 1.2459435 -19.970274 -410.00406 0 1704800 -410.00407 -410.00407 -0.55985329 -0.36201365 -0.67114448 -0.64640175 -410.00407 0 1704900 -410.00407 -410.00407 0.052162986 1.1483672 0.027365177 -1.0192434 -410.00407 0 1705000 -410.00407 -410.00407 -0.71276948 -0.3933199 -1.5035032 -0.24148538 -410.00407 0 1705100 -410.00407 -410.00407 0.019459449 0.016769621 0.012857085 0.028751642 -410.00407 0 1705123 -410.00407 -410.00407 -0.0074045555 -0.034031202 0.023198468 -0.011380933 -410.00407 0 Loop time of 19.7665 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 = -410.003822066 -410.00406702 -410.00406702 Force two-norm initial, final = 0.803138 4.08899e-05 Force max component initial, final = 0.575849 2.89069e-05 Final line search alpha, max atom move = 1 2.89069e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.627 | 18.627 | 18.627 | 0.0 | 94.24 Neigh | 0.097313 | 0.097313 | 0.097313 | 0.0 | 0.49 Comm | 0.30244 | 0.30244 | 0.30244 | 0.0 | 1.53 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.01 Other | | 0.7382 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705123 -409.96004 -409.96004 84.336958 535.61196 -667.2597 384.65861 -409.96004 0 1705200 -409.9607 -409.9607 -6.9726048 -12.578142 5.2614944 -13.601167 -409.9607 0 1705300 -409.9607 -409.9607 1.3008714 0.8299182 1.5059324 1.5667637 -409.9607 0 1705400 -409.9607 -409.9607 0.31429789 0.29580856 0.20813649 0.4389486 -409.9607 0 1705500 -409.9607 -409.9607 -0.00022318844 -0.0039261248 0.0075133724 -0.0042568129 -409.9607 0 1705600 -409.9607 -409.9607 1.0854256e-05 5.0873501e-05 -2.1494812e-05 3.184079e-06 -409.9607 0 1705684 -409.9607 -409.9607 3.2281631e-07 3.4123517e-07 4.0424616e-07 2.229676e-07 -409.9607 0 Loop time of 26.0149 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 = -409.960038042 -409.960700506 -409.960700506 Force two-norm initial, final = 0.805273 4.89926e-10 Force max component initial, final = 0.566991 3.43644e-10 Final line search alpha, max atom move = 1 3.43644e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.394 | 24.394 | 24.394 | 0.0 | 93.77 Neigh | 0.39402 | 0.39402 | 0.39402 | 0.0 | 1.51 Comm | 0.27568 | 0.27568 | 0.27568 | 0.0 | 1.06 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.01 Other | | 0.9491 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71518 ave 71518 max 71518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71518 Ave neighs/atom = 616.534 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 : 1705684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705684 -409.87716 -409.87716 156.68743 365.52625 -627.70638 732.24242 -409.87716 0 1705700 -409.87867 -409.87867 48.284044 -68.694022 124.46714 89.079016 -409.87867 0 1705800 -409.87897 -409.87897 3.0765156 1.8384711 -1.1407867 8.5318625 -409.87897 0 1705900 -409.87898 -409.87898 0.090421165 -1.3562429 1.2218162 0.40569022 -409.87898 0 1706000 -409.87898 -409.87898 0.077293692 -0.66878572 -0.30595439 1.2066212 -409.87898 0 1706100 -409.87898 -409.87898 -0.021946902 -0.011791053 -0.034788818 -0.019260835 -409.87898 0 1706200 -409.87898 -409.87898 -8.8006701e-05 0.00049600347 0.0012238003 -0.0019838238 -409.87898 0 1706300 -409.87898 -409.87898 1.2252052e-06 5.0336624e-07 3.3254657e-06 -1.5321635e-07 -409.87898 0 1706400 -409.87898 -409.87898 1.1456401e-08 -2.7163646e-09 2.0934933e-08 1.6150634e-08 -409.87898 0 1706500 -409.87898 -409.87898 4.4118232e-08 1.2497002e-08 3.4408304e-08 8.5449389e-08 -409.87898 0 1706528 -409.87898 -409.87898 1.446089e-09 3.1427145e-09 -1.5935456e-09 2.7890981e-09 -409.87898 0 Loop time of 39.0936 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877161362 -409.878977673 -409.878977673 Force two-norm initial, final = 0.901915 5.77203e-12 Force max component initial, final = 0.622246 2.67047e-12 Final line search alpha, max atom move = 1 2.67047e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.27 | 36.27 | 36.27 | 0.0 | 92.78 Neigh | 0.62535 | 0.62535 | 0.62535 | 0.0 | 1.60 Comm | 0.54466 | 0.54466 | 0.54466 | 0.0 | 1.39 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.019867 | 0.019867 | 0.019867 | 0.0 | 0.05 Other | | 1.633 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706528 -409.75682 -409.75682 227.91074 175.13587 -572.94337 1081.5397 -409.75682 0 1706600 -409.76042 -409.76042 -6.6465303 14.931681 10.492753 -45.364025 -409.76042 0 1706700 -409.76047 -409.76047 -1.9680062 4.9370381 -4.585745 -6.2553117 -409.76047 0 1706800 -409.76047 -409.76047 -0.25434368 0.10255546 -0.31015604 -0.55543047 -409.76047 0 1706900 -409.76047 -409.76047 0.084672435 0.063536777 0.072124395 0.11835613 -409.76047 0 1707000 -409.76047 -409.76047 -0.0083455282 -0.085042914 0.11124334 -0.05123701 -409.76047 0 1707100 -409.76047 -409.76047 -0.0031349167 -0.017047447 0.035491925 -0.027849228 -409.76047 0 1707200 -409.76047 -409.76047 -0.00031238358 -0.0028042812 0.0024161556 -0.00054902521 -409.76047 0 1707251 -409.76047 -409.76047 -0.00013356964 -0.0042615842 0.0038372271 2.3648227e-05 -409.76047 0 Loop time of 33.4367 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 = -409.756824406 -409.76046849 -409.76046849 Force two-norm initial, final = 1.09577 4.9111e-06 Force max component initial, final = 0.919177 3.62227e-06 Final line search alpha, max atom move = 1 3.62227e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 93.05 Neigh | 0.57569 | 0.57569 | 0.57569 | 0.0 | 1.72 Comm | 0.50686 | 0.50686 | 0.50686 | 0.0 | 1.52 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.022544 | 0.022544 | 0.022544 | 0.0 | 0.07 Other | | 1.217 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707251 -409.60518 -409.60518 288.3687 -24.175653 -504.02545 1393.3072 -409.60518 0 1707300 -409.61068 -409.61068 -12.365906 -4.5984284 -48.847541 16.348251 -409.61068 0 1707400 -409.61093 -409.61093 -2.703345 -6.7535538 6.0506819 -7.4071632 -409.61093 0 1707500 -409.61093 -409.61093 1.0457554 1.8862084 0.74896817 0.50208965 -409.61093 0 1707600 -409.61093 -409.61093 0.04300187 0.085632046 0.013840511 0.029533054 -409.61093 0 1707700 -409.61093 -409.61093 0.010693425 0.0049556205 0.0089713852 0.018153269 -409.61093 0 1707800 -409.61093 -409.61093 -0.00028395469 0.00048345309 -0.00084360396 -0.00049171319 -409.61093 0 1707828 -409.61093 -409.61093 0.00021387733 0.000519663 -0.00010332989 0.00022529888 -409.61093 0 Loop time of 27.2783 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 = -409.605178141 -409.610930952 -409.610930952 Force two-norm initial, final = 1.32057 7.50984e-07 Force max component initial, final = 1.18434 4.41852e-07 Final line search alpha, max atom move = 1 4.41852e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.758 | 24.758 | 24.758 | 0.0 | 90.76 Neigh | 0.89205 | 0.89205 | 0.89205 | 0.0 | 3.27 Comm | 0.34798 | 0.34798 | 0.34798 | 0.0 | 1.28 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.01 Other | | 1.278 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1707828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707828 -409.43123 -409.43123 335.4399 -203.29799 -430.27878 1639.8965 -409.43123 0 1707900 -409.43873 -409.43873 -19.547185 -23.067149 -1.3336959 -34.240709 -409.43873 0 1708000 -409.43886 -409.43886 8.0714179 15.031916 -1.6369711 10.819309 -409.43886 0 1708100 -409.43887 -409.43887 0.28593313 1.6246582 -0.21814781 -0.54871104 -409.43887 0 1708200 -409.43887 -409.43887 -0.016130004 -0.021716005 -0.012321403 -0.014352603 -409.43887 0 1708300 -409.43887 -409.43887 0.0014156485 0.0015250572 0.0012981677 0.0014237205 -409.43887 0 1708400 -409.43887 -409.43887 -1.1411788e-06 -4.1521541e-06 3.300138e-06 -2.5715204e-06 -409.43887 0 1708500 -409.43887 -409.43887 -9.6689406e-08 -7.2398431e-07 3.2056037e-07 1.1335572e-07 -409.43887 0 1708600 -409.43887 -409.43887 1.2609134e-08 -3.448414e-08 -3.7642762e-08 1.099543e-07 -409.43887 0 1708609 -409.43887 -409.43887 -5.1844307e-08 -7.2908602e-08 -3.3795181e-08 -4.8829136e-08 -409.43887 0 Loop time of 36.5201 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 = -409.431234381 -409.438866431 -409.438866431 Force two-norm initial, final = 1.52332 8.25251e-11 Force max component initial, final = 1.39426 6.20137e-11 Final line search alpha, max atom move = 1 6.20137e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.298 | 33.298 | 33.298 | 0.0 | 91.18 Neigh | 1.1944 | 1.1944 | 1.1944 | 0.0 | 3.27 Comm | 0.59774 | 0.59774 | 0.59774 | 0.0 | 1.64 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.022353 | 0.022353 | 0.022353 | 0.0 | 0.06 Other | | 1.407 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 91 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 : 1708609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708609 -409.24523 -409.24523 367.95992 -349.22092 -347.29709 1800.3978 -409.24523 0 1708700 -409.25401 -409.25401 -18.450175 -21.985067 -14.484427 -18.881031 -409.25401 0 1708800 -409.25406 -409.25406 -6.5877075 -9.6239875 -2.1129305 -8.0262045 -409.25406 0 1708900 -409.25406 -409.25406 0.634759 0.83876683 0.36526865 0.7002415 -409.25406 0 1709000 -409.25406 -409.25406 -0.1205355 0.092086425 -0.41049572 -0.043197212 -409.25406 0 1709096 -409.25406 -409.25406 -0.0025126637 0.004517861 0.006276999 -0.018332851 -409.25406 0 Loop time of 23.3207 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 = -409.245226786 -409.254063028 -409.254063028 Force two-norm initial, final = 1.66445 1.91069e-05 Force max component initial, final = 1.53113 1.5587e-05 Final line search alpha, max atom move = 1 1.5587e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.015 | 21.015 | 21.015 | 0.0 | 90.11 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 4.53 Comm | 0.52283 | 0.52283 | 0.52283 | 0.0 | 2.24 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.01 Other | | 0.7239 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 1709096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709096 -409.05679 -409.05679 380.3376 -451.97703 -275.52457 1868.5144 -409.05679 0 1709100 -409.0628 -409.0628 308.61777 593.87096 -156.61457 488.59693 -409.0628 0 1709200 -409.06593 -409.06593 23.182545 51.910986 24.574253 -6.937603 -409.06593 0 1709300 -409.06598 -409.06598 -2.7670789 -3.3717932 -3.8597694 -1.0696742 -409.06598 0 1709400 -409.06598 -409.06598 -0.97740035 -1.4522926 -0.1804 -1.2995084 -409.06598 0 1709500 -409.06598 -409.06598 -0.084909312 -0.18725264 -0.14449221 0.077016913 -409.06598 0 1709600 -409.06598 -409.06598 0.014965078 0.0083444264 0.022557769 0.01399304 -409.06598 0 1709700 -409.06598 -409.06598 0.0012154658 7.5475552e-05 -0.0023272538 0.0058981756 -409.06598 0 1709800 -409.06598 -409.06598 2.7516174e-06 -2.5670238e-05 0.00013862471 -0.00010469962 -409.06598 0 1709900 -409.06598 -409.06598 3.5154434e-09 6.2733293e-08 4.6967393e-09 -5.6883703e-08 -409.06598 0 1710000 -409.06598 -409.06598 5.8155102e-09 -4.853504e-09 -4.0597052e-09 2.635974e-08 -409.06598 0 1710079 -409.06598 -409.06598 -4.6340833e-09 -6.8653998e-10 -4.7585643e-09 -8.4571455e-09 -409.06598 0 Loop time of 45.6395 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.056790242 -409.0659775 -409.0659775 Force two-norm initial, final = 1.73003 1.67448e-11 Force max component initial, final = 1.58954 7.19277e-12 Final line search alpha, max atom move = 1 7.19277e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.245 | 42.245 | 42.245 | 0.0 | 92.56 Neigh | 1.0253 | 1.0253 | 1.0253 | 0.0 | 2.25 Comm | 0.61621 | 0.61621 | 0.61621 | 0.0 | 1.35 Output | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.05 Modify | 0.023338 | 0.023338 | 0.023338 | 0.0 | 0.05 Other | | 1.709 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710079 -408.87425 -408.87425 369.69334 -517.07768 -219.96017 1846.1179 -408.87425 0 1710100 -408.88195 -408.88195 -141.86551 -251.39229 131.5483 -305.75253 -408.88195 0 1710200 -408.88292 -408.88292 -8.8655256 -29.522239 8.8425576 -5.9168956 -408.88292 0 1710300 -408.88296 -408.88296 -0.083264944 -0.7136677 -2.6099277 3.0738006 -408.88296 0 1710400 -408.88297 -408.88297 -2.6762294 -0.92727425 -2.5596507 -4.5417631 -408.88297 0 1710500 -408.88297 -408.88297 -0.63163077 -0.21001945 -0.90045264 -0.7844202 -408.88297 0 1710600 -408.88297 -408.88297 0.0076220006 0.013844715 0.0097896622 -0.00076837569 -408.88297 0 1710700 -408.88297 -408.88297 -3.5449179e-05 4.3225766e-05 -0.00046702982 0.00031745651 -408.88297 0 1710742 -408.88297 -408.88297 -1.7095866e-05 -4.4089599e-07 1.6971128e-05 -6.7817829e-05 -408.88297 0 Loop time of 31.2101 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 = -408.874251522 -408.882966749 -408.882966749 Force two-norm initial, final = 1.71722 7.19254e-08 Force max component initial, final = 1.57099 5.76989e-08 Final line search alpha, max atom move = 1 5.76989e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.439 | 28.439 | 28.439 | 0.0 | 91.12 Neigh | 1.1082 | 1.1082 | 1.1082 | 0.0 | 3.55 Comm | 0.49068 | 0.49068 | 0.49068 | 0.0 | 1.57 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.01 Other | | 1.169 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 1710742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710742 -408.70416 -408.70416 348.96907 -533.41152 -169.82422 1750.143 -408.70416 0 1710800 -408.71163 -408.71163 -167.64279 -138.16755 -19.800305 -344.96052 -408.71163 0 1710900 -408.7118 -408.7118 5.6656909 4.9177882 7.6373771 4.4419075 -408.7118 0 1711000 -408.71181 -408.71181 1.5534288 4.505532 0.34712621 -0.19237195 -408.71181 0 1711100 -408.71181 -408.71181 0.18441962 0.14253658 -0.2430023 0.65372457 -408.71181 0 1711200 -408.71181 -408.71181 -0.0087609301 -0.066925685 0.0013489151 0.03929398 -408.71181 0 1711300 -408.71181 -408.71181 -0.00091100911 -0.0017399534 -0.00059331198 -0.00039976192 -408.71181 0 1711400 -408.71181 -408.71181 -0.00041712049 -0.0007960187 -0.0001253318 -0.00033001096 -408.71181 0 1711423 -408.71181 -408.71181 7.1884081e-05 9.3196726e-05 7.9620612e-05 4.2834904e-05 -408.71181 0 Loop time of 31.8178 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.704156125 -408.711806689 -408.711806689 Force two-norm initial, final = 1.6336 1.3426e-07 Force max component initial, final = 1.48981 7.93772e-08 Final line search alpha, max atom move = 1 7.93772e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.346 | 29.346 | 29.346 | 0.0 | 92.23 Neigh | 0.88937 | 0.88937 | 0.88937 | 0.0 | 2.80 Comm | 0.41975 | 0.41975 | 0.41975 | 0.0 | 1.32 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 1.16 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71394 ave 71394 max 71394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71394 Ave neighs/atom = 615.466 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 : 1711423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711423 -408.55148 -408.55148 312.6243 -518.89624 -131.25859 1588.0277 -408.55148 0 1711500 -408.55754 -408.55754 12.623756 -20.709012 91.463859 -32.883579 -408.55754 0 1711600 -408.55768 -408.55768 -2.464084 -6.463879 0.21243001 -1.140803 -408.55768 0 1711700 -408.55768 -408.55768 -0.54531388 1.7667967 -2.4908414 -0.91189694 -408.55768 0 1711800 -408.55768 -408.55768 -0.085460903 0.30428596 -0.028206672 -0.532462 -408.55768 0 1711900 -408.55768 -408.55768 0.015347347 -0.025391746 0.12557473 -0.054140943 -408.55768 0 1712000 -408.55768 -408.55768 0.00042908159 0.0013207344 0.00075975951 -0.00079324915 -408.55768 0 1712100 -408.55768 -408.55768 0.00034355383 0.00078406018 2.4411077e-05 0.00022219022 -408.55768 0 1712200 -408.55768 -408.55768 -9.5247933e-09 -1.3425564e-08 -1.1703051e-08 -3.4457658e-09 -408.55768 0 1712300 -408.55768 -408.55768 -2.3607057e-08 -3.9038865e-08 -7.6515072e-09 -2.4130798e-08 -408.55768 0 1712345 -408.55768 -408.55768 5.6378485e-09 4.0708237e-09 5.6912744e-09 7.1514473e-09 -408.55768 0 Loop time of 42.697 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.551479696 -408.55768424 -408.55768424 Force two-norm initial, final = 1.48888 1.05038e-11 Force max component initial, final = 1.35224 6.08872e-12 Final line search alpha, max atom move = 1 6.08872e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 92.54 Neigh | 0.94462 | 0.94462 | 0.94462 | 0.0 | 2.21 Comm | 0.57134 | 0.57134 | 0.57134 | 0.0 | 1.34 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.10 Other | | 1.625 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71338 ave 71338 max 71338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71338 Ave neighs/atom = 614.983 Neighbor list builds = 76 Dangerous builds = 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 : 1712345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712345 -408.41979 -408.41979 271.97193 -472.03013 -98.327747 1386.2737 -408.41979 0 1712400 -408.42433 -408.42433 9.165096 -13.511866 6.8507574 34.156397 -408.42433 0 1712500 -408.42444 -408.42444 -6.7270336 -14.591481 3.3461712 -8.9357913 -408.42444 0 1712600 -408.42444 -408.42444 -0.47412859 -1.0439199 0.42547736 -0.80394321 -408.42444 0 1712700 -408.42444 -408.42444 -1.0441351 0.31806151 -2.1553614 -1.2951052 -408.42444 0 1712800 -408.42444 -408.42444 0.0024544324 0.0031824143 0.0028201344 0.0013607484 -408.42444 0 1712900 -408.42444 -408.42444 0.00024948546 8.362182e-05 0.0002786781 0.00038615645 -408.42444 0 1713000 -408.42444 -408.42444 1.1331368e-06 -1.0039073e-05 -4.1403813e-07 1.3852522e-05 -408.42444 0 1713100 -408.42444 -408.42444 5.1409753e-07 3.4430142e-07 8.9702419e-07 3.0096698e-07 -408.42444 0 1713105 -408.42444 -408.42444 -2.5106953e-08 2.5813477e-08 -7.5124329e-08 -2.6010008e-08 -408.42444 0 Loop time of 35.1049 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.419793117 -408.42443854 -408.42443854 Force two-norm initial, final = 1.30304 2.71029e-10 Force max component initial, final = 1.18079 6.40014e-11 Final line search alpha, max atom move = 1 6.40014e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.473 | 32.473 | 32.473 | 0.0 | 92.50 Neigh | 0.68894 | 0.68894 | 0.68894 | 0.0 | 1.96 Comm | 0.51875 | 0.51875 | 0.51875 | 0.0 | 1.48 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 1.421 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 614.431 Neighbor list builds = 60 Dangerous builds = 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 : 1713105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713105 -408.31158 -408.31158 226.69568 -399.87967 -70.448631 1150.4153 -408.31158 0 1713200 -408.31472 -408.31472 -2.3974895 15.25553 -6.979386 -15.468612 -408.31472 0 1713300 -408.31474 -408.31474 -1.2619129 -1.8745493 -0.81195045 -1.0992389 -408.31474 0 1713400 -408.31474 -408.31474 -0.7041303 0.25502747 -0.9365253 -1.4308931 -408.31474 0 1713500 -408.31474 -408.31474 -0.17046623 -0.092229628 -0.35042874 -0.068740326 -408.31474 0 1713600 -408.31474 -408.31474 0.0004532858 -0.012994058 -0.0056194092 0.019973325 -408.31474 0 1713700 -408.31474 -408.31474 -0.00016754959 -0.0007484876 -0.0004219244 0.00066776324 -408.31474 0 1713800 -408.31474 -408.31474 -4.3366962e-05 -9.3880532e-05 -4.4064039e-05 7.8436861e-06 -408.31474 0 1713900 -408.31474 -408.31474 -5.6027097e-09 -1.5119221e-08 7.5182548e-09 -9.2071627e-09 -408.31474 0 1713974 -408.31474 -408.31474 -1.9035697e-08 -1.8394996e-08 -3.3010646e-08 -5.7014498e-09 -408.31474 0 Loop time of 40.2527 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 = -408.311582988 -408.314742458 -408.314742458 Force two-norm initial, final = 1.08242 3.58223e-11 Force max component initial, final = 0.980147 2.81295e-11 Final line search alpha, max atom move = 1 2.81295e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.108 | 37.108 | 37.108 | 0.0 | 92.19 Neigh | 0.86319 | 0.86319 | 0.86319 | 0.0 | 2.14 Comm | 0.70314 | 0.70314 | 0.70314 | 0.0 | 1.75 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.023006 | 0.023006 | 0.023006 | 0.0 | 0.06 Other | | 1.555 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71242 ave 71242 max 71242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71242 Ave neighs/atom = 614.155 Neighbor list builds = 76 Dangerous builds = 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 : 1713974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713974 -408.22858 -408.22858 169.636 -320.7195 -51.186031 880.81352 -408.22858 0 1714000 -408.23032 -408.23032 51.835422 60.228894 64.160578 31.116795 -408.23032 0 1714100 -408.23045 -408.23045 2.9237257 1.8116963 6.1258203 0.83366065 -408.23045 0 1714200 -408.23045 -408.23045 1.6421471 1.498235 1.9942471 1.4339593 -408.23045 0 1714300 -408.23045 -408.23045 -0.20366315 -0.43293159 -1.2976727 1.1196148 -408.23045 0 1714400 -408.23045 -408.23045 -0.1424813 -0.1587217 -0.11153636 -0.15718583 -408.23045 0 1714500 -408.23045 -408.23045 -0.0031615585 -0.011385348 -0.0043239129 0.0062245852 -408.23045 0 1714600 -408.23045 -408.23045 -3.7903494e-05 3.487062e-06 -1.0682549e-05 -0.00010651499 -408.23045 0 1714700 -408.23045 -408.23045 -3.8567617e-06 0.00026549679 1.4643644e-05 -0.00029171072 -408.23045 0 1714800 -408.23045 -408.23045 2.9512989e-07 1.997587e-07 6.2721936e-07 5.8411618e-08 -408.23045 0 1714900 -408.23045 -408.23045 5.8714719e-08 1.2059653e-07 8.7604416e-08 -3.205679e-08 -408.23045 0 1714948 -408.23045 -408.23045 -8.455183e-09 -5.8719535e-09 -7.8943844e-09 -1.1599211e-08 -408.23045 0 Loop time of 44.7262 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.228583861 -408.230448497 -408.230448497 Force two-norm initial, final = 0.832855 1.41188e-11 Force max component initial, final = 0.750615 9.88403e-12 Final line search alpha, max atom move = 1 9.88403e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.738 | 41.738 | 41.738 | 0.0 | 93.32 Neigh | 0.52145 | 0.52145 | 0.52145 | 0.0 | 1.17 Comm | 0.65838 | 0.65838 | 0.65838 | 0.0 | 1.47 Output | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.00 Modify | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.05 Other | | 1.784 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71238 ave 71238 max 71238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71238 Ave neighs/atom = 614.121 Neighbor list builds = 43 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714948 -408.17187 -408.17187 115.4826 -223.27396 -33.062315 602.78407 -408.17187 0 1715000 -408.17272 -408.17272 -9.187736 -9.8071826 -11.216432 -6.5395935 -408.17272 0 1715100 -408.17275 -408.17275 -1.1287726 1.7331243 -0.53380823 -4.5856339 -408.17275 0 1715200 -408.17275 -408.17275 -0.72725154 0.17829811 -1.5767931 -0.78325963 -408.17275 0 1715300 -408.17275 -408.17275 -0.37771572 -1.3188751 0.94667132 -0.76094343 -408.17275 0 1715400 -408.17275 -408.17275 -0.0055180211 0.1677592 -0.025476564 -0.1588367 -408.17275 0 1715500 -408.17275 -408.17275 8.2514854e-06 -0.00073436589 0.00029717411 0.00046194623 -408.17275 0 1715600 -408.17275 -408.17275 2.687289e-06 1.7658226e-05 1.8797033e-06 -1.1476062e-05 -408.17275 0 1715700 -408.17275 -408.17275 -1.3143676e-08 7.1892099e-08 -1.9592458e-07 8.4601456e-08 -408.17275 0 1715781 -408.17275 -408.17275 5.7480993e-09 -9.6316419e-09 1.8065171e-08 8.8107691e-09 -408.17275 0 Loop time of 38.3665 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 = -408.171873147 -408.17275177 -408.17275177 Force two-norm initial, final = 0.571076 2.0014e-11 Force max component initial, final = 0.513771 1.53988e-11 Final line search alpha, max atom move = 1 1.53988e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.839 | 35.839 | 35.839 | 0.0 | 93.41 Neigh | 0.51875 | 0.51875 | 0.51875 | 0.0 | 1.35 Comm | 0.47665 | 0.47665 | 0.47665 | 0.0 | 1.24 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0027196 | 0.0027196 | 0.0027196 | 0.0 | 0.01 Other | | 1.528 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71182 ave 71182 max 71182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71182 Ave neighs/atom = 613.638 Neighbor list builds = 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 : 1715781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715781 -408.14211 -408.14211 62.196705 -114.24613 -18.081351 318.91759 -408.14211 0 1715800 -408.14234 -408.14234 11.738126 49.908197 -5.862899 -8.8309204 -408.14234 0 1715900 -408.14237 -408.14237 -1.0271648 -2.2879315 1.884582 -2.678145 -408.14237 0 1716000 -408.14237 -408.14237 -0.024797658 -0.0038218181 -0.022791185 -0.047779971 -408.14237 0 1716100 -408.14237 -408.14237 0.00065045994 0.002439122 -0.0010001679 0.00051242577 -408.14237 0 1716200 -408.14237 -408.14237 -1.2321951e-06 -9.4771701e-07 -1.5716172e-06 -1.1772511e-06 -408.14237 0 1716300 -408.14237 -408.14237 -9.7884876e-09 -1.2468407e-08 -1.2753006e-08 -4.1440496e-09 -408.14237 0 1716400 -408.14237 -408.14237 -1.6409433e-09 -6.8085826e-09 7.3258116e-10 1.1531714e-09 -408.14237 0 Loop time of 28.446 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.142110331 -408.14236625 -408.14236625 Force two-norm initial, final = 0.301424 6.47225e-12 Force max component initial, final = 0.271855 5.80443e-12 Final line search alpha, max atom move = 1 5.80443e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 93.95 Neigh | 0.37304 | 0.37304 | 0.37304 | 0.0 | 1.31 Comm | 0.34208 | 0.34208 | 0.34208 | 0.0 | 1.20 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.01 Other | | 1.003 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71150 ave 71150 max 71150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71150 Ave neighs/atom = 613.362 Neighbor list builds = 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 : 1716400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716400 -408.13963 -408.13963 3.3511314 -10.697996 -5.0480488 25.799439 -408.13963 0 1716500 -408.13964 -408.13964 0.06582378 -1.0144468 1.800212 -0.58829395 -408.13964 0 1716600 -408.13964 -408.13964 0.70665788 0.1993301 1.0756281 0.84501543 -408.13964 0 1716700 -408.13964 -408.13964 -0.037966928 -0.30190499 -0.028363756 0.21636796 -408.13964 0 1716800 -408.13964 -408.13964 -0.014401469 -0.13548905 -0.080786878 0.17307152 -408.13964 0 1716900 -408.13964 -408.13964 0.0012307547 0.0019026045 -0.030214305 0.032003964 -408.13964 0 1716987 -408.13964 -408.13964 0.00012565576 -0.00068178769 0.00072306469 0.00033569029 -408.13964 0 Loop time of 26.5928 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 = -408.139626129 -408.139644076 -408.139644076 Force two-norm initial, final = 0.03294 8.9985e-07 Force max component initial, final = 0.0219936 6.16404e-07 Final line search alpha, max atom move = 1 6.16404e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.094 | 25.094 | 25.094 | 0.0 | 94.36 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 0.09 Comm | 0.34646 | 0.34646 | 0.34646 | 0.0 | 1.30 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 1.126 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71118 ave 71118 max 71118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71118 Ave neighs/atom = 613.086 Neighbor list builds = 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 : 1716987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716987 -408.16443 -408.16443 -51.905723 96.583953 8.1980437 -260.49916 -408.16443 0 1717000 -408.16457 -408.16457 -19.601566 17.485248 -47.014192 -29.275753 -408.16457 0 1717100 -408.16461 -408.16461 -0.16006168 7.4525018 -7.2071707 -0.72551622 -408.16461 0 1717200 -408.16461 -408.16461 0.87226587 1.6994924 -0.041765372 0.95907057 -408.16461 0 1717300 -408.16461 -408.16461 -1.44954 -0.46282139 -2.8736343 -1.0121644 -408.16461 0 1717400 -408.16461 -408.16461 0.020066776 0.0097762857 0.022789927 0.027634116 -408.16461 0 1717451 -408.16461 -408.16461 -0.0010470976 -0.0016191545 -0.00061690101 -0.00090523718 -408.16461 0 Loop time of 21.6161 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 = -408.164431895 -408.164608991 -408.164608991 Force two-norm initial, final = 0.247029 1.91965e-06 Force max component initial, final = 0.222073 1.38019e-06 Final line search alpha, max atom move = 1 1.38019e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.109 | 20.109 | 20.109 | 0.0 | 93.03 Neigh | 0.50657 | 0.50657 | 0.50657 | 0.0 | 2.34 Comm | 0.31927 | 0.31927 | 0.31927 | 0.0 | 1.48 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 0.6793 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71142 ave 71142 max 71142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71142 Ave neighs/atom = 613.293 Neighbor list builds = 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 : 1717451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717451 -408.21628 -408.21628 -102.84365 199.89349 26.250905 -534.67536 -408.21628 0 1717500 -408.21695 -408.21695 0.070738923 -18.124634 27.363794 -9.0269432 -408.21695 0 1717600 -408.21699 -408.21699 1.4239381 9.8569156 -8.1912883 2.606187 -408.21699 0 1717700 -408.217 -408.217 0.098461996 0.23641762 -0.81834982 0.87731819 -408.217 0 1717800 -408.217 -408.217 -0.68582802 0.34958366 -2.024208 -0.38285967 -408.217 0 1717900 -408.217 -408.217 -0.011419571 -0.017677815 -0.0003662502 -0.016214648 -408.217 0 1718000 -408.217 -408.217 -0.00091096863 -0.0012160365 -0.00096786371 -0.00054900571 -408.217 0 1718100 -408.217 -408.217 -2.1817928e-06 -2.1482337e-06 -3.167558e-06 -1.2295867e-06 -408.217 0 1718200 -408.217 -408.217 -1.6020955e-07 -1.3727233e-07 -9.0382483e-08 -2.5297385e-07 -408.217 0 1718290 -408.217 -408.217 3.0457774e-09 1.1693074e-09 1.8077772e-09 6.1602477e-09 -408.217 0 Loop time of 39.1921 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 = -408.216284233 -408.216998107 -408.216998107 Force two-norm initial, final = 0.506887 7.12622e-12 Force max component initial, final = 0.45578 5.25145e-12 Final line search alpha, max atom move = 1 5.25145e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.267 | 36.267 | 36.267 | 0.0 | 92.54 Neigh | 1.095 | 1.095 | 1.095 | 0.0 | 2.79 Comm | 0.4305 | 0.4305 | 0.4305 | 0.0 | 1.10 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0025039 | 0.0025039 | 0.0025039 | 0.0 | 0.01 Other | | 1.397 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71234 ave 71234 max 71234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71234 Ave neighs/atom = 614.086 Neighbor list builds = 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 : 1718290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718290 -408.29456 -408.29456 -154.32794 292.43222 44.073217 -799.48926 -408.29456 0 1718300 -408.29574 -408.29574 85.180679 219.60528 -183.79992 219.73668 -408.29574 0 1718400 -408.29615 -408.29615 -13.507293 -12.104202 12.991667 -41.409343 -408.29615 0 1718500 -408.29617 -408.29617 4.5412693 7.9867782 6.9382633 -1.3012336 -408.29617 0 1718600 -408.29617 -408.29617 0.098667132 -0.46325248 0.95360865 -0.19435478 -408.29617 0 1718700 -408.29617 -408.29617 0.090140038 0.25855911 -0.10771526 0.11957627 -408.29617 0 1718800 -408.29617 -408.29617 0.00012100973 -0.00098555211 0.00063596099 0.00071262033 -408.29617 0 1718882 -408.29617 -408.29617 4.4212265e-05 2.8798754e-05 6.5938931e-05 3.7899109e-05 -408.29617 0 Loop time of 27.7261 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 = -408.294564542 -408.296165658 -408.296165658 Force two-norm initial, final = 0.755969 1.77898e-07 Force max component initial, final = 0.681445 5.61965e-08 Final line search alpha, max atom move = 1 5.61965e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.556 | 25.556 | 25.556 | 0.0 | 92.17 Neigh | 0.8457 | 0.8457 | 0.8457 | 0.0 | 3.05 Comm | 0.31999 | 0.31999 | 0.31999 | 0.0 | 1.15 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.08 Other | | 0.9816 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71298 ave 71298 max 71298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71298 Ave neighs/atom = 614.638 Neighbor list builds = 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 : 1718882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718882 -408.39827 -408.39827 -208.84565 363.73691 61.449795 -1051.7237 -408.39827 0 1718900 -408.40056 -408.40056 24.414927 99.408855 -120.13318 93.969103 -408.40056 0 1719000 -408.40104 -408.40104 -24.127401 -39.24683 -2.2482108 -30.887163 -408.40104 0 1719100 -408.40106 -408.40106 0.91823602 2.5818065 0.5966713 -0.42376975 -408.40106 0 1719200 -408.40106 -408.40106 -0.45730593 -0.11619275 -0.54747868 -0.70824636 -408.40106 0 1719300 -408.40106 -408.40106 0.0043261189 0.012036941 -0.0176368 0.018578216 -408.40106 0 1719400 -408.40106 -408.40106 0.00012418881 -0.00026624642 0.00030088137 0.00033793148 -408.40106 0 1719500 -408.40106 -408.40106 6.058601e-06 6.9183652e-06 5.9579029e-06 5.2995348e-06 -408.40106 0 1719600 -408.40106 -408.40106 1.3131987e-07 1.1367255e-07 1.3324391e-07 1.4704316e-07 -408.40106 0 1719607 -408.40106 -408.40106 -1.6585118e-07 -2.1771919e-07 -1.0831052e-07 -1.7152382e-07 -408.40106 0 Loop time of 33.5812 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 = -408.398266979 -408.401055844 -408.401055844 Force two-norm initial, final = 0.988506 2.55211e-10 Force max component initial, final = 0.896293 1.85478e-10 Final line search alpha, max atom move = 1 1.85478e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.013 | 31.013 | 31.013 | 0.0 | 92.35 Neigh | 0.93635 | 0.93635 | 0.93635 | 0.0 | 2.79 Comm | 0.43498 | 0.43498 | 0.43498 | 0.0 | 1.30 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.06 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.01 Other | | 1.175 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71378 ave 71378 max 71378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71378 Ave neighs/atom = 615.328 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 : 1719607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719607 -408.52581 -408.52581 -251.43188 427.34707 86.71035 -1268.3531 -408.52581 0 1719700 -408.52989 -408.52989 -1.1839099 47.665055 -38.401134 -12.815651 -408.52989 0 1719800 -408.52997 -408.52997 -0.96050682 -7.8620866 -2.8368133 7.8173794 -408.52997 0 1719900 -408.52998 -408.52998 -0.57111523 1.1499527 4.4805085 -7.343807 -408.52998 0 1720000 -408.52998 -408.52998 -0.0047161916 -0.24285509 0.059939467 0.16876705 -408.52998 0 1720100 -408.52998 -408.52998 0.066594968 -0.14575729 0.21586865 0.12967354 -408.52998 0 1720200 -408.52998 -408.52998 -0.0016210976 0.0019711498 -0.014036166 0.0072017233 -408.52998 0 1720300 -408.52998 -408.52998 -0.0041637328 -0.023888096 -0.0012079002 0.012604798 -408.52998 0 1720400 -408.52998 -408.52998 6.0468863e-07 -1.707945e-06 2.5611734e-06 9.6083755e-07 -408.52998 0 1720454 -408.52998 -408.52998 -4.8602491e-08 -6.0476073e-09 -1.5068782e-08 -1.2469108e-07 -408.52998 0 Loop time of 39.7762 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 = -408.525812932 -408.529977879 -408.529977879 Force two-norm initial, final = 1.19028 1.24381e-10 Force max component initial, final = 1.08068 1.06252e-10 Final line search alpha, max atom move = 1 1.06252e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.331 | 36.331 | 36.331 | 0.0 | 91.34 Neigh | 1.3776 | 1.3776 | 1.3776 | 0.0 | 3.46 Comm | 0.60723 | 0.60723 | 0.60723 | 0.0 | 1.53 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.06 Other | | 1.437 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71418 ave 71418 max 71418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71418 Ave neighs/atom = 615.672 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 : 1720454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720454 -408.67484 -408.67484 -288.16854 475.20094 115.65608 -1455.3627 -408.67484 0 1720500 -408.68 -408.68 8.7842035 149.47418 -45.169769 -77.951801 -408.68 0 1720600 -408.68043 -408.68043 4.0053055 6.880895 4.8293204 0.30570096 -408.68043 0 1720700 -408.68045 -408.68045 -3.3996635 -5.9572484 0.66730545 -4.9090477 -408.68045 0 1720800 -408.68045 -408.68045 -1.2063108 1.0499414 -1.106178 -3.5626957 -408.68045 0 1720900 -408.68045 -408.68045 -0.0097287369 -0.002066753 -0.0095470448 -0.017572413 -408.68045 0 1721000 -408.68045 -408.68045 0.00017056238 -2.7265462e-06 0.00019819374 0.00031621994 -408.68045 0 1721100 -408.68045 -408.68045 -2.346315e-07 1.2372087e-05 -8.8628692e-06 -4.2131121e-06 -408.68045 0 1721200 -408.68045 -408.68045 -2.8290573e-08 -2.889107e-08 -1.1412546e-08 -4.4568103e-08 -408.68045 0 1721300 -408.68045 -408.68045 -2.2423898e-08 1.0510444e-09 -3.2140484e-08 -3.6182253e-08 -408.68045 0 1721310 -408.68045 -408.68045 -4.2297446e-08 6.5639669e-08 -1.0727041e-07 -8.5261593e-08 -408.68045 0 Loop time of 39.9201 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 = -408.674842502 -408.68045296 -408.68045296 Force two-norm initial, final = 1.3632 1.30616e-10 Force max component initial, final = 1.23969 9.13535e-11 Final line search alpha, max atom move = 1 9.13535e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.699 | 36.699 | 36.699 | 0.0 | 91.93 Neigh | 1.0452 | 1.0452 | 1.0452 | 0.0 | 2.62 Comm | 0.63934 | 0.63934 | 0.63934 | 0.0 | 1.60 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.01 Other | | 1.534 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 1721310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721310 -408.84188 -408.84188 -319.80353 493.26238 151.3388 -1604.0118 -408.84188 0 1721400 -408.84873 -408.84873 32.324793 38.794395 30.749803 27.430182 -408.84873 0 1721500 -408.84885 -408.84885 -3.5744558 -10.177313 3.0040363 -3.5500906 -408.84885 0 1721600 -408.84886 -408.84886 1.0370459 2.498299 -2.1155521 2.7283907 -408.84886 0 1721700 -408.84886 -408.84886 -0.042730501 -0.034229096 -0.072356181 -0.021606225 -408.84886 0 1721800 -408.84886 -408.84886 -0.0030701368 -0.0022398673 -0.0037155551 -0.003254988 -408.84886 0 1721900 -408.84886 -408.84886 -7.5232702e-05 0.00015943112 8.1736587e-05 -0.00046686581 -408.84886 0 1722000 -408.84886 -408.84886 -5.9383273e-06 -1.0187928e-05 -2.5334709e-06 -5.0935828e-06 -408.84886 0 1722100 -408.84886 -408.84886 -6.0252028e-08 -9.8405522e-08 -1.3736254e-07 5.5011976e-08 -408.84886 0 1722200 -408.84886 -408.84886 -2.2358843e-09 -1.7574172e-10 -2.4662058e-08 1.8130147e-08 -408.84886 0 1722270 -408.84886 -408.84886 -4.6189121e-09 -6.3213084e-09 -5.9552211e-09 -1.5802067e-09 -408.84886 0 Loop time of 44.6216 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.841877974 -408.848855524 -408.848855524 Force two-norm initial, final = 1.49688 9.63641e-12 Force max component initial, final = 1.36592 5.38008e-12 Final line search alpha, max atom move = 1 5.38008e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.273 | 41.273 | 41.273 | 0.0 | 92.50 Neigh | 1.2063 | 1.2063 | 1.2063 | 0.0 | 2.70 Comm | 0.51635 | 0.51635 | 0.51635 | 0.0 | 1.16 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.04 Other | | 1.607 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722270 -409.0222 -409.0222 -339.59464 482.04795 195.39903 -1696.2309 -409.0222 0 1722300 -409.02939 -409.02939 68.287163 122.40984 14.374003 68.077644 -409.02939 0 1722400 -409.03021 -409.03021 -67.930978 -52.868732 -99.791017 -51.133185 -409.03021 0 1722500 -409.03024 -409.03024 -2.5639125 -1.436064 -2.359387 -3.8962864 -409.03024 0 1722600 -409.03024 -409.03024 -4.0423058 -3.1221562 -3.6950671 -5.3096939 -409.03024 0 1722700 -409.03024 -409.03024 -0.40679069 -0.037909864 -1.0107513 -0.17171095 -409.03024 0 1722800 -409.03024 -409.03024 0.012499217 -0.0094730617 0.013034699 0.033936014 -409.03024 0 1722900 -409.03024 -409.03024 -0.0013282117 0.0039518613 -0.0027713298 -0.0051651666 -409.03024 0 1723000 -409.03024 -409.03024 0.00031900519 0.0008789337 -0.00027844754 0.00035652942 -409.03024 0 1723100 -409.03024 -409.03024 -5.4878912e-06 -9.3275026e-06 -1.9820467e-06 -5.1541244e-06 -409.03024 0 1723117 -409.03024 -409.03024 -5.8737094e-08 -6.766723e-07 4.6598602e-07 3.4474991e-08 -409.03024 0 Loop time of 39.5095 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 = -409.022202039 -409.030241191 -409.030241191 Force two-norm initial, final = 1.57752 7.19883e-10 Force max component initial, final = 1.44399 5.7572e-10 Final line search alpha, max atom move = 1 5.7572e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.371 | 36.371 | 36.371 | 0.0 | 92.06 Neigh | 1.1086 | 1.1086 | 1.1086 | 0.0 | 2.81 Comm | 0.60939 | 0.60939 | 0.60939 | 0.0 | 1.54 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.01 Other | | 1.418 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 1723117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723117 -409.20957 -409.20957 -348.01535 433.14632 248.29159 -1725.484 -409.20957 0 1723200 -409.21786 -409.21786 28.467891 42.89694 83.616417 -41.109686 -409.21786 0 1723300 -409.21815 -409.21815 1.0489847 0.41290842 2.5993716 0.13467394 -409.21815 0 1723400 -409.21815 -409.21815 2.0037762 -2.254119 2.6719656 5.5934821 -409.21815 0 1723500 -409.21815 -409.21815 0.045855625 -0.044186254 0.072909982 0.10884315 -409.21815 0 1723600 -409.21815 -409.21815 0.0012597671 -0.0055653453 0.0053524706 0.0039921761 -409.21815 0 1723700 -409.21815 -409.21815 -0.0079932328 -0.029716074 0.0084212872 -0.0026849113 -409.21815 0 1723751 -409.21815 -409.21815 7.5269811e-05 0.00029362752 -8.1037079e-05 1.3218989e-05 -409.21815 0 Loop time of 29.7379 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.20957006 -409.218153398 -409.218153398 Force two-norm initial, final = 1.59874 4.73517e-07 Force max component initial, final = 1.46842 2.49741e-07 Final line search alpha, max atom move = 1 2.49741e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.424 | 27.424 | 27.424 | 0.0 | 92.22 Neigh | 0.91882 | 0.91882 | 0.91882 | 0.0 | 3.09 Comm | 0.30853 | 0.30853 | 0.30853 | 0.0 | 1.04 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 0.01 Other | | 1.085 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723751 -409.39609 -409.39609 -342.63211 343.93154 310.31936 -1682.1472 -409.39609 0 1723800 -409.40423 -409.40423 -156.55898 -99.645635 -243.047 -126.98432 -409.40423 0 1723900 -409.40451 -409.40451 1.8916268 0.92622984 3.4920976 1.2565529 -409.40451 0 1724000 -409.40451 -409.40451 -1.5189426 -3.7454556 -2.7036262 1.8922542 -409.40451 0 1724100 -409.40451 -409.40451 -0.23481615 2.1254085 -1.7594044 -1.0704526 -409.40451 0 1724200 -409.40451 -409.40451 -0.00093573438 -0.048726718 0.046405626 -0.00048611058 -409.40451 0 1724213 -409.40451 -409.40451 0.039548087 0.10582709 -0.014177662 0.026994834 -409.40451 0 Loop time of 21.8582 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.396090412 -409.4045109 -409.4045109 Force two-norm initial, final = 1.55448 9.5063e-05 Force max component initial, final = 1.43108 8.99843e-05 Final line search alpha, max atom move = 1 8.99843e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.713 | 19.713 | 19.713 | 0.0 | 90.19 Neigh | 0.78147 | 0.78147 | 0.78147 | 0.0 | 3.58 Comm | 0.50589 | 0.50589 | 0.50589 | 0.0 | 2.31 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.8557 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 1724213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724213 -409.57254 -409.57254 -320.49879 221.24876 382.28088 -1565.026 -409.57254 0 1724300 -409.57993 -409.57993 -1.2376291 -7.2233993 5.2542779 -1.7437659 -409.57993 0 1724400 -409.58002 -409.58002 -0.30711028 0.1731268 -4.4274194 3.3329618 -409.58002 0 1724500 -409.58002 -409.58002 -0.1403701 -1.7176961 0.19596871 1.100617 -409.58002 0 1724600 -409.58002 -409.58002 -0.056688991 -0.045412393 -0.10286726 -0.021787315 -409.58002 0 1724700 -409.58002 -409.58002 -0.022333881 -0.017050618 -0.017568273 -0.032382751 -409.58002 0 1724800 -409.58002 -409.58002 -0.0018503784 -0.0018018516 2.8959117e-05 -0.0037782427 -409.58002 0 1724900 -409.58002 -409.58002 -3.5563097e-06 -1.1510394e-05 -1.4478501e-06 2.2893155e-06 -409.58002 0 1725000 -409.58002 -409.58002 4.8795765e-09 -1.3620491e-07 1.2519866e-07 2.5644983e-08 -409.58002 0 1725078 -409.58002 -409.58002 -1.0444386e-09 -1.0783989e-09 -1.0636172e-11 -2.0442807e-09 -409.58002 0 Loop time of 40.3187 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 = -409.572539647 -409.58002087 -409.58002087 Force two-norm initial, final = 1.44925 3.74376e-12 Force max component initial, final = 1.33103 1.73908e-12 Final line search alpha, max atom move = 1 1.73908e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.214 | 37.214 | 37.214 | 0.0 | 92.30 Neigh | 0.9925 | 0.9925 | 0.9925 | 0.0 | 2.46 Comm | 0.45323 | 0.45323 | 0.45323 | 0.0 | 1.12 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0027771 | 0.0027771 | 0.0027771 | 0.0 | 0.01 Other | | 1.655 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725078 -409.72905 -409.72905 -282.00567 59.708207 455.28598 -1361.0112 -409.72905 0 1725100 -409.73409 -409.73409 -59.032779 -89.168025 -46.85748 -41.072832 -409.73409 0 1725200 -409.73489 -409.73489 1.4749641 2.0954216 -8.0432508 10.372722 -409.73489 0 1725300 -409.7349 -409.7349 0.47096949 -0.43787482 5.7719966 -3.9212133 -409.7349 0 1725400 -409.7349 -409.7349 -5.158015e-06 0.032732093 0.058184942 -0.09093251 -409.7349 0 1725500 -409.7349 -409.7349 0.013260188 0.0084853519 0.01045931 0.020835901 -409.7349 0 1725600 -409.7349 -409.7349 -1.5365804e-05 -2.7640682e-05 4.3914714e-05 -6.2371444e-05 -409.7349 0 1725700 -409.7349 -409.7349 -5.7680577e-06 -2.7253511e-06 -1.2357372e-05 -2.2214499e-06 -409.7349 0 1725727 -409.7349 -409.7349 2.2448713e-07 2.6255886e-07 -2.1176415e-09 4.1302019e-07 -409.7349 0 Loop time of 30.4807 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 = -409.72905425 -409.734903005 -409.734903005 Force two-norm initial, final = 1.27955 1.43052e-09 Force max component initial, final = 1.1572 3.51257e-10 Final line search alpha, max atom move = 1 3.51257e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.999 | 27.999 | 27.999 | 0.0 | 91.86 Neigh | 0.82672 | 0.82672 | 0.82672 | 0.0 | 2.71 Comm | 0.51306 | 0.51306 | 0.51306 | 0.0 | 1.68 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.022454 | 0.022454 | 0.022454 | 0.0 | 0.07 Other | | 1.119 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71574 ave 71574 max 71574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71574 Ave neighs/atom = 617.017 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 : 1725727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725727 -409.85634 -409.85634 -234.21157 -134.66084 530.45467 -1098.4285 -409.85634 0 1725800 -409.86005 -409.86005 1.3774099 -21.860948 -3.4589323 29.45211 -409.86005 0 1725900 -409.86023 -409.86023 -2.8481897 -2.7943423 -1.7440067 -4.0062201 -409.86023 0 1726000 -409.86024 -409.86024 -1.9706232 -1.6182551 -1.983107 -2.3105076 -409.86024 0 1726100 -409.86024 -409.86024 0.077805853 0.12488405 0.020489611 0.0880439 -409.86024 0 1726200 -409.86024 -409.86024 0.014386718 0.0054521666 7.9246728e-05 0.037628742 -409.86024 0 1726300 -409.86024 -409.86024 0.0068265396 0.015167194 0.042194543 -0.036882119 -409.86024 0 1726400 -409.86024 -409.86024 0.00081339802 0.00015031361 0.0032667893 -0.00097690886 -409.86024 0 1726500 -409.86024 -409.86024 2.1099628e-07 8.7972436e-05 4.4001863e-05 -0.00013134131 -409.86024 0 1726600 -409.86024 -409.86024 -3.4333714e-08 2.0535046e-08 -7.3218982e-08 -5.0317206e-08 -409.86024 0 1726636 -409.86024 -409.86024 6.8136574e-09 -6.1921674e-09 1.9256995e-08 7.3761442e-09 -409.86024 0 Loop time of 42.6452 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856335608 -409.860236409 -409.860236409 Force two-norm initial, final = 1.08819 1.88518e-11 Force max component initial, final = 0.933719 1.63625e-11 Final line search alpha, max atom move = 1 1.63625e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.298 | 39.298 | 39.298 | 0.0 | 92.15 Neigh | 1.1668 | 1.1668 | 1.1668 | 0.0 | 2.74 Comm | 0.61817 | 0.61817 | 0.61817 | 0.0 | 1.45 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.023336 | 0.023336 | 0.023336 | 0.0 | 0.05 Other | | 1.538 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9295 ave 9295 max 9295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 1726636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726636 -409.94755 -409.94755 -163.4374 -319.00636 598.787 -770.09285 -409.94755 0 1726700 -409.94951 -409.94951 2.9791475 -24.807623 4.286269 29.458796 -409.94951 0 1726800 -409.9496 -409.9496 0.36723141 2.3457738 -0.79666714 -0.4474124 -409.9496 0 1726900 -409.9496 -409.9496 0.71950361 0.61382788 3.0354804 -1.4907974 -409.9496 0 1727000 -409.9496 -409.9496 0.054365065 0.056469563 0.04300504 0.063620593 -409.9496 0 1727100 -409.9496 -409.9496 0.0020110021 0.0021365891 0.0043871083 -0.00049069097 -409.9496 0 1727200 -409.9496 -409.9496 8.7355598e-06 -1.4909752e-07 7.5508074e-06 1.880497e-05 -409.9496 0 1727300 -409.9496 -409.9496 5.4940503e-08 2.5843865e-07 -2.7376415e-07 1.8014702e-07 -409.9496 0 1727400 -409.9496 -409.9496 -1.3162526e-07 -1.5435611e-07 -7.7552519e-08 -1.6296714e-07 -409.9496 0 1727464 -409.9496 -409.9496 -1.5032492e-08 3.9622493e-08 -8.7776745e-08 3.056777e-09 -409.9496 0 Loop time of 38.7824 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947545102 -409.949604487 -409.949604487 Force two-norm initial, final = 0.900091 8.40964e-11 Force max component initial, final = 0.654497 7.45689e-11 Final line search alpha, max atom move = 1 7.45689e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.804 | 35.804 | 35.804 | 0.0 | 92.32 Neigh | 1.0284 | 1.0284 | 1.0284 | 0.0 | 2.65 Comm | 0.48217 | 0.48217 | 0.48217 | 0.0 | 1.24 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0027823 | 0.0027823 | 0.0027823 | 0.0 | 0.01 Other | | 1.465 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71566 ave 71566 max 71566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71566 Ave neighs/atom = 616.948 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727464 -409.99968 -409.99968 -93.403097 -491.68647 650.06529 -438.58811 -409.99968 0 1727500 -410.00044 -410.00044 -14.583406 -11.609458 -0.5562946 -31.584464 -410.00044 0 1727600 -410.00048 -410.00048 -0.15997655 -0.83194706 -0.31238341 0.66440083 -410.00048 0 1727700 -410.00048 -410.00048 0.68057843 -0.25973922 1.4713399 0.83013455 -410.00048 0 1727800 -410.00048 -410.00048 0.69183079 0.72161769 0.80873131 0.54514337 -410.00048 0 1727900 -410.00048 -410.00048 0.41144724 -0.53426072 0.47033604 1.2982664 -410.00048 0 1728000 -410.00048 -410.00048 0.0010023087 0.001157624 0.00078173767 0.0010675645 -410.00048 0 1728100 -410.00048 -410.00048 -7.493019e-05 0.00030451092 7.2615383e-05 -0.00060191687 -410.00048 0 1728200 -410.00048 -410.00048 -1.5673131e-07 8.6868346e-06 -5.6894321e-06 -3.4675965e-06 -410.00048 0 1728300 -410.00048 -410.00048 -3.8885052e-09 6.0723465e-09 3.7669546e-10 -1.8114557e-08 -410.00048 0 1728348 -410.00048 -410.00048 5.327372e-09 4.4070071e-09 2.4500367e-09 9.1250721e-09 -410.00048 0 Loop time of 41.1436 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 = -409.999675769 -410.00048371 -410.00048371 Force two-norm initial, final = 0.797005 1.04457e-11 Force max component initial, final = 0.552418 7.7551e-12 Final line search alpha, max atom move = 1 7.7551e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.266 | 38.266 | 38.266 | 0.0 | 93.01 Neigh | 0.81761 | 0.81761 | 0.81761 | 0.0 | 1.99 Comm | 0.62429 | 0.62429 | 0.62429 | 0.0 | 1.52 Output | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.05 Modify | 0.0028176 | 0.0028176 | 0.0028176 | 0.0 | 0.01 Other | | 1.412 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 1728348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728348 -410.01465 -410.01465 -26.271618 -631.90893 676.55039 -123.45632 -410.01465 0 1728400 -410.01492 -410.01492 0.44274749 -0.036327213 3.2977784 -1.9332088 -410.01492 0 1728500 -410.01493 -410.01493 -0.2214384 -0.1936543 -0.30815686 -0.16250403 -410.01493 0 1728600 -410.01493 -410.01493 -0.20972643 -0.087438466 -0.32110992 -0.2206309 -410.01493 0 1728700 -410.01493 -410.01493 -0.0052881859 0.074603898 -0.033192185 -0.057276271 -410.01493 0 1728800 -410.01493 -410.01493 -0.00015147152 -0.0001622164 -0.00015744395 -0.00013475419 -410.01493 0 1728900 -410.01493 -410.01493 3.9699442e-08 5.8086659e-08 -6.6658998e-08 1.2767066e-07 -410.01493 0 1729000 -410.01493 -410.01493 -1.3482294e-08 -2.2359044e-08 -1.3915918e-08 -4.1719183e-09 -410.01493 0 1729063 -410.01493 -410.01493 5.0146899e-08 -1.1956959e-08 7.9775647e-08 8.2622008e-08 -410.01493 0 Loop time of 32.6064 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 = -410.014652379 -410.014926267 -410.014926267 Force two-norm initial, final = 0.794774 9.82626e-11 Force max component initial, final = 0.574885 7.02082e-11 Final line search alpha, max atom move = 1 7.02082e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.594 | 30.594 | 30.594 | 0.0 | 93.83 Neigh | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.51 Comm | 0.5898 | 0.5898 | 0.5898 | 0.0 | 1.81 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0225 | 0.0225 | 0.0225 | 0.0 | 0.07 Other | | 1.234 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 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 : 1729063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729063 -409.99863 -409.99863 29.172149 -721.97944 671.63834 137.85754 -409.99863 0 1729100 -409.99892 -409.99892 -2.6091613 -4.5217331 -8.250701 4.9449501 -409.99892 0 1729200 -409.99893 -409.99893 -0.13815373 -1.0737982 0.71237546 -0.053038418 -409.99893 0 1729300 -409.99893 -409.99893 -0.58445687 0.38082897 -1.3029886 -0.831211 -409.99893 0 1729400 -409.99893 -409.99893 -0.016841799 0.012262882 -0.04155692 -0.021231358 -409.99893 0 1729500 -409.99893 -409.99893 -8.7107501e-05 -0.00015186126 0.00020136395 -0.00031082519 -409.99893 0 1729591 -409.99893 -409.99893 2.3520022e-05 5.2644692e-06 -2.6397174e-06 6.7935316e-05 -409.99893 0 Loop time of 24.1465 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 = -409.998628286 -409.998929664 -409.998929664 Force two-norm initial, final = 0.847214 5.81371e-08 Force max component initial, final = 0.613476 5.77239e-08 Final line search alpha, max atom move = 1 5.77239e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.8 | 22.8 | 22.8 | 0.0 | 94.43 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.87 Comm | 0.25699 | 0.25699 | 0.25699 | 0.0 | 1.06 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.09 Other | | 0.8565 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 22:21:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (4.41809 2.55078 120.797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89078 5.10157 6.24812 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -408.4754 -408.4754 2823.3243 -2850.1819 -2850.1819 14170.337 -408.4754 0 100 -409.10124 -409.10124 -220.79639 -432.05309 126.7477 -357.08379 -409.10124 0 200 -409.11061 -409.11061 49.102764 14.989742 83.182338 49.136213 -409.11061 0 300 -409.31099 -409.31099 -670.89653 18.58764 299.55456 -2330.8318 -409.31099 0 400 -409.82819 -409.82819 -420.21672 -529.69853 -314.60122 -416.3504 -409.82819 0 500 -409.98276 -409.98276 -40.437303 561.24842 -34.674754 -647.88558 -409.98276 0 600 -409.99927 -409.99927 -73.268396 -344.03263 216.40681 -92.179373 -409.99927 0 700 -410.01823 -410.01823 36.856606 188.04334 306.20134 -383.67486 -410.01823 0 800 -410.02753 -410.02753 26.912116 14.548843 40.702554 25.48495 -410.02753 0 900 -410.029 -410.029 -2.5912634 -55.169369 0.31396477 47.081614 -410.029 0 1000 -410.02936 -410.02936 -22.918601 34.506607 -66.543953 -36.718458 -410.02936 0 1100 -410.02973 -410.02973 -12.002919 -16.121793 -5.1754686 -14.711496 -410.02973 0 1200 -410.02984 -410.02984 0.41596618 -21.023033 0.88393477 21.386996 -410.02984 0 1300 -410.02995 -410.02995 27.114323 8.565988 30.58803 42.18895 -410.02995 0 1400 -410.03 -410.03 16.700291 8.4211359 58.644502 -16.964764 -410.03 0 1500 -410.03001 -410.03001 0.86798816 5.1014638 0.53068324 -3.0281826 -410.03001 0 1600 -410.03001 -410.03001 3.4782578 -3.9838399 6.9609849 7.4576284 -410.03001 0 1700 -410.03002 -410.03002 -1.0382951 -1.5387053 -2.4704479 0.89426785 -410.03002 0 1800 -410.03002 -410.03002 0.21497026 0.30129325 -0.20931342 0.55293094 -410.03002 0 1900 -410.03002 -410.03002 0.23921086 0.32858002 0.619881 -0.23082843 -410.03002 0 2000 -410.03002 -410.03002 -0.02604214 -0.0016978106 -0.039596917 -0.036831692 -410.03002 0 2100 -410.03002 -410.03002 0.01098969 0.01178604 0.0018967456 0.019286284 -410.03002 0 2200 -410.03002 -410.03002 -0.0030844707 0.0075159223 -0.015018906 -0.0017504284 -410.03002 0 2300 -410.03002 -410.03002 -0.00045510783 -0.00051166275 -0.00025747034 -0.0005961904 -410.03002 0 2400 -410.03002 -410.03002 -1.6028954e-06 -4.8703733e-07 -9.1002006e-07 -3.4116289e-06 -410.03002 0 2500 -410.03002 -410.03002 1.4070485e-06 1.6793916e-06 2.0228697e-06 5.1888413e-07 -410.03002 0 2600 -410.03002 -410.03002 -7.4061306e-09 -7.6708684e-09 4.0738763e-09 -1.86214e-08 -410.03002 0 2688 -410.03002 -410.03002 -1.2349537e-08 -1.6786761e-08 4.998921e-08 -7.025106e-08 -410.03002 0 Loop time of 132.058 on 1 procs for 2688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.475397613 -410.030016243 -410.030016243 Force two-norm initial, final = 13.7887 7.50685e-11 Force max component initial, final = 12.0402 5.96905e-11 Final line search alpha, max atom move = 1 5.96905e-11 Iterations, force evaluations = 2688 5376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.96 | 114.96 | 114.96 | 0.0 | 87.06 Neigh | 10.11 | 10.11 | 10.11 | 0.0 | 7.66 Comm | 2.1861 | 2.1861 | 2.1861 | 0.0 | 1.66 Output | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.797 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9326 ave 9326 max 9326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 830 Dangerous builds = 479 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688 -408.45058 -408.45058 2832.9732 3319.1446 -8954.5368 14134.312 -408.45058 0 2700 -409.01249 -409.01249 901.57377 20.077061 1394.1014 1290.5428 -409.01249 0 2800 -409.80333 -409.80333 295.5848 1886.7062 -812.3507 -187.60115 -409.80333 0 2900 -409.97789 -409.97789 -41.976655 -920.33489 356.16533 438.23959 -409.97789 0 3000 -410.00677 -410.00677 -135.97717 315.60499 -384.06776 -339.46874 -410.00677 0 3100 -410.01218 -410.01218 -77.414049 -173.73146 9.720073 -68.230761 -410.01218 0 3200 -410.01326 -410.01326 111.45619 107.73545 34.794955 191.83817 -410.01326 0 3300 -410.01417 -410.01417 -5.6794515 1.4510636 -9.8727449 -8.6166731 -410.01417 0 3400 -410.01465 -410.01465 -3.7880526 0.65302936 -7.9784585 -4.0387288 -410.01465 0 3500 -410.01478 -410.01478 -1.727961 42.514081 -10.936584 -36.761381 -410.01478 0 3600 -410.01496 -410.01496 -0.99148508 -4.5138386 -2.9370625 4.4764459 -410.01496 0 3700 -410.01497 -410.01497 -1.5368796 -0.97298224 -1.646562 -1.9910946 -410.01497 0 3800 -410.01498 -410.01498 -6.5504656 -12.330722 -10.673893 3.3532175 -410.01498 0 3900 -410.01499 -410.01499 0.18479526 0.094648637 1.2607168 -0.80097965 -410.01499 0 4000 -410.015 -410.015 2.507378 2.9012829 4.2015778 0.41927327 -410.015 0 4100 -410.015 -410.015 7.0510515 8.0539596 7.5615265 5.5376684 -410.015 0 4200 -410.015 -410.015 1.5597087 5.2049589 2.3848883 -2.910721 -410.015 0 4300 -410.015 -410.015 0.87246473 0.42727365 1.8728115 0.31730903 -410.015 0 4400 -410.015 -410.015 -0.21683519 -0.67673769 0.0030010822 0.023231046 -410.015 0 4500 -410.015 -410.015 -0.26253053 -0.99067834 0.057707142 0.14537962 -410.015 0 4600 -410.015 -410.015 1.2131233 1.5599342 0.85839309 1.2210427 -410.015 0 4700 -410.015 -410.015 -0.035019031 -0.050923669 0.026868159 -0.081001584 -410.015 0 4800 -410.015 -410.015 0.011564961 0.035337921 0.0060240728 -0.0066671114 -410.015 0 4900 -410.015 -410.015 0.020476835 0.069722608 -0.032035821 0.023743719 -410.015 0 5000 -410.015 -410.015 -0.0027761406 -0.0030860832 -0.0029150234 -0.0023273152 -410.015 0 5100 -410.015 -410.015 -0.00049765097 -0.00057354725 -0.00057977394 -0.00033963171 -410.015 0 5200 -410.015 -410.015 -1.0659892e-07 -1.2540134e-06 3.0337778e-06 -2.0995611e-06 -410.015 0 5300 -410.015 -410.015 -2.491745e-07 -7.7940236e-06 5.6600237e-06 1.3864765e-06 -410.015 0 5343 -410.015 -410.015 -3.1342341e-06 -3.2938859e-06 -3.3112471e-06 -2.7975693e-06 -410.015 0 Loop time of 126.567 on 1 procs for 2655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.450576677 -410.015004747 -410.015004747 Force two-norm initial, final = 15.5601 9.31116e-09 Force max component initial, final = 12.0099 2.82287e-09 Final line search alpha, max atom move = 1 2.82287e-09 Iterations, force evaluations = 2655 5309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.86 | 113.86 | 113.86 | 0.0 | 89.96 Neigh | 6.3511 | 6.3511 | 6.3511 | 0.0 | 5.02 Comm | 1.7924 | 1.7924 | 1.7924 | 0.0 | 1.42 Output | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.565 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 529 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5343 -410.01459 -410.01459 2.2861647 -110.89981 111.1653 6.5930057 -410.01459 0 5400 -410.01459 -410.01459 -0.019950812 -0.040673285 0.019111966 -0.038291116 -410.01459 0 5500 -410.01459 -410.01459 -0.018016448 0.027706687 -0.032989185 -0.048766846 -410.01459 0 5600 -410.01459 -410.01459 -0.015675504 -0.03499638 -0.050902849 0.038872717 -410.01459 0 5700 -410.01459 -410.01459 -1.0925779e-05 -0.00037064547 0.00037592375 -3.8055622e-05 -410.01459 0 5800 -410.01459 -410.01459 8.9659692e-07 6.4616268e-07 6.0616706e-07 1.437461e-06 -410.01459 0 5900 -410.01459 -410.01459 -6.2861103e-09 -1.6319492e-09 2.295146e-09 -1.9521528e-08 -410.01459 0 5948 -410.01459 -410.01459 5.0687164e-09 1.0904612e-08 -1.2759798e-09 5.5775168e-09 -410.01459 0 Loop time of 27.36 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 = -410.014588192 -410.014594476 -410.014594476 Force two-norm initial, final = 0.133594 1.09116e-11 Force max component initial, final = 0.0944587 9.26638e-12 Final line search alpha, max atom move = 1 9.26638e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.953 | 25.953 | 25.953 | 0.0 | 94.86 Neigh | 0.02453 | 0.02453 | 0.02453 | 0.0 | 0.09 Comm | 0.39259 | 0.39259 | 0.39259 | 0.0 | 1.43 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.06 Other | | 0.9718 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5948 -410.01338 -410.01338 2.2810663 -114.54077 110.90198 10.481992 -410.01338 0 6000 -410.01339 -410.01339 0.18147312 0.010168119 0.48392308 0.050328167 -410.01339 0 6100 -410.01339 -410.01339 0.018253178 0.063035545 -0.043221251 0.034945241 -410.01339 0 6129 -410.01339 -410.01339 -0.0070125046 0.029029088 -0.029625737 -0.020440865 -410.01339 0 Loop time of 8.21613 on 1 procs for 181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.013382249 -410.013389016 -410.013389016 Force two-norm initial, final = 0.135842 4.69327e-05 Force max component initial, final = 0.097327 2.51719e-05 Final line search alpha, max atom move = 1 2.51719e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7811 | 7.7811 | 7.7811 | 0.0 | 94.70 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 0.25 Comm | 0.092327 | 0.092327 | 0.092327 | 0.0 | 1.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.01 Other | | 0.3217 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6129 -410.01141 -410.01141 3.7046466 -116.45022 110.48674 17.077418 -410.01141 0 6200 -410.01142 -410.01142 0.96566552 0.64748559 1.3930835 0.8564275 -410.01142 0 6300 -410.01142 -410.01142 0.29779609 0.59188031 0.3868652 -0.085357235 -410.01142 0 6400 -410.01142 -410.01142 0.15098737 0.1910441 0.15955284 0.10236517 -410.01142 0 6500 -410.01142 -410.01142 0.0065696226 -0.013614636 0.015711455 0.017612048 -410.01142 0 6600 -410.01142 -410.01142 2.2967247e-05 -1.9151967e-05 6.8839406e-05 1.9214302e-05 -410.01142 0 6700 -410.01142 -410.01142 4.8381058e-07 4.7840149e-07 5.7580469e-07 3.9722556e-07 -410.01142 0 6721 -410.01142 -410.01142 -1.0030269e-08 1.1751314e-08 5.2556785e-08 -9.4398905e-08 -410.01142 0 Loop time of 26.8415 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 = -410.011413189 -410.011420577 -410.011420577 Force two-norm initial, final = 0.137297 1.14454e-10 Force max component initial, final = 0.0989496 8.0212e-11 Final line search alpha, max atom move = 1 8.0212e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.378 | 25.378 | 25.378 | 0.0 | 94.55 Neigh | 0.049153 | 0.049153 | 0.049153 | 0.0 | 0.18 Comm | 0.58719 | 0.58719 | 0.58719 | 0.0 | 2.19 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.08 Other | | 0.8047 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 6721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6721 -410.00872 -410.00872 5.0759423 -118.17323 110.004 23.397052 -410.00872 0 6800 -410.00873 -410.00873 0.13207475 -0.83763227 0.52879827 0.70505825 -410.00873 0 6900 -410.00873 -410.00873 0.28801369 0.49187451 0.228868 0.14329856 -410.00873 0 7000 -410.00873 -410.00873 0.1058487 -0.039387056 0.084977037 0.27195613 -410.00873 0 7100 -410.00873 -410.00873 -0.071813659 -0.091495744 -0.075502575 -0.048442657 -410.00873 0 7200 -410.00873 -410.00873 -2.7135037e-06 3.0873893e-05 -4.4610712e-05 5.5963077e-06 -410.00873 0 7300 -410.00873 -410.00873 -1.3409332e-08 -8.70165e-09 3.6091715e-09 -3.5135516e-08 -410.00873 0 7363 -410.00873 -410.00873 2.2189538e-07 2.1464961e-07 1.2786269e-08 4.3825027e-07 -410.00873 0 Loop time of 28.9785 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 = -410.008717547 -410.00872577 -410.00872577 Force two-norm initial, final = 0.138817 4.17677e-10 Force max component initial, final = 0.100414 3.72387e-10 Final line search alpha, max atom move = 1 3.72387e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.274 | 27.274 | 27.274 | 0.0 | 94.12 Neigh | 0.040894 | 0.040894 | 0.040894 | 0.0 | 0.14 Comm | 0.57937 | 0.57937 | 0.57937 | 0.0 | 2.00 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.07 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 1.062 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -410.00533 -410.00533 6.3715001 -119.62167 109.36649 29.36968 -410.00533 0 7400 -410.00534 -410.00534 -0.91630095 -1.9800049 0.69895222 -1.4678501 -410.00534 0 7500 -410.00534 -410.00534 0.21877773 0.34842632 0.15452109 0.15338579 -410.00534 0 7541 -410.00534 -410.00534 -0.0048320789 0.00062760573 -0.017832549 0.0027087064 -410.00534 0 Loop time of 8.10784 on 1 procs for 178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00533325 -410.005342476 -410.005342476 Force two-norm initial, final = 0.140252 1.7287e-05 Force max component initial, final = 0.101645 1.51519e-05 Final line search alpha, max atom move = 1 1.51519e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5843 | 7.5843 | 7.5843 | 0.0 | 93.54 Neigh | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.55 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 1.69 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Other | | 0.3411 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 7541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7541 -410.0013 -410.0013 4.6154474 -121.48014 106.33282 28.993663 -410.0013 0 7600 -410.00131 -410.00131 -0.35889918 1.8057781 -1.8705845 -1.0118912 -410.00131 0 7700 -410.00131 -410.00131 -0.070728686 0.16906524 -0.11215589 -0.26909541 -410.00131 0 7800 -410.00131 -410.00131 -0.01742865 -0.012823178 -0.013908036 -0.025554735 -410.00131 0 7900 -410.00131 -410.00131 -0.035487534 -0.014887119 -0.0068466083 -0.084728874 -410.00131 0 8000 -410.00131 -410.00131 -1.8779134e-07 4.3198889e-06 -6.2704165e-06 1.3871536e-06 -410.00131 0 8100 -410.00131 -410.00131 1.3278186e-08 -1.3186028e-08 -8.4495767e-09 6.1470164e-08 -410.00131 0 8200 -410.00131 -410.00131 -6.4903986e-09 -2.537539e-09 -7.2662131e-09 -9.6674437e-09 -410.00131 0 8300 -410.00131 -410.00131 -5.7412295e-09 -2.9317122e-09 -7.3131907e-09 -6.9787855e-09 -410.00131 0 8343 -410.00131 -410.00131 -1.2603304e-09 5.5632773e-09 -5.1966264e-09 -4.1476422e-09 -410.00131 0 Loop time of 36.1618 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 = -410.001300585 -410.00131041 -410.00131041 Force two-norm initial, final = 0.139759 7.7273e-12 Force max component initial, final = 0.103225 4.72759e-12 Final line search alpha, max atom move = 1 4.72759e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.23 | 34.23 | 34.23 | 0.0 | 94.66 Neigh | 0.048929 | 0.048929 | 0.048929 | 0.0 | 0.14 Comm | 0.45712 | 0.45712 | 0.45712 | 0.0 | 1.26 Output | 0.02075 | 0.02075 | 0.02075 | 0.0 | 0.06 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 1.403 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 8343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8343 -409.99666 -409.99666 8.7346884 -121.78954 107.72032 40.27329 -409.99666 0 8400 -409.99667 -409.99667 -1.1489889 -0.91109988 -1.5277856 -1.0080812 -409.99667 0 8500 -409.99667 -409.99667 -0.19372167 -0.089126023 -0.23104032 -0.26099867 -409.99667 0 8557 -409.99667 -409.99667 0.0041344036 0.0083493634 0.00058789983 0.0034659476 -409.99667 0 Loop time of 9.71088 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996658613 -409.996670192 -409.996670192 Force two-norm initial, final = 0.142829 8.29145e-06 Force max component initial, final = 0.103488 7.09521e-06 Final line search alpha, max atom move = 1 7.09521e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1082 | 9.1082 | 9.1082 | 0.0 | 93.79 Neigh | 0.069546 | 0.069546 | 0.069546 | 0.0 | 0.72 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 1.53 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Other | | 0.3837 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8557 -409.99145 -409.99145 9.817366 -122.49406 106.71974 45.226412 -409.99145 0 8600 -409.99146 -409.99146 0.32994678 0.9651066 0.62038484 -0.5956511 -409.99146 0 8700 -409.99146 -409.99146 -0.12552433 -0.55411907 -0.41089104 0.58843711 -409.99146 0 8800 -409.99146 -409.99146 0.014050076 0.041653078 0.068145281 -0.067648131 -409.99146 0 8900 -409.99146 -409.99146 -0.0093840952 -0.010683883 -0.027532415 0.010064012 -409.99146 0 9000 -409.99146 -409.99146 2.3338358e-06 -2.3745993e-05 2.6235504e-05 4.5119961e-06 -409.99146 0 9100 -409.99146 -409.99146 -3.319452e-09 -3.2333452e-09 -1.4726687e-09 -5.2523421e-09 -409.99146 0 9121 -409.99146 -409.99146 9.614628e-09 1.1822409e-08 1.8785875e-08 -1.7644e-09 -409.99146 0 Loop time of 25.3897 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.991447814 -409.99146067 -409.99146067 Force two-norm initial, final = 0.143908 3.06495e-11 Force max component initial, final = 0.104087 1.59622e-11 Final line search alpha, max atom move = 1 1.59622e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.002 | 24.002 | 24.002 | 0.0 | 94.54 Neigh | 0.048954 | 0.048954 | 0.048954 | 0.0 | 0.19 Comm | 0.2532 | 0.2532 | 0.2532 | 0.0 | 1.00 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.08 Other | | 1.063 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9121 -409.98571 -409.98571 10.816857 -122.973 105.60178 49.821791 -409.98571 0 9200 -409.98572 -409.98572 -0.14173717 0.18622864 -0.85494665 0.24350652 -409.98572 0 9300 -409.98572 -409.98572 -0.17815079 -0.43239753 -0.22875905 0.1267042 -409.98572 0 9400 -409.98572 -409.98572 0.020717112 -0.070927768 0.018867039 0.11421206 -409.98572 0 9500 -409.98572 -409.98572 1.1812089e-06 0.00031538526 -0.00018494981 -0.00012689182 -409.98572 0 9600 -409.98572 -409.98572 1.7312769e-09 5.7349983e-08 -4.1682048e-08 -1.0474105e-08 -409.98572 0 9619 -409.98572 -409.98572 -2.4680869e-08 -1.2098904e-08 -3.0035054e-08 -3.1908649e-08 -409.98572 0 Loop time of 22.466 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985708663 -409.985722817 -409.985722817 Force two-norm initial, final = 0.144824 4.10639e-11 Force max component initial, final = 0.104495 2.71138e-11 Final line search alpha, max atom move = 1 2.71138e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.164 | 21.164 | 21.164 | 0.0 | 94.20 Neigh | 0.097987 | 0.097987 | 0.097987 | 0.0 | 0.44 Comm | 0.25568 | 0.25568 | 0.25568 | 0.0 | 1.14 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.9469 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9619 -409.97948 -409.97948 11.744829 -123.20406 104.3712 54.06734 -409.97948 0 9700 -409.9795 -409.9795 -3.4357035 -3.9310391 -2.9895582 -3.3865133 -409.9795 0 9800 -409.9795 -409.9795 -0.50804815 -0.85196322 -0.49526387 -0.17691735 -409.9795 0 9900 -409.9795 -409.9795 -0.11579968 0.01710347 -0.31831308 -0.046189415 -409.9795 0 10000 -409.9795 -409.9795 -0.00057857802 -0.0022992186 0.00028031478 0.00028316978 -409.9795 0 10100 -409.9795 -409.9795 -5.2802655e-06 4.4993859e-05 -0.00010780817 4.6973518e-05 -409.9795 0 10200 -409.9795 -409.9795 2.7403958e-07 2.1447951e-06 -1.1921358e-06 -1.3054065e-07 -409.9795 0 10250 -409.9795 -409.9795 -6.7084449e-08 5.1512741e-08 -4.2477237e-08 -2.1028885e-07 -409.9795 0 Loop time of 28.5008 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 = -409.979482469 -409.97949791 -409.97949791 Force two-norm initial, final = 0.145543 2.49594e-10 Force max component initial, final = 0.104692 1.7869e-10 Final line search alpha, max atom move = 1 1.7869e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.097 | 27.097 | 27.097 | 0.0 | 95.07 Neigh | 0.094223 | 0.094223 | 0.094223 | 0.0 | 0.33 Comm | 0.41206 | 0.41206 | 0.41206 | 0.0 | 1.45 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.01 Other | | 0.8959 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10250 -409.97281 -409.97281 12.596708 -123.19884 103.03056 57.958399 -409.97281 0 10300 -409.97283 -409.97283 -2.5245567 -2.9755784 -0.59552276 -4.0025689 -409.97283 0 10400 -409.97283 -409.97283 -0.27667795 -0.66529143 0.14447226 -0.30921467 -409.97283 0 10500 -409.97283 -409.97283 -0.026458316 -0.0001053552 0.019189611 -0.098459203 -409.97283 0 10600 -409.97283 -409.97283 -0.0019124181 0.00044526241 -0.0041126109 -0.0020699059 -409.97283 0 10700 -409.97283 -409.97283 -1.0015838e-07 -3.3341593e-07 -3.845723e-07 4.1751309e-07 -409.97283 0 10711 -409.97283 -409.97283 1.6372786e-07 1.5108445e-07 1.4976199e-07 1.9033714e-07 -409.97283 0 Loop time of 21.001 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972810675 -409.972827363 -409.972827363 Force two-norm initial, final = 0.146052 2.57376e-10 Force max component initial, final = 0.104689 1.61738e-10 Final line search alpha, max atom move = 1 1.61738e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.841 | 19.841 | 19.841 | 0.0 | 94.48 Neigh | 0.073804 | 0.073804 | 0.073804 | 0.0 | 0.35 Comm | 0.30156 | 0.30156 | 0.30156 | 0.0 | 1.44 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.7831 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10711 -409.96573 -409.96573 13.372341 -122.96121 101.58321 61.49502 -409.96573 0 10800 -409.96575 -409.96575 1.3364399 -0.0093500789 2.2473267 1.771343 -409.96575 0 10900 -409.96575 -409.96575 -0.19333852 0.11383724 -0.42964002 -0.26421277 -409.96575 0 11000 -409.96575 -409.96575 -0.26675061 -0.24666699 -0.24878646 -0.30479836 -409.96575 0 11100 -409.96575 -409.96575 0.032133296 0.02867403 0.033459928 0.03426593 -409.96575 0 11125 -409.96575 -409.96575 -0.0033602044 -0.0025444671 -0.0033195315 -0.0042166146 -409.96575 0 Loop time of 18.8435 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 = -409.965734696 -409.965752569 -409.965752569 Force two-norm initial, final = 0.146337 7.39422e-06 Force max component initial, final = 0.104488 3.58307e-06 Final line search alpha, max atom move = 1 3.58307e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 94.25 Neigh | 0.093838 | 0.093838 | 0.093838 | 0.0 | 0.50 Comm | 0.23954 | 0.23954 | 0.23954 | 0.0 | 1.27 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.7488 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 11125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11125 -409.9583 -409.9583 14.068478 -122.49803 100.02929 64.674179 -409.9583 0 11200 -409.95831 -409.95831 0.50124608 -0.88836845 0.014757118 2.3773496 -409.95831 0 11300 -409.95831 -409.95831 -0.010206788 0.77013887 -0.25162803 -0.5491312 -409.95831 0 11400 -409.95831 -409.95831 -0.057249043 -0.095915287 -0.18868836 0.11285652 -409.95831 0 11500 -409.95831 -409.95831 0.0011951416 0.012019423 -0.0064124001 -0.002021598 -409.95831 0 11600 -409.95831 -409.95831 8.8336662e-06 9.1909229e-05 9.2409464e-06 -7.4649177e-05 -409.95831 0 11700 -409.95831 -409.95831 5.7275595e-07 -3.1313332e-06 -8.4694238e-06 1.3319025e-05 -409.95831 0 11800 -409.95831 -409.95831 1.2018841e-08 3.6283738e-08 5.7743965e-09 -6.0016118e-09 -409.95831 0 11900 -409.95831 -409.95831 -7.4957047e-09 -6.3709459e-09 -4.3524202e-09 -1.1763748e-08 -409.95831 0 12000 -409.95831 -409.95831 -2.1014621e-11 1.0730906e-09 8.6183489e-10 -1.9979693e-09 -409.95831 0 12076 -409.95831 -409.95831 9.2230361e-09 1.4800991e-08 1.5068474e-08 -2.2003567e-09 -409.95831 0 Loop time of 45.5293 on 1 procs for 951 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 = -409.958295778 -409.958314745 -409.958314745 Force two-norm initial, final = 0.146384 1.81675e-11 Force max component initial, final = 0.104095 1.28042e-11 Final line search alpha, max atom move = 1 1.28042e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.695 | 43.695 | 43.695 | 0.0 | 95.97 Neigh | 0.089949 | 0.089949 | 0.089949 | 0.0 | 0.20 Comm | 0.35688 | 0.35688 | 0.35688 | 0.0 | 0.78 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0027645 | 0.0027645 | 0.0027645 | 0.0 | 0.01 Other | | 1.384 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 12076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12076 -409.95053 -409.95053 14.695588 -121.80666 98.382508 67.510921 -409.95053 0 12100 -409.95055 -409.95055 11.553301 5.0548079 6.1178492 23.487246 -409.95055 0 12200 -409.95055 -409.95055 -0.14314823 -0.08998383 -0.19661208 -0.14284878 -409.95055 0 12300 -409.95055 -409.95055 -0.0080708566 0.021442898 -0.030643593 -0.015011875 -409.95055 0 12400 -409.95055 -409.95055 -0.00093236804 0.0007750335 -0.0018079697 -0.0017641679 -409.95055 0 12488 -409.95055 -409.95055 -9.548009e-06 -1.640881e-05 7.0864006e-06 -1.9321618e-05 -409.95055 0 Loop time of 19.9322 on 1 procs for 412 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 = -409.950534834 -409.950554798 -409.950554798 Force two-norm initial, final = 0.14619 2.48871e-08 Force max component initial, final = 0.103509 1.64189e-08 Final line search alpha, max atom move = 1 1.64189e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 94.36 Neigh | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.54 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.63 Output | 0.016544 | 0.016544 | 0.016544 | 0.0 | 0.08 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.01 Other | | 0.8724 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12488 -409.94249 -409.94249 15.244168 -120.89982 96.636499 69.995827 -409.94249 0 12500 -409.94251 -409.94251 17.434615 23.220597 -0.95673405 30.039982 -409.94251 0 12600 -409.94251 -409.94251 -0.3983522 -0.52920893 1.2230072 -1.8888549 -409.94251 0 12700 -409.94251 -409.94251 -0.10616631 -0.12321986 -0.30292358 0.1076445 -409.94251 0 12800 -409.94251 -409.94251 0.041126133 0.0092848489 0.0050707146 0.10902283 -409.94251 0 12900 -409.94251 -409.94251 -0.001726672 0.012693142 -2.2414172e-05 -0.017850743 -409.94251 0 12939 -409.94251 -409.94251 8.5745359e-05 9.4576408e-05 -0.00020035686 0.00036301653 -409.94251 0 Loop time of 20.4395 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 = -409.942492356 -409.942513193 -409.942513193 Force two-norm initial, final = 0.145743 6.25779e-07 Force max component initial, final = 0.102739 3.08482e-07 Final line search alpha, max atom move = 1 3.08482e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.353 | 19.353 | 19.353 | 0.0 | 94.69 Neigh | 0.093812 | 0.093812 | 0.093812 | 0.0 | 0.46 Comm | 0.29217 | 0.29217 | 0.29217 | 0.0 | 1.43 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.6987 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12939 -409.93421 -409.93421 15.718521 -119.78046 94.798192 72.137832 -409.93421 0 13000 -409.93423 -409.93423 3.0077719 4.5322438 -0.40324257 4.8943145 -409.93423 0 13100 -409.93423 -409.93423 0.37821434 0.17279566 0.60358259 0.35826478 -409.93423 0 13200 -409.93423 -409.93423 -0.00012110788 -0.00089241179 -0.00010851688 0.00063760502 -409.93423 0 13259 -409.93423 -409.93423 4.9519282e-05 3.0125258e-06 6.5208699e-05 8.033662e-05 -409.93423 0 Loop time of 14.6166 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934208262 -409.93422984 -409.93422984 Force two-norm initial, final = 0.145041 8.85553e-08 Force max component initial, final = 0.101789 6.82688e-08 Final line search alpha, max atom move = 1 6.82688e-08 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 94.21 Neigh | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.95 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 1.02 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.021107 | 0.021107 | 0.021107 | 0.0 | 0.14 Other | | 0.5373 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 13259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13259 -409.92572 -409.92572 16.119438 -118.4548 92.872107 73.941006 -409.92572 0 13300 -409.92574 -409.92574 -2.3506198 -2.0772032 -4.1295655 -0.84509067 -409.92574 0 13400 -409.92574 -409.92574 0.31094185 0.060148571 0.085349996 0.78732697 -409.92574 0 13500 -409.92574 -409.92574 0.23432602 0.079367633 0.17972325 0.44388717 -409.92574 0 13600 -409.92574 -409.92574 0.069495651 0.061007854 0.14352539 0.0039537085 -409.92574 0 13655 -409.92574 -409.92574 -6.9655853e-05 0.00093648468 -0.00091830965 -0.00022714258 -409.92574 0 Loop time of 18.0467 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925721804 -409.925743982 -409.925743982 Force two-norm initial, final = 0.14408 3.01599e-06 Force max component initial, final = 0.100664 7.95889e-07 Final line search alpha, max atom move = 1 7.95889e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.031 | 17.031 | 17.031 | 0.0 | 94.37 Neigh | 0.069506 | 0.069506 | 0.069506 | 0.0 | 0.39 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 1.41 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.01 Other | | 0.691 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13655 -409.91707 -409.91707 16.44817 -116.92774 90.860353 75.411895 -409.91707 0 13700 -409.91709 -409.91709 6.1925349 11.575715 5.0765616 1.9253284 -409.91709 0 13800 -409.91709 -409.91709 -0.13171905 -0.077553534 -1.1604821 0.84287844 -409.91709 0 13900 -409.91709 -409.91709 -0.018462917 -0.046921452 0.043438209 -0.051905508 -409.91709 0 14000 -409.91709 -409.91709 -0.0069178706 -0.010353602 0.0019311824 -0.012331193 -409.91709 0 14100 -409.91709 -409.91709 8.3374217e-07 2.0909124e-06 1.4073114e-05 -1.36628e-05 -409.91709 0 14191 -409.91709 -409.91709 -3.7896286e-08 -1.8453191e-07 -1.1425676e-07 1.8509981e-07 -409.91709 0 Loop time of 24.4111 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 = -409.917071476 -409.917094104 -409.917094104 Force two-norm initial, final = 0.14286 7.72599e-10 Force max component initial, final = 0.0993671 1.69479e-10 Final line search alpha, max atom move = 1 1.69479e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.024 | 23.024 | 23.024 | 0.0 | 94.32 Neigh | 0.098001 | 0.098001 | 0.098001 | 0.0 | 0.40 Comm | 0.28998 | 0.28998 | 0.28998 | 0.0 | 1.19 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.9969 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 14191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14191 -409.90829 -409.90829 16.706374 -115.20859 88.769982 76.55773 -409.90829 0 14200 -409.90831 -409.90831 -3.8131345 2.2741459 -6.3554543 -7.3580951 -409.90831 0 14300 -409.90832 -409.90832 -0.23486785 -0.33229831 -0.28949126 -0.082813979 -409.90832 0 14400 -409.90832 -409.90832 -0.023509443 0.037229727 0.14307769 -0.25083575 -409.90832 0 14500 -409.90832 -409.90832 -0.0069448377 -0.012983198 -0.00091015865 -0.0069411559 -409.90832 0 14600 -409.90832 -409.90832 -0.00026787715 -0.00052516628 -0.0005567433 0.00027827813 -409.90832 0 14700 -409.90832 -409.90832 3.5386105e-07 4.380785e-07 3.6560699e-07 2.5789766e-07 -409.90832 0 14712 -409.90832 -409.90832 7.672312e-09 6.4221963e-09 -4.8925413e-08 6.5520152e-08 -409.90832 0 Loop time of 23.7768 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 = -409.908294914 -409.908317843 -409.908317843 Force two-norm initial, final = 0.141383 8.79743e-11 Force max component initial, final = 0.0979073 5.56799e-11 Final line search alpha, max atom move = 1 5.56799e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.339 | 22.339 | 22.339 | 0.0 | 93.95 Neigh | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.52 Comm | 0.42262 | 0.42262 | 0.42262 | 0.0 | 1.78 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 0.8911 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 14712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14712 -409.89943 -409.89943 16.895307 -113.30103 86.601956 77.384989 -409.89943 0 14800 -409.89945 -409.89945 -1.6422915 -0.41480517 -1.8258852 -2.6861841 -409.89945 0 14900 -409.89945 -409.89945 -0.61583727 -0.31311331 -1.7119917 0.17759316 -409.89945 0 15000 -409.89945 -409.89945 -0.65469867 -0.68153912 -1.1152015 -0.1673554 -409.89945 0 15100 -409.89945 -409.89945 0.0055903909 0.013560428 0.048566478 -0.045355733 -409.89945 0 15200 -409.89945 -409.89945 0.011586894 0.020465362 0.0062257517 0.0080695703 -409.89945 0 15300 -409.89945 -409.89945 0.00069868308 -0.00031698189 -0.0009650788 0.0033781099 -409.89945 0 15400 -409.89945 -409.89945 2.0972649e-05 3.4214776e-05 4.8523401e-05 -1.982023e-05 -409.89945 0 15500 -409.89945 -409.89945 -9.9975506e-08 -1.0577798e-07 -1.188101e-07 -7.533844e-08 -409.89945 0 15580 -409.89945 -409.89945 -1.3576336e-08 -1.4986701e-08 -1.991263e-08 -5.8296784e-09 -409.89945 0 Loop time of 39.4546 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 = -409.899428843 -409.899451918 -409.899451918 Force two-norm initial, final = 0.139649 2.22381e-11 Force max component initial, final = 0.0962874 1.6922e-11 Final line search alpha, max atom move = 1 1.6922e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.361 | 37.361 | 37.361 | 0.0 | 94.69 Neigh | 0.085811 | 0.085811 | 0.085811 | 0.0 | 0.22 Comm | 0.48705 | 0.48705 | 0.48705 | 0.0 | 1.23 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0024602 | 0.0024602 | 0.0024602 | 0.0 | 0.01 Other | | 1.518 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15580 -409.89051 -409.89051 18.500869 -108.64237 85.486837 78.658142 -409.89051 0 15600 -409.89053 -409.89053 3.4627691 3.2547591 4.772126 2.3614223 -409.89053 0 15700 -409.89053 -409.89053 0.045172497 -0.11795114 0.042495178 0.21097345 -409.89053 0 15800 -409.89053 -409.89053 0.0018279937 -0.020056208 -0.066310812 0.091851001 -409.89053 0 15900 -409.89053 -409.89053 0.0080705109 0.01116728 0.0091679009 0.0038763518 -409.89053 0 15967 -409.89053 -409.89053 -2.9664868e-06 3.890757e-06 -2.7192254e-05 1.4402037e-05 -409.89053 0 Loop time of 17.6305 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.890509059 -409.890532252 -409.890532252 Force two-norm initial, final = 0.136999 7.03155e-08 Force max component initial, final = 0.0923294 2.31086e-08 Final line search alpha, max atom move = 1 2.31086e-08 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.586 | 16.586 | 16.586 | 0.0 | 94.07 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.63 Comm | 0.25364 | 0.25364 | 0.25364 | 0.0 | 1.44 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.01 Other | | 0.6792 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 15967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15967 -409.88158 -409.88158 19.257117 -105.82228 82.970831 80.622801 -409.88158 0 16000 -409.8816 -409.8816 1.461019 -0.74058356 1.5709765 3.552664 -409.8816 0 16100 -409.8816 -409.8816 0.73369686 0.39353452 1.6179844 0.18957165 -409.8816 0 16200 -409.8816 -409.8816 0.066566043 0.1544563 0.19477625 -0.14953441 -409.8816 0 16300 -409.8816 -409.8816 0.014013506 0.025842268 0.029379244 -0.013180993 -409.8816 0 16400 -409.8816 -409.8816 0.0008083665 0.000828748 0.00073431656 0.00086203493 -409.8816 0 16500 -409.8816 -409.8816 -3.5394505e-06 -1.5027733e-07 -3.0226539e-06 -7.4454204e-06 -409.8816 0 16600 -409.8816 -409.8816 -6.2067928e-08 -9.6158888e-08 -1.3380595e-08 -7.6664301e-08 -409.8816 0 16668 -409.8816 -409.8816 -4.4223278e-09 -1.4040467e-08 -8.5195926e-09 9.2930759e-09 -409.8816 0 Loop time of 31.8235 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.881578679 -409.88160196 -409.88160196 Force two-norm initial, final = 0.135113 1.70936e-11 Force max component initial, final = 0.089934 1.19332e-11 Final line search alpha, max atom move = 1 1.19332e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.143 | 30.143 | 30.143 | 0.0 | 94.72 Neigh | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.37 Comm | 0.46998 | 0.46998 | 0.46998 | 0.0 | 1.48 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.07 Other | | 1.069 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71642 ave 71642 max 71642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71642 Ave neighs/atom = 617.603 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 : 16668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16668 -409.87266 -409.87266 15.53011 -106.8943 78.51152 74.973109 -409.87266 0 16700 -409.87269 -409.87269 -3.5054889 2.5437365 -8.4978689 -4.5623342 -409.87269 0 16800 -409.87269 -409.87269 -1.244544 -1.0010702 -1.3741265 -1.3584352 -409.87269 0 16900 -409.87269 -409.87269 0.21507347 -0.02418789 0.062752766 0.60665554 -409.87269 0 17000 -409.87269 -409.87269 0.07540933 -0.039213106 -0.0038042373 0.26924533 -409.87269 0 17100 -409.87269 -409.87269 0.034363269 -0.011630464 0.074989382 0.03973089 -409.87269 0 17200 -409.87269 -409.87269 -8.1490542e-06 1.9512516e-07 2.9935409e-06 -2.7635829e-05 -409.87269 0 17300 -409.87269 -409.87269 -4.8771573e-07 -3.1937178e-07 -4.6858531e-07 -6.7519011e-07 -409.87269 0 17400 -409.87269 -409.87269 3.034422e-08 4.088672e-08 3.5781779e-08 1.436416e-08 -409.87269 0 17412 -409.87269 -409.87269 6.4524902e-09 7.0243176e-09 3.8904647e-09 8.4426885e-09 -409.87269 0 Loop time of 33.8009 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 = -409.872664768 -409.872687341 -409.872687341 Force two-norm initial, final = 0.13136 1.23553e-11 Force max component initial, final = 0.0908464 7.17509e-12 Final line search alpha, max atom move = 1 7.17509e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.855 | 31.855 | 31.855 | 0.0 | 94.24 Neigh | 0.073593 | 0.073593 | 0.073593 | 0.0 | 0.22 Comm | 0.52263 | 0.52263 | 0.52263 | 0.0 | 1.55 Output | 0.01361 | 0.01361 | 0.01361 | 0.0 | 0.04 Modify | 0.0018921 | 0.0018921 | 0.0018921 | 0.0 | 0.01 Other | | 1.334 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 17412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17412 -409.8638 -409.8638 13.968301 -104.61463 74.941415 71.578121 -409.8638 0 17500 -409.86382 -409.86382 0.41127049 1.5269359 0.12354806 -0.41667247 -409.86382 0 17600 -409.86382 -409.86382 -0.02710615 -0.036178647 0.011981861 -0.057121664 -409.86382 0 17700 -409.86382 -409.86382 -0.0023395843 -0.0064590823 0.0014611574 -0.0020208281 -409.86382 0 17800 -409.86382 -409.86382 -0.00075700292 -0.0055386556 -0.0057661334 0.0090337803 -409.86382 0 17836 -409.86382 -409.86382 -3.1819241e-06 9.8217545e-08 1.2423679e-07 -9.7682266e-06 -409.86382 0 Loop time of 19.3738 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 = -409.8637988 -409.863820103 -409.863820103 Force two-norm initial, final = 0.127072 1.5383e-08 Force max component initial, final = 0.0889101 8.30171e-09 Final line search alpha, max atom move = 1 8.30171e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.343 | 18.343 | 18.343 | 0.0 | 94.68 Neigh | 0.078147 | 0.078147 | 0.078147 | 0.0 | 0.40 Comm | 0.28567 | 0.28567 | 0.28567 | 0.0 | 1.47 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.11 Other | | 0.6456 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17836 -409.85501 -409.85501 16.060647 -103.06517 74.384009 76.863105 -409.85501 0 17900 -409.85503 -409.85503 -0.29851512 -0.64394774 0.64764812 -0.89924575 -409.85503 0 18000 -409.85503 -409.85503 0.032959565 0.093495591 0.11132957 -0.10594647 -409.85503 0 18100 -409.85503 -409.85503 -0.031265889 -0.021138144 0.0011766987 -0.073836221 -409.85503 0 18200 -409.85503 -409.85503 -0.028497559 -0.030979369 -0.028380659 -0.026132649 -409.85503 0 18300 -409.85503 -409.85503 7.7880871e-07 -4.5941831e-06 -3.0120602e-06 9.9426694e-06 -409.85503 0 18323 -409.85503 -409.85503 -3.4049633e-07 -3.1547527e-07 -4.6148543e-07 -2.4452828e-07 -409.85503 0 Loop time of 22.1074 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 = -409.855010453 -409.855032096 -409.855032096 Force two-norm initial, final = 0.128128 1.14179e-09 Force max component initial, final = 0.0875941 3.92203e-10 Final line search alpha, max atom move = 1 3.92203e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.939 | 20.939 | 20.939 | 0.0 | 94.72 Neigh | 0.069453 | 0.069453 | 0.069453 | 0.0 | 0.31 Comm | 0.4297 | 0.4297 | 0.4297 | 0.0 | 1.94 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.10 Other | | 0.6472 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 18323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18323 -409.84633 -409.84633 16.603224 -98.39043 72.144684 76.055418 -409.84633 0 18400 -409.84635 -409.84635 -0.073107615 -0.087712118 -0.90463668 0.77302595 -409.84635 0 18500 -409.84635 -409.84635 -0.18595292 0.3730517 0.38199936 -1.3129098 -409.84635 0 18600 -409.84635 -409.84635 0.20302058 -0.1665915 0.19956917 0.57608407 -409.84635 0 18700 -409.84635 -409.84635 -0.023273678 -0.043965742 -0.041502697 0.015647406 -409.84635 0 18800 -409.84635 -409.84635 7.3073563e-06 9.6123562e-05 2.9324483e-05 -0.00010352598 -409.84635 0 18900 -409.84635 -409.84635 -5.9542691e-06 -2.2432969e-05 -8.9773392e-06 1.3547501e-05 -409.84635 0 19000 -409.84635 -409.84635 -6.4164176e-08 -1.5480649e-07 -8.4134866e-08 4.6448828e-08 -409.84635 0 19067 -409.84635 -409.84635 3.2098594e-09 2.0401845e-08 -2.1305172e-08 1.0532905e-08 -409.84635 0 Loop time of 33.6815 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 = -409.846333673 -409.846354614 -409.846354614 Force two-norm initial, final = 0.124097 2.85393e-11 Force max component initial, final = 0.0836221 1.81069e-11 Final line search alpha, max atom move = 1 1.81069e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.068 | 32.068 | 32.068 | 0.0 | 95.21 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 0.13 Comm | 0.4843 | 0.4843 | 0.4843 | 0.0 | 1.44 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.06 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.01 Other | | 1.061 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19067 -409.83779 -409.83779 16.360391 -95.360647 69.542646 74.899175 -409.83779 0 19100 -409.83781 -409.83781 1.2669462 0.31250332 1.6367065 1.8516289 -409.83781 0 19200 -409.83781 -409.83781 0.72840979 0.88099555 0.44026997 0.86396384 -409.83781 0 19300 -409.83781 -409.83781 0.46867628 0.55956642 0.58541781 0.26104461 -409.83781 0 19400 -409.83781 -409.83781 0.8057296 1.2028951 0.94254661 0.27174711 -409.83781 0 19492 -409.83781 -409.83781 0.016280306 0.0096509432 0.019281983 0.019907994 -409.83781 0 Loop time of 19.3159 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 = -409.837793937 -409.837814093 -409.837814093 Force two-norm initial, final = 0.120703 2.96106e-05 Force max component initial, final = 0.0810481 1.69198e-05 Final line search alpha, max atom move = 1 1.69198e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 94.24 Neigh | 0.049093 | 0.049093 | 0.049093 | 0.0 | 0.25 Comm | 0.26867 | 0.26867 | 0.26867 | 0.0 | 1.39 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.01 Other | | 0.794 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19492 -409.82942 -409.82942 17.561349 -89.625313 68.034962 74.274398 -409.82942 0 19500 -409.82943 -409.82943 -1.9592043 16.920099 -2.1394128 -20.658299 -409.82943 0 19600 -409.82944 -409.82944 0.37366518 1.5481064 0.63771093 -1.0648217 -409.82944 0 19700 -409.82944 -409.82944 0.14214114 0.30058614 0.078506676 0.047330615 -409.82944 0 19800 -409.82944 -409.82944 0.0026576132 0.018165456 -0.014376228 0.0041836117 -409.82944 0 19900 -409.82944 -409.82944 -8.7904564e-05 -0.00015028505 -0.00032466885 0.00021124021 -409.82944 0 19969 -409.82944 -409.82944 1.1281335e-07 -8.1820044e-07 7.875795e-07 3.6906098e-07 -409.82944 0 Loop time of 21.7429 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 = -409.829419617 -409.829439017 -409.829439017 Force two-norm initial, final = 0.116495 1.18882e-09 Force max component initial, final = 0.0761745 6.95446e-10 Final line search alpha, max atom move = 1 6.95446e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.519 | 20.519 | 20.519 | 0.0 | 94.37 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.57 Comm | 0.3608 | 0.3608 | 0.3608 | 0.0 | 1.66 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.10 Other | | 0.7188 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 19969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19969 -409.82124 -409.82124 15.680699 -89.915382 65.109215 71.848265 -409.82124 0 20000 -409.82126 -409.82126 -0.21848921 3.3348387 -1.804235 -2.1860713 -409.82126 0 20100 -409.82126 -409.82126 -0.38044301 -0.55116745 -0.29264016 -0.29752141 -409.82126 0 20179 -409.82126 -409.82126 0.00054349071 0.0017186813 0.0007847469 -0.00087295612 -409.82126 0 Loop time of 9.57997 on 1 procs for 210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821243128 -409.821261493 -409.821261493 Force two-norm initial, final = 0.114234 4.43786e-06 Force max component initial, final = 0.076422 1.46085e-06 Final line search alpha, max atom move = 1 1.46085e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0137 | 9.0137 | 9.0137 | 0.0 | 94.09 Neigh | 0.049229 | 0.049229 | 0.049229 | 0.0 | 0.51 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 1.26 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.01 Other | | 0.396 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20179 -409.81328 -409.81328 15.279575 -85.56584 61.417117 69.987448 -409.81328 0 20200 -409.8133 -409.8133 11.715733 3.0161115 23.689938 8.4411481 -409.8133 0 20300 -409.8133 -409.8133 -0.074772726 0.31430399 0.033162371 -0.57178454 -409.8133 0 20389 -409.8133 -409.8133 0.00053525961 0.00064400814 -0.00031693531 0.001278706 -409.8133 0 Loop time of 9.64264 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 = -409.813283945 -409.813301224 -409.813301224 Force two-norm initial, final = 0.10931 2.52197e-06 Force max component initial, final = 0.0727261 1.08681e-06 Final line search alpha, max atom move = 1 1.08681e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9901 | 8.9901 | 8.9901 | 0.0 | 93.23 Neigh | 0.11463 | 0.11463 | 0.11463 | 0.0 | 1.19 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 1.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.01 Other | | 0.4285 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 20389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20389 -409.80556 -409.80556 14.837192 -82.045657 58.639036 67.918196 -409.80556 0 20400 -409.80558 -409.80558 -2.6643969 -14.755404 -2.1942945 8.9565081 -409.80558 0 20500 -409.80558 -409.80558 0.12584115 -0.41408937 0.20984248 0.58177035 -409.80558 0 20600 -409.80558 -409.80558 0.0001731568 -8.7841441e-05 2.084559e-05 0.00058646625 -409.80558 0 20700 -409.80558 -409.80558 -2.7450396e-05 -1.8962781e-05 -5.1503229e-06 -5.8238084e-05 -409.80558 0 20763 -409.80558 -409.80558 -1.341077e-06 -1.5369783e-05 -1.3445197e-05 2.4791749e-05 -409.80558 0 Loop time of 17.0402 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 = -409.805564807 -409.805580988 -409.805580988 Force two-norm initial, final = 0.105129 2.83465e-08 Force max component initial, final = 0.0697349 2.10716e-08 Final line search alpha, max atom move = 1 2.10716e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.066 | 16.066 | 16.066 | 0.0 | 94.28 Neigh | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.70 Comm | 0.24389 | 0.24389 | 0.24389 | 0.0 | 1.43 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.6105 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20763 -409.79811 -409.79811 17.293794 -74.410083 58.027079 68.264385 -409.79811 0 20800 -409.79813 -409.79813 -0.84479233 -1.7459529 -0.70655777 -0.081866322 -409.79813 0 20900 -409.79813 -409.79813 -0.041787104 -0.047261034 0.0053744776 -0.083474757 -409.79813 0 21000 -409.79813 -409.79813 0.014390492 0.022439169 0.0052907964 0.01544151 -409.79813 0 21100 -409.79813 -409.79813 -0.00077508987 -0.00068309191 -0.00051972545 -0.0011224523 -409.79813 0 21200 -409.79813 -409.79813 -1.2794202e-07 -1.2086195e-07 -6.8062351e-08 -1.9490177e-07 -409.79813 0 21256 -409.79813 -409.79813 -5.1139566e-09 -7.5199368e-09 -2.6733803e-08 1.891187e-08 -409.79813 0 Loop time of 22.3529 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 = -409.798113367 -409.798128807 -409.798128807 Force two-norm initial, final = 0.100754 3.36246e-11 Force max component initial, final = 0.0632458 2.27224e-11 Final line search alpha, max atom move = 1 2.27224e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.086 | 21.086 | 21.086 | 0.0 | 94.33 Neigh | 0.073681 | 0.073681 | 0.073681 | 0.0 | 0.33 Comm | 0.27658 | 0.27658 | 0.27658 | 0.0 | 1.24 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.9152 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21256 -409.79095 -409.79095 13.784637 -74.727268 52.944524 63.136654 -409.79095 0 21300 -409.79096 -409.79096 -1.2165684 -2.7660971 -2.3603895 1.4767813 -409.79096 0 21400 -409.79096 -409.79096 0.039380756 -0.014714239 -0.015472214 0.14832872 -409.79096 0 21500 -409.79096 -409.79096 -0.033830494 -0.011759059 -0.028675966 -0.061056458 -409.79096 0 21600 -409.79096 -409.79096 0.0020707549 -0.0063494368 -0.0090378369 0.021599538 -409.79096 0 21700 -409.79096 -409.79096 -6.207006e-08 -5.1201173e-07 -1.5197749e-07 4.7777904e-07 -409.79096 0 21800 -409.79096 -409.79096 -9.1931948e-09 6.0126811e-08 -1.5009617e-07 6.238978e-08 -409.79096 0 21900 -409.79096 -409.79096 7.9575313e-09 2.2672413e-09 4.5592103e-09 1.7046142e-08 -409.79096 0 21945 -409.79096 -409.79096 1.7870207e-09 -4.3756942e-10 5.8301176e-09 -3.1486212e-11 -409.79096 0 Loop time of 32.477 on 1 procs for 689 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 = -409.790949116 -409.790962987 -409.790962987 Force two-norm initial, final = 0.0962354 6.47269e-12 Force max component initial, final = 0.0635162 4.95537e-12 Final line search alpha, max atom move = 1 4.95537e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.761 | 30.761 | 30.761 | 0.0 | 94.72 Neigh | 0.069433 | 0.069433 | 0.069433 | 0.0 | 0.21 Comm | 0.31401 | 0.31401 | 0.31401 | 0.0 | 0.97 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.309 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21945 -409.78409 -409.78409 13.217263 -70.905638 50.066323 60.491104 -409.78409 0 22000 -409.7841 -409.7841 -0.14281895 0.4649935 -1.5901841 0.69673373 -409.7841 0 22100 -409.7841 -409.7841 -0.016021891 0.21859254 -0.18753475 -0.079123459 -409.7841 0 22200 -409.7841 -409.7841 0.163102 -0.010360225 0.26624808 0.23341814 -409.7841 0 22300 -409.7841 -409.7841 0.046650912 0.03388195 0.087638226 0.01843256 -409.7841 0 22374 -409.7841 -409.7841 0.00014784637 0.00013339178 7.3846591e-05 0.00023630074 -409.7841 0 Loop time of 20.7971 on 1 procs for 429 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 = -409.784088613 -409.7841013 -409.7841013 Force two-norm initial, final = 0.0915551 8.39984e-07 Force max component initial, final = 0.0602685 2.00849e-07 Final line search alpha, max atom move = 1 2.00849e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 93.95 Neigh | 0.069672 | 0.069672 | 0.069672 | 0.0 | 0.34 Comm | 0.21446 | 0.21446 | 0.21446 | 0.0 | 1.03 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.9715 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22374 -409.77755 -409.77755 15.571356 -65.410904 48.422178 63.702794 -409.77755 0 22400 -409.77756 -409.77756 -0.84737661 0.0542496 -1.7985121 -0.79786737 -409.77756 0 22500 -409.77757 -409.77757 0.25434727 0.38582081 0.11378141 0.2634396 -409.77757 0 22600 -409.77757 -409.77757 0.0035215136 0.0023710832 0.004296515 0.0038969426 -409.77757 0 22700 -409.77757 -409.77757 2.9034973e-05 4.2705176e-05 8.1322032e-05 -3.6922289e-05 -409.77757 0 22800 -409.77757 -409.77757 3.7851348e-07 9.0005201e-08 6.940395e-07 3.5149574e-07 -409.77757 0 22891 -409.77757 -409.77757 4.8515239e-09 8.634934e-09 3.3831025e-09 2.5365352e-09 -409.77757 0 Loop time of 25.0328 on 1 procs for 517 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 = -409.77755318 -409.777565277 -409.777565277 Force two-norm initial, final = 0.0893808 8.70778e-12 Force max component initial, final = 0.0555987 7.33993e-12 Final line search alpha, max atom move = 1 7.33993e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.639 | 23.639 | 23.639 | 0.0 | 94.43 Neigh | 0.17651 | 0.17651 | 0.17651 | 0.0 | 0.71 Comm | 0.31096 | 0.31096 | 0.31096 | 0.0 | 1.24 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.09 Other | | 0.884 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22891 -409.77136 -409.77136 11.94943 -63.004061 44.210436 54.641915 -409.77136 0 22900 -409.77137 -409.77137 -4.4724684 -2.2627121 -7.949297 -3.205396 -409.77137 0 23000 -409.77137 -409.77137 -0.016345868 -0.12056209 -0.0065104913 0.078034976 -409.77137 0 23100 -409.77137 -409.77137 -0.0013614989 -0.0058222925 -0.0048000855 0.0065378814 -409.77137 0 23200 -409.77137 -409.77137 -0.00050876167 0.0040598084 -0.0013321666 -0.0042539268 -409.77137 0 23300 -409.77137 -409.77137 0.00014298096 0.00014319318 0.00014273619 0.00014301352 -409.77137 0 23400 -409.77137 -409.77137 6.2417213e-09 2.7707621e-08 -2.8199985e-08 1.9217527e-08 -409.77137 0 23454 -409.77137 -409.77137 4.4140137e-09 1.0724031e-08 -6.4331533e-10 3.1613254e-09 -409.77137 0 Loop time of 27.1046 on 1 procs for 563 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 = -409.771362204 -409.771372511 -409.771372511 Force two-norm initial, final = 0.0817241 1.80321e-11 Force max component initial, final = 0.0535535 9.11579e-12 Final line search alpha, max atom move = 1 9.11579e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.712 | 25.712 | 25.712 | 0.0 | 94.86 Neigh | 0.053445 | 0.053445 | 0.053445 | 0.0 | 0.20 Comm | 0.30638 | 0.30638 | 0.30638 | 0.0 | 1.13 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 1.031 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 23454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23454 -409.76553 -409.76553 11.277848 -58.938136 41.252942 51.518738 -409.76553 0 23500 -409.76554 -409.76554 -0.23499704 1.2503121 -0.69890898 -1.2563943 -409.76554 0 23600 -409.76554 -409.76554 0.22599949 0.46750483 0.23732004 -0.026826416 -409.76554 0 23700 -409.76554 -409.76554 0.19505141 0.4627509 0.20689555 -0.08449223 -409.76554 0 23800 -409.76554 -409.76554 0.040651244 0.087609007 0.10627136 -0.071926636 -409.76554 0 23900 -409.76554 -409.76554 2.8633776e-06 -3.6777819e-05 -1.3607935e-05 5.8975887e-05 -409.76554 0 24000 -409.76554 -409.76554 1.630316e-07 -4.1270269e-07 1.0572555e-06 -1.5545798e-07 -409.76554 0 24100 -409.76554 -409.76554 3.5360912e-09 1.2692792e-08 -2.1482671e-09 6.3748643e-11 -409.76554 0 24191 -409.76554 -409.76554 -6.5501782e-10 -4.1431705e-09 -1.9150046e-09 4.0931216e-09 -409.76554 0 Loop time of 35.2135 on 1 procs for 737 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 = -409.765527754 -409.765536898 -409.765536898 Force two-norm initial, final = 0.0766279 5.89004e-12 Force max component initial, final = 0.0500979 3.52186e-12 Final line search alpha, max atom move = 1 3.52186e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.382 | 33.382 | 33.382 | 0.0 | 94.80 Neigh | 0.065551 | 0.065551 | 0.065551 | 0.0 | 0.19 Comm | 0.45576 | 0.45576 | 0.45576 | 0.0 | 1.29 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.11 Other | | 1.272 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24191 -409.76007 -409.76007 10.576127 -54.80246 38.273343 48.257497 -409.76007 0 24200 -409.76007 -409.76007 -3.5733748 -1.9905237 -6.6438358 -2.0857649 -409.76007 0 24300 -409.76007 -409.76007 -0.1211222 -0.24281811 -0.17883976 0.058291265 -409.76007 0 24400 -409.76007 -409.76007 -0.02593602 -0.0048512241 -0.030929649 -0.042027189 -409.76007 0 24500 -409.76007 -409.76007 -0.0002957692 -0.00016531178 0.0010699631 -0.0017919589 -409.76007 0 24600 -409.76007 -409.76007 0.00017741028 -0.00021234049 -5.7198335e-05 0.00080176965 -409.76007 0 24700 -409.76007 -409.76007 -2.4654328e-07 -1.065038e-07 -3.9894655e-07 -2.3417949e-07 -409.76007 0 24775 -409.76007 -409.76007 -3.0923863e-09 -3.9280277e-09 -2.6825461e-09 -2.666585e-09 -409.76007 0 Loop time of 27.9605 on 1 procs for 584 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 = -409.760065693 -409.760073706 -409.760073706 Force two-norm initial, final = 0.0714115 6.2778e-12 Force max component initial, final = 0.0465829 3.339e-12 Final line search alpha, max atom move = 1 3.339e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.253 | 26.253 | 26.253 | 0.0 | 93.89 Neigh | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.41 Comm | 0.54807 | 0.54807 | 0.54807 | 0.0 | 1.96 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 1.042 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24775 -409.75499 -409.75499 9.8465861 -50.602783 35.273722 44.868819 -409.75499 0 24800 -409.755 -409.755 -0.3873613 2.1288775 -1.9159856 -1.3749758 -409.755 0 24900 -409.755 -409.755 -0.15894271 -0.52069072 0.22352328 -0.1796607 -409.755 0 25000 -409.755 -409.755 -0.0073376486 0.002161466 -0.017706602 -0.0064678095 -409.755 0 25100 -409.755 -409.755 8.9891208e-05 -0.00012760411 0.00036275717 3.4520564e-05 -409.755 0 25200 -409.755 -409.755 -5.0858462e-09 2.1566657e-08 -6.7689115e-08 3.086492e-08 -409.755 0 25204 -409.755 -409.755 -3.5319901e-08 -5.2173552e-07 1.2751598e-07 2.8825984e-07 -409.755 0 Loop time of 20.5812 on 1 procs for 429 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 = -409.754990083 -409.754997007 -409.754997007 Force two-norm initial, final = 0.0660841 5.21439e-10 Force max component initial, final = 0.0430135 4.43501e-10 Final line search alpha, max atom move = 1 4.43501e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 94.19 Neigh | 0.074683 | 0.074683 | 0.074683 | 0.0 | 0.36 Comm | 0.32719 | 0.32719 | 0.32719 | 0.0 | 1.59 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.01 Other | | 0.7923 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25204 -409.75031 -409.75031 9.0915346 -46.344757 32.256076 41.363284 -409.75031 0 25300 -409.75032 -409.75032 -1.0901253 -0.60726308 -1.6120615 -1.0510514 -409.75032 0 25400 -409.75032 -409.75032 0.19201015 -0.30743578 0.25353342 0.62993282 -409.75032 0 25500 -409.75032 -409.75032 0.0010676174 0.0078794088 0.016674587 -0.021351143 -409.75032 0 25600 -409.75032 -409.75032 0.00073694916 0.0030464576 0.0017474644 -0.0025830746 -409.75032 0 25700 -409.75032 -409.75032 2.1882392e-06 2.2129418e-06 2.0905721e-06 2.2612036e-06 -409.75032 0 25800 -409.75032 -409.75032 -1.604051e-07 1.6154833e-08 -3.0851254e-07 -1.8885761e-07 -409.75032 0 25831 -409.75032 -409.75032 1.8526774e-08 3.4089008e-09 3.4602696e-08 1.7568724e-08 -409.75032 0 Loop time of 29.0698 on 1 procs for 627 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 = -409.750313799 -409.750319687 -409.750319687 Force two-norm initial, final = 0.0606552 3.67237e-11 Force max component initial, final = 0.0393944 2.94131e-11 Final line search alpha, max atom move = 1 2.94131e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.512 | 27.512 | 27.512 | 0.0 | 94.64 Neigh | 0.069835 | 0.069835 | 0.069835 | 0.0 | 0.24 Comm | 0.44003 | 0.44003 | 0.44003 | 0.0 | 1.51 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.01 Other | | 1.047 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25831 -409.74605 -409.74605 8.3132701 -42.033935 29.222324 37.751421 -409.74605 0 25900 -409.74605 -409.74605 -0.30066493 -0.66946671 0.11969982 -0.3522279 -409.74605 0 26000 -409.74605 -409.74605 -0.057560643 -0.16805078 -0.14894134 0.14431019 -409.74605 0 26100 -409.74605 -409.74605 -0.016986529 0.035138082 -0.069371665 -0.016726005 -409.74605 0 26181 -409.74605 -409.74605 0.00057016599 0.0001150187 0.00017441615 0.0014210631 -409.74605 0 Loop time of 15.8307 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746048545 -409.746053459 -409.746053459 Force two-norm initial, final = 0.055134 1.55424e-06 Force max component initial, final = 0.0357303 1.20795e-06 Final line search alpha, max atom move = 1 1.20795e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 94.50 Neigh | 0.069571 | 0.069571 | 0.069571 | 0.0 | 0.44 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.08 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.00 Other | | 0.6282 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26181 -409.7422 -409.7422 7.5146484 -37.675669 26.174484 34.04513 -409.7422 0 26200 -409.74221 -409.74221 -2.8387077 -8.0944019 1.1491606 -1.5708817 -409.74221 0 26300 -409.74221 -409.74221 0.056711725 0.21086742 -0.075001923 0.034269676 -409.74221 0 26365 -409.74221 -409.74221 0.0044956989 0.0017911257 0.0099991139 0.0016968572 -409.74221 0 Loop time of 8.26957 on 1 procs for 184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742204861 -409.742208872 -409.742208872 Force two-norm initial, final = 0.0495308 9.2881e-06 Force max component initial, final = 0.0320258 8.4996e-06 Final line search alpha, max atom move = 1 8.4996e-06 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7692 | 7.7692 | 7.7692 | 0.0 | 93.95 Neigh | 0.073542 | 0.073542 | 0.073542 | 0.0 | 0.89 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.47 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Other | | 0.305 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26365 -409.73879 -409.73879 7.4382166 -32.871476 24.837474 30.348652 -409.73879 0 26400 -409.7388 -409.7388 -0.44205865 1.311881 -1.3083492 -1.3297078 -409.7388 0 26500 -409.7388 -409.7388 -0.024672612 -0.013222637 -0.040717915 -0.020077283 -409.7388 0 26600 -409.7388 -409.7388 0.00028398782 0.00058724403 -0.00033984081 0.00060456024 -409.7388 0 26700 -409.7388 -409.7388 0.0002249143 0.00011712363 0.00010094113 0.00045667815 -409.7388 0 26800 -409.7388 -409.7388 -1.4074964e-07 -9.1740634e-08 -2.2367372e-07 -1.0683458e-07 -409.7388 0 26829 -409.7388 -409.7388 7.6274601e-09 2.3611537e-08 1.45182e-08 -1.5247357e-08 -409.7388 0 Loop time of 20.97 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 = -409.738793053 -409.738796264 -409.738796264 Force two-norm initial, final = 0.0443636 3.89672e-11 Force max component initial, final = 0.0279422 2.00713e-11 Final line search alpha, max atom move = 1 2.00713e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 95.32 Neigh | 0.045076 | 0.045076 | 0.045076 | 0.0 | 0.21 Comm | 0.25279 | 0.25279 | 0.25279 | 0.0 | 1.21 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.01 Other | | 0.6821 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26829 -409.73582 -409.73582 5.8561371 -28.839806 20.026866 26.381352 -409.73582 0 26900 -409.73582 -409.73582 -0.032090225 -0.068857979 0.084746827 -0.11215952 -409.73582 0 27000 -409.73582 -409.73582 0.021911321 0.032819492 0.022945595 0.0099688769 -409.73582 0 27100 -409.73582 -409.73582 0.003737544 0.013000615 0.0064824084 -0.0082703918 -409.73582 0 27200 -409.73582 -409.73582 0.0008311197 0.00093241429 0.00074709121 0.0008138536 -409.73582 0 27300 -409.73582 -409.73582 3.2712851e-08 3.9250264e-08 7.38165e-08 -1.4928211e-08 -409.73582 0 27316 -409.73582 -409.73582 1.4453121e-07 2.5607649e-07 5.2427053e-08 1.250901e-07 -409.73582 0 Loop time of 22.3108 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735820734 -409.735823187 -409.735823187 Force two-norm initial, final = 0.0381057 2.50253e-10 Force max component initial, final = 0.0245153 2.17682e-10 Final line search alpha, max atom move = 1 2.17682e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.981 | 20.981 | 20.981 | 0.0 | 94.04 Neigh | 0.04916 | 0.04916 | 0.04916 | 0.0 | 0.22 Comm | 0.33045 | 0.33045 | 0.33045 | 0.0 | 1.48 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.9481 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27316 -409.73329 -409.73329 5.0078034 -24.371711 16.946625 22.448497 -409.73329 0 27400 -409.7333 -409.7333 0.27139008 1.187549 -0.56145722 0.1880785 -409.7333 0 27500 -409.7333 -409.7333 0.26496279 0.30531363 0.4648639 0.024710849 -409.7333 0 27600 -409.7333 -409.7333 -0.059878857 -0.080768938 -0.091790155 -0.007077479 -409.7333 0 27604 -409.7333 -409.7333 0.065479119 0.015229181 0.057594873 0.1236133 -409.7333 0 Loop time of 13.2182 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 = -409.733294702 -409.733296513 -409.733296513 Force two-norm initial, final = 0.0323112 0.000118159 Force max component initial, final = 0.0207173 0.000105078 Final line search alpha, max atom move = 1 0.000105078 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 94.32 Neigh | 0.049367 | 0.049367 | 0.049367 | 0.0 | 0.37 Comm | 0.2316 | 0.2316 | 0.2316 | 0.0 | 1.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.4691 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27604 -409.73122 -409.73122 3.4560771 -20.616298 13.075323 17.909206 -409.73122 0 27700 -409.73123 -409.73123 0.10759438 0.52618439 -0.34728919 0.14388794 -409.73123 0 27800 -409.73123 -409.73123 -0.00329465 0.013151097 -0.019578747 -0.0034563005 -409.73123 0 27900 -409.73123 -409.73123 0.00023649604 0.00045255538 0.00010034878 0.00015658397 -409.73123 0 28000 -409.73123 -409.73123 1.8322721e-06 2.1740591e-06 4.5496329e-07 2.8677938e-06 -409.73123 0 28077 -409.73123 -409.73123 -1.7187534e-09 -3.7271049e-09 3.070713e-09 -4.4998682e-09 -409.73123 0 Loop time of 21.5759 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 = -409.731223941 -409.731225195 -409.731225195 Force two-norm initial, final = 0.0263199 8.46492e-12 Force max component initial, final = 0.017525 3.82513e-12 Final line search alpha, max atom move = 1 3.82513e-12 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 94.23 Neigh | 0.024598 | 0.024598 | 0.024598 | 0.0 | 0.11 Comm | 0.29203 | 0.29203 | 0.29203 | 0.0 | 1.35 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.01 Other | | 0.9267 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 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 : 28077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28077 -409.72961 -409.72961 3.2577064 -15.368938 10.721604 14.420453 -409.72961 0 28100 -409.72961 -409.72961 0.033330447 0.021895816 -0.16425266 0.24234818 -409.72961 0 28200 -409.72961 -409.72961 0.40812285 0.41322327 0.18611278 0.62503251 -409.72961 0 28300 -409.72961 -409.72961 0.058636614 0.12221342 0.040666273 0.013030147 -409.72961 0 28400 -409.72961 -409.72961 -0.00039272054 0.0034906101 0.0012702615 -0.0059390332 -409.72961 0 28500 -409.72961 -409.72961 -6.8492434e-06 0.0013131551 -0.00087949477 -0.00045420803 -409.72961 0 28600 -409.72961 -409.72961 -3.0755647e-08 -4.4672774e-08 -7.8557775e-08 3.0963608e-08 -409.72961 0 28608 -409.72961 -409.72961 4.5467612e-08 7.2730941e-08 9.2825208e-09 5.4389373e-08 -409.72961 0 Loop time of 24.1422 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 = -409.729611345 -409.729612174 -409.729612174 Force two-norm initial, final = 0.0205891 7.80156e-11 Force max component initial, final = 0.0130645 6.18262e-11 Final line search alpha, max atom move = 1 6.18262e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.917 | 22.917 | 22.917 | 0.0 | 94.92 Neigh | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.10 Comm | 0.32095 | 0.32095 | 0.32095 | 0.0 | 1.33 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.878 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 28608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28608 -409.72846 -409.72846 5.3363091 -9.2627789 8.8855213 16.386185 -409.72846 0 28700 -409.72846 -409.72846 -0.62411344 -1.2052457 -0.83173354 0.1646389 -409.72846 0 28800 -409.72846 -409.72846 0.084007818 0.11619445 -0.37048825 0.50631725 -409.72846 0 28900 -409.72846 -409.72846 -0.0016621344 0.0018348409 0.0063341329 -0.013155377 -409.72846 0 29000 -409.72846 -409.72846 -0.00046859662 -0.00047109101 -0.00046854148 -0.00046615737 -409.72846 0 29100 -409.72846 -409.72846 -1.5267881e-07 -1.9527264e-07 -7.1605246e-08 -1.9115855e-07 -409.72846 0 29119 -409.72846 -409.72846 5.3098679e-08 1.615857e-07 1.0357649e-07 -1.0586614e-07 -409.72846 0 Loop time of 23.1718 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 = -409.728462165 -409.728462898 -409.728462898 Force two-norm initial, final = 0.0180634 2.02026e-10 Force max component initial, final = 0.0139293 1.37359e-10 Final line search alpha, max atom move = 1 1.37359e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 94.44 Neigh | 0.020539 | 0.020539 | 0.020539 | 0.0 | 0.09 Comm | 0.36699 | 0.36699 | 0.36699 | 0.0 | 1.58 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.01 Other | | 0.8995 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 29119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29119 -409.72778 -409.72778 1.474337 -6.2970466 4.5100475 6.2100102 -409.72778 0 29200 -409.72778 -409.72778 0.027175194 0.025877393 0.030968148 0.024680041 -409.72778 0 29300 -409.72778 -409.72778 0.00012268522 0.00063876033 -0.00058265019 0.00031194551 -409.72778 0 29400 -409.72778 -409.72778 1.721726e-07 1.2205887e-07 6.4389793e-07 -2.4943901e-07 -409.72778 0 29500 -409.72778 -409.72778 -5.6567168e-08 -6.4409457e-08 -5.8942125e-08 -4.6349922e-08 -409.72778 0 29517 -409.72778 -409.72778 -2.3648393e-09 -5.4273372e-09 -2.0667407e-08 1.9000226e-08 -409.72778 0 Loop time of 18.0412 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727779116 -409.727779391 -409.727779391 Force two-norm initial, final = 0.00883515 4.14973e-11 Force max component initial, final = 0.0053529 1.75686e-11 Final line search alpha, max atom move = 1 1.75686e-11 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.051 | 17.051 | 17.051 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27352 | 0.27352 | 0.27352 | 0.0 | 1.52 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.01 Other | | 0.7156 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29517 -409.72756 -409.72756 0.58887449 -1.7490123 1.4080002 2.1076355 -409.72756 0 29600 -409.72756 -409.72756 -0.030072413 0.041455939 -0.042022395 -0.089650783 -409.72756 0 29693 -409.72756 -409.72756 -0.0069569617 -0.0049046476 -0.0051871725 -0.010779065 -409.72756 0 Loop time of 8.28544 on 1 procs for 176 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 = -409.727560917 -409.727561084 -409.727561084 Force two-norm initial, final = 0.00334108 1.23795e-05 Force max component initial, final = 0.00179163 9.16291e-06 Final line search alpha, max atom move = 1 9.16291e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9608 | 7.9608 | 7.9608 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075779 | 0.075779 | 0.075779 | 0.0 | 0.91 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Other | | 0.2484 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29693 -409.72781 -409.72781 -0.30435232 2.7951201 -1.6991285 -2.0090486 -409.72781 0 29700 -409.72781 -409.72781 0.68478329 0.49575936 0.61342052 0.94517 -409.72781 0 29800 -409.72781 -409.72781 0.0071380799 -0.042365999 -0.091059029 0.15483927 -409.72781 0 29900 -409.72781 -409.72781 -0.11165735 -0.15495222 -0.11933489 -0.060684954 -409.72781 0 30000 -409.72781 -409.72781 -0.0018329736 0.0085068791 0.007235566 -0.021241366 -409.72781 0 30010 -409.72781 -409.72781 0.0141697 0.022939656 0.015786945 0.0037824987 -409.72781 0 Loop time of 15.3095 on 1 procs for 317 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 = -409.727808255 -409.727808426 -409.727808426 Force two-norm initial, final = 0.00388834 3.0462e-05 Force max component initial, final = 0.00237604 1.95002e-05 Final line search alpha, max atom move = 1 1.95002e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.591 | 14.591 | 14.591 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.76 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.01 Other | | 0.6001 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30010 -409.72852 -409.72852 -1.1680993 7.3680346 -4.7785261 -6.0938065 -409.72852 0 30100 -409.72852 -409.72852 -0.722085 -0.82377132 -0.36044571 -0.98203796 -409.72852 0 30200 -409.72852 -409.72852 0.0020575807 0.0035415335 0.0044077052 -0.0017764967 -409.72852 0 30233 -409.72852 -409.72852 -0.0020702832 -0.0023232134 -0.0020838651 -0.001803771 -409.72852 0 Loop time of 10.7651 on 1 procs for 223 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 = -409.728520479 -409.728520822 -409.728520822 Force two-norm initial, final = 0.00948238 3.63216e-06 Force max component initial, final = 0.00626331 1.97487e-06 Final line search alpha, max atom move = 1 1.97487e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.94 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.01 Other | | 0.6524 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30233 -409.7297 -409.7297 -6.1884535 7.8604053 -11.101161 -15.324605 -409.7297 0 30300 -409.7297 -409.7297 -0.055017505 0.0017787574 -0.034837459 -0.13199381 -409.7297 0 30400 -409.7297 -409.7297 -0.18613712 -0.53338155 -0.22449877 0.19946895 -409.7297 0 30500 -409.7297 -409.7297 -0.055394616 -0.10630814 -0.05517372 -0.0047019866 -409.7297 0 30540 -409.7297 -409.7297 -0.0084725755 0.019644821 -0.077849015 0.032786468 -409.7297 0 Loop time of 14.827 on 1 procs for 307 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 = -409.72970421 -409.729704914 -409.729704914 Force two-norm initial, final = 0.017801 7.61845e-05 Force max component initial, final = 0.0130269 6.61766e-05 Final line search alpha, max atom move = 1 6.61766e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 94.56 Neigh | 0.049397 | 0.049397 | 0.049397 | 0.0 | 0.33 Comm | 0.21282 | 0.21282 | 0.21282 | 0.0 | 1.44 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.01 Other | | 0.5439 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30540 -409.73135 -409.73135 -3.0018982 16.389315 -11.104024 -14.290985 -409.73135 0 30600 -409.73135 -409.73135 -0.042882284 0.34367941 -0.062592391 -0.40973387 -409.73135 0 30700 -409.73135 -409.73135 -0.093729231 -0.096742533 -0.19170008 0.0072549165 -409.73135 0 30800 -409.73135 -409.73135 0.015901488 0.0078312322 0.020243077 0.019630154 -409.73135 0 30841 -409.73135 -409.73135 0.0031563268 0.0032792976 -0.0039321757 0.010121859 -409.73135 0 Loop time of 14.4668 on 1 procs for 301 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 = -409.731351095 -409.731351951 -409.731351951 Force two-norm initial, final = 0.0212559 1.08096e-05 Force max component initial, final = 0.0139319 8.60421e-06 Final line search alpha, max atom move = 1 8.60421e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 95.50 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.17 Comm | 0.17513 | 0.17513 | 0.17513 | 0.0 | 1.21 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.01 Other | | 0.4501 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 30841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30841 -409.73346 -409.73346 -4.6050466 20.472768 -15.856391 -18.431517 -409.73346 0 30900 -409.73346 -409.73346 0.36412079 0.10157705 1.129068 -0.13828265 -409.73346 0 31000 -409.73346 -409.73346 -0.015450763 -0.071641196 -0.014104593 0.0393935 -409.73346 0 31100 -409.73346 -409.73346 0.0015140365 0.009183311 0.010927008 -0.015568209 -409.73346 0 31200 -409.73346 -409.73346 5.1827586e-06 -0.00027385639 -0.00097480322 0.0012642079 -409.73346 0 31300 -409.73346 -409.73346 -3.0165046e-08 -7.5890251e-08 -2.4147938e-08 9.5430521e-09 -409.73346 0 31325 -409.73346 -409.73346 6.9472842e-09 1.0850175e-08 3.9176911e-09 6.0739862e-09 -409.73346 0 Loop time of 23.3297 on 1 procs for 484 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 = -409.733455199 -409.733456527 -409.733456527 Force two-norm initial, final = 0.0276063 4.38791e-11 Force max component initial, final = 0.017403 9.22316e-12 Final line search alpha, max atom move = 1 9.22316e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.973 | 21.973 | 21.973 | 0.0 | 94.18 Neigh | 0.049261 | 0.049261 | 0.049261 | 0.0 | 0.21 Comm | 0.3593 | 0.3593 | 0.3593 | 0.0 | 1.54 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.9467 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31325 -409.73601 -409.73601 -4.725179 25.352158 -17.209768 -22.317927 -409.73601 0 31400 -409.73601 -409.73601 -0.046639208 -0.78913926 0.22116112 0.42806052 -409.73601 0 31500 -409.73601 -409.73601 -0.01339673 -0.034528257 -0.0038405439 -0.0018213876 -409.73601 0 31600 -409.73601 -409.73601 -0.0027069596 -0.0018161854 -0.003810362 -0.0024943315 -409.73601 0 31700 -409.73601 -409.73601 8.8735485e-05 4.6128506e-05 0.00013442177 8.5656176e-05 -409.73601 0 31766 -409.73601 -409.73601 -2.0453672e-08 -1.7565029e-08 -2.3178904e-08 -2.0617082e-08 -409.73601 0 Loop time of 21.3108 on 1 procs for 441 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 = -409.736010996 -409.736012852 -409.736012852 Force two-norm initial, final = 0.0329111 4.14672e-11 Force max component initial, final = 0.0215507 1.97034e-11 Final line search alpha, max atom move = 1 1.97034e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.304 | 20.304 | 20.304 | 0.0 | 95.28 Neigh | 0.065883 | 0.065883 | 0.065883 | 0.0 | 0.31 Comm | 0.2806 | 0.2806 | 0.2806 | 0.0 | 1.32 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.01 Other | | 0.6588 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31766 -409.73901 -409.73901 -5.5705777 29.802814 -20.280868 -26.233679 -409.73901 0 31800 -409.73901 -409.73901 -0.45028442 0.29780626 -0.64105203 -1.0076075 -409.73901 0 31900 -409.73901 -409.73901 -0.042346174 0.10609537 -0.013308205 -0.21982569 -409.73901 0 32000 -409.73901 -409.73901 -0.074642117 -0.092159561 -0.033183105 -0.098583684 -409.73901 0 32058 -409.73901 -409.73901 -0.010818439 -0.0035064938 -0.021511054 -0.0074377702 -409.73901 0 Loop time of 14.0776 on 1 procs for 292 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 = -409.739011989 -409.739014492 -409.739014492 Force two-norm initial, final = 0.0386842 1.97197e-05 Force max component initial, final = 0.0253339 1.82856e-05 Final line search alpha, max atom move = 1 1.82856e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 94.02 Neigh | 0.092302 | 0.092302 | 0.092302 | 0.0 | 0.66 Comm | 0.2736 | 0.2736 | 0.2736 | 0.0 | 1.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.01 Other | | 0.4756 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32058 -409.74245 -409.74245 -7.1563662 33.812392 -25.094659 -30.186832 -409.74245 0 32100 -409.74245 -409.74245 -0.050953206 -0.73561652 -1.9606111 2.543368 -409.74245 0 32200 -409.74245 -409.74245 0.38626646 -0.17286171 0.80130807 0.53035301 -409.74245 0 32300 -409.74245 -409.74245 0.14526271 0.073403643 0.24388746 0.11849702 -409.74245 0 32400 -409.74245 -409.74245 -0.077289471 0.023355468 -0.16480086 -0.090423022 -409.74245 0 32500 -409.74245 -409.74245 0.0013428173 -0.00076802475 -0.00026801239 0.0050644889 -409.74245 0 32600 -409.74245 -409.74245 1.3004137e-05 1.908753e-05 1.6431294e-05 3.4935855e-06 -409.74245 0 32700 -409.74245 -409.74245 3.1336285e-08 1.1519154e-07 2.6032663e-08 -4.7215352e-08 -409.74245 0 32788 -409.74245 -409.74245 -1.0959533e-08 -3.6516884e-08 -4.7149604e-10 4.1097801e-09 -409.74245 0 Loop time of 35.033 on 1 procs for 730 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 = -409.742451307 -409.742454574 -409.742454574 Force two-norm initial, final = 0.0449184 3.15998e-11 Force max component initial, final = 0.0287422 3.10405e-11 Final line search alpha, max atom move = 1 3.10405e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.007 | 33.007 | 33.007 | 0.0 | 94.22 Neigh | 0.074436 | 0.074436 | 0.074436 | 0.0 | 0.21 Comm | 0.48181 | 0.48181 | 0.48181 | 0.0 | 1.38 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.01 Other | | 1.468 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32788 -409.74632 -409.74632 -7.2211165 38.595783 -26.405469 -33.853664 -409.74632 0 32800 -409.74632 -409.74632 1.3857985 6.4368925 -3.9302133 1.6507162 -409.74632 0 32900 -409.74632 -409.74632 0.00099393201 0.061881687 0.029695138 -0.088595029 -409.74632 0 33000 -409.74632 -409.74632 0.0069729599 0.00889537 -0.0026871959 0.014710706 -409.74632 0 33100 -409.74632 -409.74632 7.7281638e-06 7.4383622e-06 1.1942808e-05 3.8033209e-06 -409.74632 0 33200 -409.74632 -409.74632 -8.189598e-07 1.7509989e-06 1.3018049e-06 -5.5096832e-06 -409.74632 0 33300 -409.74632 -409.74632 6.2877256e-10 2.0396833e-09 9.9697841e-10 -1.1503441e-09 -409.74632 0 33301 -409.74632 -409.74632 4.9342601e-10 3.7968113e-10 -1.6033648e-09 2.7039617e-09 -409.74632 0 Loop time of 24.9641 on 1 procs for 513 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 = -409.74632087 -409.746324938 -409.746324938 Force two-norm initial, final = 0.0500548 3.2868e-12 Force max component initial, final = 0.0328081 2.2985e-12 Final line search alpha, max atom move = 1 2.2985e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.013 | 24.013 | 24.013 | 0.0 | 96.19 Neigh | 0.091272 | 0.091272 | 0.091272 | 0.0 | 0.37 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.61 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 0.7067 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33301 -409.75061 -409.75061 -8.0158841 42.928526 -29.439865 -37.536314 -409.75061 0 33400 -409.75062 -409.75062 -0.20488551 0.64369175 -1.4521121 0.19376382 -409.75062 0 33500 -409.75062 -409.75062 -0.17998195 -0.069619875 -0.37642286 -0.093903126 -409.75062 0 33600 -409.75062 -409.75062 0.0027041334 0.0071578079 -0.0041430538 0.005097646 -409.75062 0 33700 -409.75062 -409.75062 -1.3802176e-05 4.9437155e-05 3.4333906e-05 -0.00012517759 -409.75062 0 33800 -409.75062 -409.75062 -2.7545726e-08 -5.8093088e-08 -4.7693494e-08 2.3149404e-08 -409.75062 0 33900 -409.75062 -409.75062 -3.1276932e-10 4.0552876e-09 -5.4264003e-09 4.3280472e-10 -409.75062 0 33941 -409.75062 -409.75062 -6.8196167e-09 -6.9773578e-10 -2.9163904e-09 -1.6844724e-08 -409.75062 0 Loop time of 30.7831 on 1 procs for 640 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 = -409.750610269 -409.750615242 -409.750615242 Force two-norm initial, final = 0.0556269 1.46732e-11 Force max component initial, final = 0.0364909 1.43188e-11 Final line search alpha, max atom move = 1 1.43188e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.314 | 29.314 | 29.314 | 0.0 | 95.23 Neigh | 0.096501 | 0.096501 | 0.096501 | 0.0 | 0.31 Comm | 0.44175 | 0.44175 | 0.44175 | 0.0 | 1.44 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 0.9292 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33941 -409.75531 -409.75531 -8.7892808 47.211474 -32.45862 -41.120696 -409.75531 0 34000 -409.75531 -409.75531 0.030510323 -0.91821774 0.28067608 0.72907263 -409.75531 0 34100 -409.75531 -409.75531 0.0478678 0.090414597 0.0049700829 0.048218721 -409.75531 0 34200 -409.75531 -409.75531 -0.0024389438 -0.0028228429 -0.00019355166 -0.0043004369 -409.75531 0 34300 -409.75531 -409.75531 4.7307458e-05 0.0029323401 -0.0020186902 -0.00077172749 -409.75531 0 34400 -409.75531 -409.75531 3.1470954e-08 1.4457157e-07 1.3132519e-07 -1.8148389e-07 -409.75531 0 34500 -409.75531 -409.75531 -3.0682429e-08 -5.427133e-08 -2.2889083e-08 -1.4886873e-08 -409.75531 0 34523 -409.75531 -409.75531 1.4468747e-08 -1.2057245e-09 3.4586294e-08 1.0025673e-08 -409.75531 0 Loop time of 27.9437 on 1 procs for 582 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 = -409.755308783 -409.755314729 -409.755314729 Force two-norm initial, final = 0.061113 3.17588e-11 Force max component initial, final = 0.0401314 2.93998e-11 Final line search alpha, max atom move = 1 2.93998e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.272 | 26.272 | 26.272 | 0.0 | 94.02 Neigh | 0.075621 | 0.075621 | 0.075621 | 0.0 | 0.27 Comm | 0.39026 | 0.39026 | 0.39026 | 0.0 | 1.40 Output | 0.020719 | 0.020719 | 0.020719 | 0.0 | 0.07 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 1.183 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71514 ave 71514 max 71514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71514 Ave neighs/atom = 616.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34523 -409.7604 -409.7604 -9.5390512 51.439272 -35.459955 -44.59647 -409.7604 0 34600 -409.76041 -409.76041 0.73044353 1.2924167 -0.35918288 1.2580967 -409.76041 0 34700 -409.76041 -409.76041 0.017530259 0.12358243 -0.017133348 -0.053858302 -409.76041 0 34800 -409.76041 -409.76041 0.0027603295 0.0024923241 0.0063783285 -0.00058966416 -409.76041 0 34824 -409.76041 -409.76041 0.0045282999 0.0087391654 0.0056172369 -0.00077150254 -409.76041 0 Loop time of 14.5 on 1 procs for 301 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 = -409.760404501 -409.760411481 -409.760411481 Force two-norm initial, final = 0.066504 8.90988e-06 Force max component initial, final = 0.0437248 7.4283e-06 Final line search alpha, max atom move = 1 7.4283e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.737 | 13.737 | 13.737 | 0.0 | 94.74 Neigh | 0.074462 | 0.074462 | 0.074462 | 0.0 | 0.51 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.90 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.00 Other | | 0.5574 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34824 -409.76589 -409.76589 -11.376751 53.548476 -38.436414 -49.242315 -409.76589 0 34900 -409.76589 -409.76589 -1.5799771 -1.543235 -1.7446976 -1.4519988 -409.76589 0 35000 -409.76589 -409.76589 -0.028676936 -0.047172624 -0.025401209 -0.013456975 -409.76589 0 35100 -409.76589 -409.76589 0.00024168669 -0.0019904937 0.0019675961 0.00074795768 -409.76589 0 35200 -409.76589 -409.76589 -8.5357753e-05 -0.00016335767 -0.00014821471 5.5499114e-05 -409.76589 0 35300 -409.76589 -409.76589 3.9683627e-09 1.9593499e-08 5.8440043e-09 -1.3532415e-08 -409.76589 0 35324 -409.76589 -409.76589 5.9213643e-08 3.3498986e-08 -2.4580931e-08 1.6872287e-07 -409.76589 0 Loop time of 24.2187 on 1 procs for 500 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 = -409.765885371 -409.765893523 -409.765893523 Force two-norm initial, final = 0.0712938 1.49271e-10 Force max component initial, final = 0.0455174 1.43419e-10 Final line search alpha, max atom move = 1 1.43419e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.877 | 22.877 | 22.877 | 0.0 | 94.46 Neigh | 0.091922 | 0.091922 | 0.091922 | 0.0 | 0.38 Comm | 0.30416 | 0.30416 | 0.30416 | 0.0 | 1.26 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.09 Other | | 0.9235 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35324 -409.77174 -409.77174 -10.975179 59.681542 -41.403902 -51.203177 -409.77174 0 35400 -409.77175 -409.77175 -0.013361875 0.72110757 -1.6437268 0.88253363 -409.77175 0 35500 -409.77175 -409.77175 -0.004362152 0.05346256 -0.12916319 0.06261417 -409.77175 0 35600 -409.77175 -409.77175 7.7255763e-05 -0.00011162368 0.00055166338 -0.00020827241 -409.77175 0 35700 -409.77175 -409.77175 -6.8388421e-08 -2.8471515e-05 0.00010760344 -7.9337093e-05 -409.77175 0 35707 -409.77175 -409.77175 -2.4765198e-05 -2.4638233e-05 -2.493455e-05 -2.4722812e-05 -409.77175 0 Loop time of 18.6365 on 1 procs for 383 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 = -409.771738511 -409.771747705 -409.771747705 Force two-norm initial, final = 0.0769606 5.4486e-08 Force max component initial, final = 0.0507302 2.1195e-08 Final line search alpha, max atom move = 1 2.1195e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.468 | 17.468 | 17.468 | 0.0 | 93.73 Neigh | 0.11602 | 0.11602 | 0.11602 | 0.0 | 0.62 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 1.29 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.021508 | 0.021508 | 0.021508 | 0.0 | 0.12 Other | | 0.7914 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35707 -409.77795 -409.77795 -11.640723 63.710716 -44.341746 -54.29114 -409.77795 0 35800 -409.77796 -409.77796 0.25162023 -0.46275947 0.96047646 0.25714371 -409.77796 0 35900 -409.77796 -409.77796 0.36375115 0.25748123 0.053006421 0.7807658 -409.77796 0 36000 -409.77796 -409.77796 0.041902593 0.11042154 0.0045912706 0.010694969 -409.77796 0 36100 -409.77796 -409.77796 0.0044730858 0.025116641 0.03564191 -0.047339293 -409.77796 0 36200 -409.77796 -409.77796 3.3952302e-06 1.3165399e-05 -4.1522409e-06 1.1725325e-06 -409.77796 0 36300 -409.77796 -409.77796 2.6228084e-07 -1.51378e-07 2.8722372e-07 6.5099678e-07 -409.77796 0 36400 -409.77796 -409.77796 3.9256653e-09 3.8926694e-09 3.6985087e-09 4.1858179e-09 -409.77796 0 36459 -409.77796 -409.77796 1.3949121e-09 2.3441028e-09 1.3993721e-09 4.4126149e-10 -409.77796 0 Loop time of 36.2829 on 1 procs for 752 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 = -409.777946013 -409.777956362 -409.777956362 Force two-norm initial, final = 0.0820113 3.12329e-12 Force max component initial, final = 0.0541546 1.99243e-12 Final line search alpha, max atom move = 1 1.99243e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.484 | 34.484 | 34.484 | 0.0 | 95.04 Neigh | 0.10035 | 0.10035 | 0.10035 | 0.0 | 0.28 Comm | 0.44678 | 0.44678 | 0.44678 | 0.0 | 1.23 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0021255 | 0.0021255 | 0.0021255 | 0.0 | 0.01 Other | | 1.25 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 36459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36459 -409.78449 -409.78449 -15.257622 66.07559 -48.529892 -63.318564 -409.78449 0 36500 -409.78451 -409.78451 -0.17915199 -0.20192651 -0.30882894 -0.026700509 -409.78451 0 36600 -409.78451 -409.78451 -0.044924564 0.076270644 -0.23035265 0.019308311 -409.78451 0 36700 -409.78451 -409.78451 -0.00048961148 -0.00093794887 -0.00040892627 -0.00012195929 -409.78451 0 36800 -409.78451 -409.78451 -2.0184546e-05 0.00018145571 9.5875418e-05 -0.00033788476 -409.78451 0 36900 -409.78451 -409.78451 1.1220845e-08 3.5201257e-09 -1.3491794e-09 3.1491589e-08 -409.78451 0 36969 -409.78451 -409.78451 -3.3303448e-09 -1.2514694e-08 1.0689608e-09 1.4546985e-09 -409.78451 0 Loop time of 24.7444 on 1 procs for 510 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 = -409.784494399 -409.784506532 -409.784506532 Force two-norm initial, final = 0.0895857 1.66035e-11 Force max component initial, final = 0.0561642 1.0637e-11 Final line search alpha, max atom move = 1 1.0637e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.463 | 23.463 | 23.463 | 0.0 | 94.82 Neigh | 0.098671 | 0.098671 | 0.098671 | 0.0 | 0.40 Comm | 0.35491 | 0.35491 | 0.35491 | 0.0 | 1.43 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.09 Other | | 0.8062 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 36969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36969 -409.79137 -409.79137 -12.895619 71.533638 -50.155432 -60.065063 -409.79137 0 37000 -409.79138 -409.79138 -1.050488 -5.2666386 -4.2851011 6.4002758 -409.79138 0 37100 -409.79138 -409.79138 -0.063364114 0.021439038 -0.14675389 -0.064777491 -409.79138 0 37200 -409.79138 -409.79138 -0.00035027509 -0.0023366873 0.00047025866 0.00081560339 -409.79138 0 37300 -409.79138 -409.79138 -0.00038329511 -0.0014503478 0.00098437323 -0.00068391081 -409.79138 0 37400 -409.79138 -409.79138 3.1787421e-08 4.0086745e-07 -1.9020326e-07 -1.1530193e-07 -409.79138 0 37500 -409.79138 -409.79138 -2.6119097e-08 4.9041991e-09 -2.8836785e-08 -5.4424705e-08 -409.79138 0 37585 -409.79138 -409.79138 -2.7509301e-09 9.9459291e-09 -7.6046602e-09 -1.0594059e-08 -409.79138 0 Loop time of 29.7438 on 1 procs for 616 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 = -409.79136543 -409.791378139 -409.791378139 Force two-norm initial, final = 0.091745 1.63672e-11 Force max component initial, final = 0.0608029 9.00494e-12 Final line search alpha, max atom move = 1 9.00494e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.893 | 27.893 | 27.893 | 0.0 | 93.78 Neigh | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.40 Comm | 0.66635 | 0.66635 | 0.66635 | 0.0 | 2.24 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.00 Other | | 1.064 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37585 -409.79854 -409.79854 -14.20551 73.450507 -53.011346 -63.055693 -409.79854 0 37600 -409.79855 -409.79855 2.3864696 -1.4623472 1.4654611 7.1562948 -409.79855 0 37700 -409.79855 -409.79855 -0.094336041 -0.21001525 -0.0026666071 -0.070326265 -409.79855 0 37800 -409.79855 -409.79855 -0.012163548 -0.040937048 -0.012934126 0.017380532 -409.79855 0 37900 -409.79855 -409.79855 0.00022738319 0.00062325955 -0.00039672704 0.00045561706 -409.79855 0 38000 -409.79855 -409.79855 -1.46891e-08 9.8346789e-07 -1.1373515e-06 1.0981633e-07 -409.79855 0 38100 -409.79855 -409.79855 -8.1817921e-08 -4.1924822e-08 -6.2833188e-08 -1.4069575e-07 -409.79855 0 38159 -409.79855 -409.79855 1.1377537e-08 7.0480946e-09 1.4295329e-08 1.2789186e-08 -409.79855 0 Loop time of 27.7956 on 1 procs for 574 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 = -409.798538108 -409.798552021 -409.798552021 Force two-norm initial, final = 0.0955185 2.29756e-11 Force max component initial, final = 0.0624316 1.21509e-11 Final line search alpha, max atom move = 1 1.21509e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.078 | 26.078 | 26.078 | 0.0 | 93.82 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 0.43 Comm | 0.30176 | 0.30176 | 0.30176 | 0.0 | 1.09 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.07 Other | | 1.279 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 38159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38159 -409.80599 -409.80599 -14.738801 78.10042 -57.116642 -65.200183 -409.80599 0 38200 -409.80601 -409.80601 -1.1541934 0.44775163 -2.3942245 -1.5161072 -409.80601 0 38300 -409.80601 -409.80601 0.11651234 0.35874603 -0.6046877 0.5954787 -409.80601 0 38400 -409.80601 -409.80601 -0.07412111 0.028351789 -0.20150655 -0.049208565 -409.80601 0 38500 -409.80601 -409.80601 -0.00034334665 0.0018426695 -0.0027349777 -0.00013773172 -409.80601 0 38600 -409.80601 -409.80601 1.2386569e-07 2.1514635e-07 1.6324963e-08 1.4012575e-07 -409.80601 0 38700 -409.80601 -409.80601 1.632612e-10 5.3172485e-08 -3.7162315e-08 -1.5520386e-08 -409.80601 0 38718 -409.80601 -409.80601 6.6426547e-10 1.2146308e-09 1.3465596e-09 -5.6839395e-10 -409.80601 0 Loop time of 27.0982 on 1 procs for 559 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 = -409.805993776 -409.806008854 -409.806008854 Force two-norm initial, final = 0.100913 3.81901e-12 Force max component initial, final = 0.0663832 1.14456e-12 Final line search alpha, max atom move = 1 1.14456e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 92.09 Neigh | 0.09845 | 0.09845 | 0.09845 | 0.0 | 0.36 Comm | 0.44834 | 0.44834 | 0.44834 | 0.0 | 1.65 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 1.595 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38718 -409.81371 -409.81371 -14.478203 82.544848 -58.642932 -67.336526 -409.81371 0 38800 -409.81372 -409.81372 -1.7674016 -3.9907465 -0.9837666 -0.32769156 -409.81372 0 38900 -409.81373 -409.81373 -0.27647052 -0.53396985 -0.31336444 0.017922728 -409.81373 0 38996 -409.81373 -409.81373 -0.017534428 -0.013188895 -0.034232362 -0.0051820279 -409.81373 0 Loop time of 13.3871 on 1 procs for 278 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 = -409.813708862 -409.813725018 -409.813725018 Force two-norm initial, final = 0.105139 4.09143e-05 Force max component initial, final = 0.0701601 2.90967e-05 Final line search alpha, max atom move = 1 2.90967e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.606 | 12.606 | 12.606 | 0.0 | 94.16 Neigh | 0.091348 | 0.091348 | 0.091348 | 0.0 | 0.68 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 1.28 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.5179 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38996 -409.82166 -409.82166 -14.931003 86.007756 -61.430025 -69.37074 -409.82166 0 39000 -409.82167 -409.82167 25.186239 13.035358 -5.3145921 67.837952 -409.82167 0 39100 -409.82168 -409.82168 0.42902966 0.23802065 0.71218554 0.33688279 -409.82168 0 39200 -409.82168 -409.82168 -0.0071128712 -0.023746971 0.024729709 -0.022321352 -409.82168 0 39228 -409.82168 -409.82168 -0.032095731 -0.01767879 -0.04114351 -0.037464893 -409.82168 0 Loop time of 10.6984 on 1 procs for 232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.821660038 -409.821677248 -409.821677248 Force two-norm initial, final = 0.109275 6.56302e-05 Force max component initial, final = 0.0731026 3.49707e-05 Final line search alpha, max atom move = 1 3.49707e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.128 | 10.128 | 10.128 | 0.0 | 94.67 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 1.00 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 1.01 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.01 Other | | 0.3544 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39228 -409.82982 -409.82982 -15.343211 90.298572 -65.108469 -71.219736 -409.82982 0 39300 -409.82984 -409.82984 -0.2312823 -0.18639413 -2.2700978 1.762645 -409.82984 0 39400 -409.82984 -409.82984 -0.029598888 -0.031951946 -0.0076791565 -0.049165562 -409.82984 0 39500 -409.82984 -409.82984 -0.00016367401 -0.0011723037 0.0019341565 -0.0012528748 -409.82984 0 39600 -409.82984 -409.82984 -1.3580971e-06 8.7115478e-07 -2.3570061e-06 -2.58844e-06 -409.82984 0 39682 -409.82984 -409.82984 3.5561063e-08 4.9814409e-08 2.8045716e-08 2.8823064e-08 -409.82984 0 Loop time of 20.7374 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 = -409.829824939 -409.829843287 -409.829843287 Force two-norm initial, final = 0.114161 7.39611e-11 Force max component initial, final = 0.0767488 4.23371e-11 Final line search alpha, max atom move = 1 4.23371e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 93.76 Neigh | 0.073803 | 0.073803 | 0.073803 | 0.0 | 0.36 Comm | 0.38318 | 0.38318 | 0.38318 | 0.0 | 1.85 Output | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.08 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.8196 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 39682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39682 -409.83818 -409.83818 -15.663225 92.588869 -66.802368 -72.776176 -409.83818 0 39700 -409.8382 -409.8382 9.8180793 0.0070813286 19.314642 10.132514 -409.8382 0 39800 -409.8382 -409.8382 -0.13452847 -0.52989221 0.53671647 -0.41040968 -409.8382 0 39900 -409.8382 -409.8382 0.042282848 0.20234434 0.068876232 -0.14437202 -409.8382 0 40000 -409.8382 -409.8382 -0.01780733 -0.011958382 -0.033432894 -0.0080307141 -409.8382 0 40100 -409.8382 -409.8382 -6.3323174e-07 -1.105503e-05 1.2328768e-05 -3.1734324e-06 -409.8382 0 40101 -409.8382 -409.8382 0.0003794342 0.00045071811 0.00037673393 0.00031085057 -409.8382 0 Loop time of 19.2244 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 = -409.838179103 -409.838198291 -409.838198291 Force two-norm initial, final = 0.116949 5.65945e-07 Force max component initial, final = 0.0786945 3.83059e-07 Final line search alpha, max atom move = 1 3.83059e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.16 | 18.16 | 18.16 | 0.0 | 94.46 Neigh | 0.11492 | 0.11492 | 0.11492 | 0.0 | 0.60 Comm | 0.22104 | 0.22104 | 0.22104 | 0.0 | 1.15 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.01 Other | | 0.7273 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 40101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40101 -409.84669 -409.84669 -15.951785 95.705539 -69.427437 -74.133457 -409.84669 0 40200 -409.84671 -409.84671 0.16339075 3.0800848 0.35043078 -2.9403433 -409.84671 0 40300 -409.84671 -409.84671 1.0976332 0.4451658 1.3558725 1.4918614 -409.84671 0 40400 -409.84671 -409.84671 0.3113413 0.19552264 0.28753337 0.4509679 -409.84671 0 40500 -409.84671 -409.84671 0.0065841529 -0.014652902 -0.023568418 0.057973779 -409.84671 0 40600 -409.84671 -409.84671 -7.1525737e-07 -5.1536445e-05 3.5710436e-05 1.3680237e-05 -409.84671 0 40700 -409.84671 -409.84671 -4.3952234e-08 8.5817428e-07 -1.2530696e-06 2.6303859e-07 -409.84671 0 40800 -409.84671 -409.84671 -4.4015901e-09 1.8657911e-09 -6.0844047e-09 -8.9861566e-09 -409.84671 0 40874 -409.84671 -409.84671 8.0831857e-09 2.5862535e-09 1.4781408e-08 6.8818954e-09 -409.84671 0 Loop time of 35.1926 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 = -409.846693226 -409.846713272 -409.846713272 Force two-norm initial, final = 0.120498 1.5322e-11 Force max component initial, final = 0.0813425 1.25634e-11 Final line search alpha, max atom move = 1 1.25634e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.273 | 33.273 | 33.273 | 0.0 | 94.55 Neigh | 0.094797 | 0.094797 | 0.094797 | 0.0 | 0.27 Comm | 0.45304 | 0.45304 | 0.45304 | 0.0 | 1.29 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.06 Other | | 1.349 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 40874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40874 -409.85534 -409.85534 -16.197519 98.632234 -71.689103 -75.535688 -409.85534 0 40900 -409.85536 -409.85536 -14.592553 -14.867229 -0.2250112 -28.685419 -409.85536 0 41000 -409.85536 -409.85536 -0.27676569 -0.2695143 -0.16308336 -0.39769943 -409.85536 0 41100 -409.85536 -409.85536 -0.011230687 -0.034498263 0.0045250067 -0.0037188045 -409.85536 0 41200 -409.85536 -409.85536 -0.0012759488 -0.0013618538 -0.00098896971 -0.001477023 -409.85536 0 41300 -409.85536 -409.85536 -3.7591969e-08 -2.7179962e-08 -3.4128764e-08 -5.1467182e-08 -409.85536 0 41366 -409.85536 -409.85536 -2.5655182e-09 -8.3914232e-09 3.5039147e-09 -2.8090462e-09 -409.85536 0 Loop time of 22.445 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 = -409.855341495 -409.855362345 -409.855362345 Force two-norm initial, final = 0.1238 2.66972e-11 Force max component initial, final = 0.0838289 7.13155e-12 Final line search alpha, max atom move = 1 7.13155e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.174 | 21.174 | 21.174 | 0.0 | 94.34 Neigh | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.53 Comm | 0.43932 | 0.43932 | 0.43932 | 0.0 | 1.96 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.01 Other | | 0.7108 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 41366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41366 -409.8641 -409.8641 -13.428942 102.09803 -72.288218 -70.096638 -409.8641 0 41400 -409.86412 -409.86412 0.42900638 0.51572931 -0.83367699 1.6049668 -409.86412 0 41500 -409.86412 -409.86412 -0.24274008 -0.035511411 -0.19942126 -0.49328758 -409.86412 0 41600 -409.86412 -409.86412 -0.1900024 -0.31653047 -0.027959798 -0.22551692 -409.86412 0 41700 -409.86412 -409.86412 -0.088888163 -0.14559446 -0.015813876 -0.10525615 -409.86412 0 41800 -409.86412 -409.86412 -0.0062228924 -0.0087997137 -0.0032748679 -0.0065940956 -409.86412 0 41900 -409.86412 -409.86412 -0.0001252646 -7.9191848e-06 0.00010282119 -0.00047069582 -409.86412 0 41933 -409.86412 -409.86412 2.1463742e-05 3.5363349e-05 -0.00026369146 0.00029271933 -409.86412 0 Loop time of 25.8701 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 = -409.864096972 -409.864117841 -409.864117841 Force two-norm initial, final = 0.123794 3.58494e-07 Force max component initial, final = 0.0867735 2.48787e-07 Final line search alpha, max atom move = 1 2.48787e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.495 | 24.495 | 24.495 | 0.0 | 94.68 Neigh | 0.14378 | 0.14378 | 0.14378 | 0.0 | 0.56 Comm | 0.27302 | 0.27302 | 0.27302 | 0.0 | 1.06 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.01 Other | | 0.9568 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 41933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41933 -409.87293 -409.87293 -15.044368 104.48201 -75.890118 -73.724992 -409.87293 0 42000 -409.87295 -409.87295 -0.30606384 2.1417101 0.69318845 -3.7530901 -409.87295 0 42100 -409.87295 -409.87295 -0.071010787 0.8576936 -1.2420317 0.1713057 -409.87295 0 42200 -409.87295 -409.87295 0.49250411 0.57603596 0.79152905 0.10994732 -409.87295 0 42300 -409.87295 -409.87295 -0.19879092 -0.22129512 -0.20754347 -0.16753417 -409.87295 0 42334 -409.87295 -409.87295 0.0023478207 -0.10026997 0.04769587 0.059617565 -409.87295 0 Loop time of 18.4208 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 = -409.872926028 -409.872947602 -409.872947602 Force two-norm initial, final = 0.12826 0.000108319 Force max component initial, final = 0.0887987 8.52135e-05 Final line search alpha, max atom move = 1 8.52135e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.14 | 17.14 | 17.14 | 0.0 | 93.05 Neigh | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.60 Comm | 0.36589 | 0.36589 | 0.36589 | 0.0 | 1.99 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.01 Other | | 0.8027 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 42334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42334 -409.8818 -409.8818 -16.590514 106.60799 -79.379462 -77.000067 -409.8818 0 42400 -409.88182 -409.88182 4.0363907 4.2269461 1.1766829 6.705543 -409.88182 0 42500 -409.88182 -409.88182 -0.29141327 0.029518958 -1.3501631 0.44640438 -409.88182 0 42600 -409.88182 -409.88182 -0.092475318 -0.18956145 -0.29905072 0.21118622 -409.88182 0 42700 -409.88182 -409.88182 0.00059097953 -0.013808123 -0.011055446 0.026636508 -409.88182 0 42800 -409.88182 -409.88182 -0.011497425 -0.015221063 -0.01828075 -0.00099046312 -409.88182 0 42900 -409.88182 -409.88182 1.1465398e-06 -7.2096279e-07 -1.7135175e-05 2.1295757e-05 -409.88182 0 43000 -409.88182 -409.88182 -1.82938e-07 -4.7038887e-07 -1.5949793e-07 8.1072813e-08 -409.88182 0 43100 -409.88182 -409.88182 7.2973441e-09 -1.1883276e-09 1.0266656e-08 1.2813704e-08 -409.88182 0 43198 -409.88182 -409.88182 5.1661243e-09 4.9974444e-09 8.2693465e-09 2.2315818e-09 -409.88182 0 Loop time of 40.3045 on 1 procs for 864 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 = -409.881796555 -409.881818951 -409.881818951 Force two-norm initial, final = 0.132407 8.83564e-12 Force max component initial, final = 0.0906045 7.02818e-12 Final line search alpha, max atom move = 1 7.02818e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.041 | 38.041 | 38.041 | 0.0 | 94.38 Neigh | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.29 Comm | 0.6265 | 0.6265 | 0.6265 | 0.0 | 1.55 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.01 Other | | 1.518 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 43198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43198 -409.89068 -409.89068 -16.594638 109.09317 -81.779343 -77.097739 -409.89068 0 43200 -409.89068 -409.89068 -13.792093 -18.548353 -12.098933 -10.728993 -409.89068 0 43300 -409.8907 -409.8907 2.2786663 3.5455925 2.2544596 1.0359468 -409.8907 0 43400 -409.8907 -409.8907 -0.44391595 -0.54151137 -0.3275617 -0.4626748 -409.8907 0 43500 -409.8907 -409.8907 0.00043120729 0.00034704729 -0.00046559279 0.0014121674 -409.8907 0 43600 -409.8907 -409.8907 1.2213666e-07 -9.6793584e-06 -3.9145292e-05 4.919106e-05 -409.8907 0 43700 -409.8907 -409.8907 8.554622e-08 7.707956e-08 3.362532e-08 1.4593378e-07 -409.8907 0 43707 -409.8907 -409.8907 -3.9737774e-08 -2.2386115e-08 -5.2744035e-08 -4.4083171e-08 -409.8907 0 Loop time of 24.6981 on 1 procs for 509 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 = -409.890676324 -409.890699004 -409.890699004 Force two-norm initial, final = 0.134943 6.7104e-11 Force max component initial, final = 0.0927155 4.48271e-11 Final line search alpha, max atom move = 1 4.48271e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.382 | 23.382 | 23.382 | 0.0 | 94.67 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 0.55 Comm | 0.34999 | 0.34999 | 0.34999 | 0.0 | 1.42 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.01 Other | | 0.8281 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 43707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43707 -409.89953 -409.89953 -18.763655 107.59193 -84.490226 -79.39267 -409.89953 0 43800 -409.89956 -409.89956 0.34573003 0.94187417 -1.3699699 1.4652858 -409.89956 0 43900 -409.89956 -409.89956 0.012146691 -0.041112829 0.16511563 -0.087562724 -409.89956 0 44000 -409.89956 -409.89956 0.00019224423 0.00018703651 0.00020862077 0.00018107541 -409.89956 0 44100 -409.89956 -409.89956 -1.0977746e-06 -1.1368716e-06 -9.9524068e-07 -1.1612117e-06 -409.89956 0 44104 -409.89956 -409.89956 -1.5705415e-06 2.7362055e-06 -5.6965792e-06 -1.7512509e-06 -409.89956 0 Loop time of 19.3972 on 1 procs for 397 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 = -409.899531995 -409.899555122 -409.899555122 Force two-norm initial, final = 0.136236 5.61263e-09 Force max component initial, final = 0.0914385 4.84145e-09 Final line search alpha, max atom move = 1 4.84145e-09 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 95.43 Neigh | 0.18626 | 0.18626 | 0.18626 | 0.0 | 0.96 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.01 Other | | 0.5552 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44104 -409.90833 -409.90833 -14.211882 117.34856 -86.192691 -73.791518 -409.90833 0 44200 -409.90836 -409.90836 -0.33705066 -0.19825986 -0.76569716 -0.04719496 -409.90836 0 44300 -409.90836 -409.90836 -0.042628794 -0.0012597704 -0.094396046 -0.032230566 -409.90836 0 44400 -409.90836 -409.90836 -0.014322273 -0.046883367 0.052111548 -0.048194999 -409.90836 0 44500 -409.90836 -409.90836 -0.011320372 -0.0074236916 -0.020456043 -0.00608138 -409.90836 0 44600 -409.90836 -409.90836 0.00053542007 -0.0011381667 0.00063186076 0.0021125661 -409.90836 0 44691 -409.90836 -409.90836 0.00046596687 0.00086127396 0.00027449574 0.0002621309 -409.90836 0 Loop time of 28.4582 on 1 procs for 587 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 = -409.908334224 -409.908356842 -409.908356842 Force two-norm initial, final = 0.140434 8.61936e-07 Force max component initial, final = 0.0997289 7.31904e-07 Final line search alpha, max atom move = 1 7.31904e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.859 | 26.859 | 26.859 | 0.0 | 94.38 Neigh | 0.09479 | 0.09479 | 0.09479 | 0.0 | 0.33 Comm | 0.45417 | 0.45417 | 0.45417 | 0.0 | 1.60 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.01 Other | | 1.049 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 44691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44691 -409.91705 -409.91705 -14.789958 117.82158 -88.375814 -73.815644 -409.91705 0 44700 -409.91706 -409.91706 -7.7881329 -37.175218 30.874968 -17.064149 -409.91706 0 44800 -409.91707 -409.91707 -1.4511536 1.4778839 -1.3811442 -4.4502007 -409.91707 0 44900 -409.91707 -409.91707 -0.17503428 -0.15342959 -0.090874241 -0.28079901 -409.91707 0 45000 -409.91707 -409.91707 -0.036919865 0.03128548 -0.011550911 -0.13049416 -409.91707 0 45100 -409.91707 -409.91707 0.013652948 0.0036730107 0.02252725 0.014758583 -409.91707 0 45200 -409.91707 -409.91707 2.7315469e-06 4.1807855e-06 1.0572453e-06 2.9566099e-06 -409.91707 0 45300 -409.91707 -409.91707 -1.2330853e-08 -2.3142151e-09 -1.5641522e-08 -1.9036822e-08 -409.91707 0 45400 -409.91707 -409.91707 -1.0246077e-09 -2.1991102e-09 -2.2712469e-09 1.3965342e-09 -409.91707 0 45479 -409.91707 -409.91707 2.1251386e-10 1.2555101e-09 -1.0830676e-09 4.6509906e-10 -409.91707 0 Loop time of 37.4494 on 1 procs for 788 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 = -409.91704637 -409.91706885 -409.91706885 Force two-norm initial, final = 0.141666 2.41756e-12 Force max component initial, final = 0.10013 1.06691e-12 Final line search alpha, max atom move = 1 1.06691e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.221 | 35.221 | 35.221 | 0.0 | 94.05 Neigh | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.39 Comm | 0.53487 | 0.53487 | 0.53487 | 0.0 | 1.43 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0021491 | 0.0021491 | 0.0021491 | 0.0 | 0.01 Other | | 1.544 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45479 -409.92563 -409.92563 -17.500637 116.55819 -93.974782 -75.085319 -409.92563 0 45500 -409.92565 -409.92565 1.6710315 -1.6427175 17.337851 -10.682039 -409.92565 0 45600 -409.92565 -409.92565 -0.43097974 -0.54223817 -0.084772753 -0.66592829 -409.92565 0 45700 -409.92565 -409.92565 -0.30613058 -0.065648801 -0.10376514 -0.7489778 -409.92565 0 45800 -409.92565 -409.92565 -0.055490948 -0.036403673 -0.069879836 -0.060189335 -409.92565 0 45900 -409.92565 -409.92565 0.0017159555 0.0059944035 -0.003238871 0.0023923342 -409.92565 0 46000 -409.92565 -409.92565 3.982699e-06 1.2697601e-05 -7.0914544e-06 6.3419502e-06 -409.92565 0 46100 -409.92565 -409.92565 -6.0535615e-08 -5.6826649e-08 -5.9296329e-08 -6.5483868e-08 -409.92565 0 46171 -409.92565 -409.92565 -2.4433577e-09 -1.4074264e-08 1.0154847e-08 -3.4106555e-09 -409.92565 0 Loop time of 31.4305 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 = -409.925626801 -409.925649434 -409.925649434 Force two-norm initial, final = 0.143947 1.74964e-11 Force max component initial, final = 0.099055 1.19599e-11 Final line search alpha, max atom move = 1 1.19599e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.694 | 29.694 | 29.694 | 0.0 | 94.48 Neigh | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.35 Comm | 0.36217 | 0.36217 | 0.36217 | 0.0 | 1.15 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.00 Other | | 1.261 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 46171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46171 -409.93404 -409.93404 -15.686211 118.30205 -92.52976 -72.830926 -409.93404 0 46200 -409.93406 -409.93406 -1.2347605 2.9086368 0.3989406 -7.0118589 -409.93406 0 46300 -409.93406 -409.93406 0.64002717 -0.0051108658 1.6166456 0.30854676 -409.93406 0 46400 -409.93406 -409.93406 0.23699544 0.88293921 -0.59073489 0.41878199 -409.93406 0 46500 -409.93406 -409.93406 0.040720497 -0.026130188 0.10101845 0.047273228 -409.93406 0 46600 -409.93406 -409.93406 -0.065190463 -0.059718784 -0.06205052 -0.073802085 -409.93406 0 46700 -409.93406 -409.93406 0.00023015502 0.00027005423 0.00022093075 0.0001994801 -409.93406 0 46800 -409.93406 -409.93406 -7.967473e-07 -7.7028125e-07 -8.3561889e-07 -7.8434175e-07 -409.93406 0 46900 -409.93406 -409.93406 9.7800489e-09 1.0938032e-07 -7.2941497e-08 -7.0986788e-09 -409.93406 0 46922 -409.93406 -409.93406 -1.8518011e-09 1.2367387e-09 3.8765812e-09 -1.0668723e-08 -409.93406 0 Loop time of 34.1635 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 = -409.934038385 -409.934060236 -409.934060236 Force two-norm initial, final = 0.14339 1.32449e-11 Force max component initial, final = 0.100536 9.06665e-12 Final line search alpha, max atom move = 1 9.06665e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.297 | 32.297 | 32.297 | 0.0 | 94.54 Neigh | 0.085915 | 0.085915 | 0.085915 | 0.0 | 0.25 Comm | 0.52291 | 0.52291 | 0.52291 | 0.0 | 1.53 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.018258 | 0.018258 | 0.018258 | 0.0 | 0.05 Other | | 1.239 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46922 -409.94224 -409.94224 -15.281438 119.59284 -94.441036 -70.996116 -409.94224 0 47000 -409.94226 -409.94226 -0.34187568 0.60734346 0.48410449 -2.117075 -409.94226 0 47100 -409.94226 -409.94226 -0.21729149 -1.1482828 0.0040327228 0.49237561 -409.94226 0 47200 -409.94226 -409.94226 -0.16227618 -0.10243984 -0.094092293 -0.2902964 -409.94226 0 47300 -409.94226 -409.94226 -0.00074155295 -0.010001225 0.012278844 -0.0045022778 -409.94226 0 47400 -409.94226 -409.94226 -5.313367e-07 6.447291e-06 -1.1581778e-05 3.540477e-06 -409.94226 0 47479 -409.94226 -409.94226 3.1049458e-09 3.1884586e-08 -4.3945311e-08 2.1375562e-08 -409.94226 0 Loop time of 25.362 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 = -409.942240912 -409.942262149 -409.942262149 Force two-norm initial, final = 0.144321 7.86891e-11 Force max component initial, final = 0.101631 3.73467e-11 Final line search alpha, max atom move = 1 3.73467e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.907 | 23.907 | 23.907 | 0.0 | 94.26 Neigh | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.61 Comm | 0.32008 | 0.32008 | 0.32008 | 0.0 | 1.26 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.01 Other | | 0.9775 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47479 -409.9502 -409.9502 -14.803842 120.67929 -96.265913 -68.824902 -409.9502 0 47500 -409.95021 -409.95021 1.0992015 -1.9501802 3.6252705 1.6225143 -409.95021 0 47600 -409.95022 -409.95022 -0.40425099 -0.87384835 1.1411005 -1.4800051 -409.95022 0 47700 -409.95022 -409.95022 -0.01170386 0.088314933 -0.17714046 0.05371395 -409.95022 0 47800 -409.95022 -409.95022 -0.012151148 -0.03340225 0.018436959 -0.021488152 -409.95022 0 47818 -409.95022 -409.95022 -0.006697947 0.059812081 -0.029688121 -0.050217801 -409.95022 0 Loop time of 15.5325 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 = -409.950195373 -409.950215857 -409.950215857 Force two-norm initial, final = 0.144998 7.32574e-05 Force max component initial, final = 0.102554 5.08247e-05 Final line search alpha, max atom move = 1 5.08247e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.516 | 14.516 | 14.516 | 0.0 | 93.45 Neigh | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.90 Comm | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.49 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.6448 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47818 -409.95786 -409.95786 -14.259048 121.61514 -98.030108 -66.362175 -409.95786 0 47900 -409.95788 -409.95788 -1.0004579 -0.083565288 -0.065063065 -2.8527452 -409.95788 0 48000 -409.95788 -409.95788 -0.065772886 -0.022491946 -0.17906291 0.0042361986 -409.95788 0 48100 -409.95788 -409.95788 -0.007451135 -0.027096353 0.018928849 -0.014185901 -409.95788 0 48200 -409.95788 -409.95788 -0.0001247941 0.00037845092 0.00010130769 -0.00085414092 -409.95788 0 48300 -409.95788 -409.95788 3.157255e-07 3.3494171e-07 2.2499558e-07 3.8723921e-07 -409.95788 0 48355 -409.95788 -409.95788 4.3697921e-09 9.2763231e-09 -3.6430386e-09 7.4760917e-09 -409.95788 0 Loop time of 24.4553 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 = -409.957861768 -409.957881396 -409.957881396 Force two-norm initial, final = 0.145491 1.70165e-11 Force max component initial, final = 0.103348 7.88237e-12 Final line search alpha, max atom move = 1 7.88237e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.152 | 23.152 | 23.152 | 0.0 | 94.67 Neigh | 0.14324 | 0.14324 | 0.14324 | 0.0 | 0.59 Comm | 0.19553 | 0.19553 | 0.19553 | 0.0 | 0.80 Output | 0.016506 | 0.016506 | 0.016506 | 0.0 | 0.07 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.01 Other | | 0.9468 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 48355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48355 -409.9652 -409.9652 -13.626256 122.21646 -99.641694 -63.45353 -409.9652 0 48400 -409.96522 -409.96522 -5.7166592 -4.4566977 -9.6905562 -3.0027236 -409.96522 0 48500 -409.96522 -409.96522 0.04146969 0.051263994 0.069138854 0.0040062227 -409.96522 0 48600 -409.96522 -409.96522 0.0076099678 -0.030873989 0.026607263 0.02709663 -409.96522 0 48700 -409.96522 -409.96522 0.010949792 0.017344082 0.0012924631 0.014212832 -409.96522 0 48800 -409.96522 -409.96522 8.7139576e-08 -3.9672446e-07 -3.8458178e-07 1.042725e-06 -409.96522 0 48865 -409.96522 -409.96522 -4.402597e-08 -8.3108585e-08 1.4582765e-07 -1.9479697e-07 -409.96522 0 Loop time of 23.4031 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 = -409.965199664 -409.965218267 -409.965218267 Force two-norm initial, final = 0.145604 2.56334e-10 Force max component initial, final = 0.103858 1.65538e-10 Final line search alpha, max atom move = 1 1.65538e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.065 | 22.065 | 22.065 | 0.0 | 94.28 Neigh | 0.1392 | 0.1392 | 0.1392 | 0.0 | 0.59 Comm | 0.28438 | 0.28438 | 0.28438 | 0.0 | 1.22 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015824 | 0.0015824 | 0.0015824 | 0.0 | 0.01 Other | | 0.9128 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 48865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48865 -409.97217 -409.97217 -14.413806 122.40319 -104.64338 -61.001231 -409.97217 0 48900 -409.97219 -409.97219 2.8920999 5.4344171 -2.340939 5.5828215 -409.97219 0 49000 -409.97219 -409.97219 0.12687971 0.2616835 0.2036808 -0.084725185 -409.97219 0 49100 -409.97219 -409.97219 0.022689585 0.028888869 0.037546086 0.0016338002 -409.97219 0 49200 -409.97219 -409.97219 0.0053040899 -0.0023781739 0.010900728 0.0073897157 -409.97219 0 49300 -409.97219 -409.97219 -3.0530597e-08 -5.0224523e-07 -3.936167e-07 8.0427015e-07 -409.97219 0 49400 -409.97219 -409.97219 -1.4627844e-09 6.2626776e-09 -5.2089591e-10 -1.0130135e-08 -409.97219 0 49439 -409.97219 -409.97219 -2.061695e-08 -2.277573e-08 -7.2791894e-09 -3.1795931e-08 -409.97219 0 Loop time of 26.3191 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.972168916 -409.972186743 -409.972186743 Force two-norm initial, final = 0.147379 3.61392e-11 Force max component initial, final = 0.104015 2.70197e-11 Final line search alpha, max atom move = 1 2.70197e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.864 | 24.864 | 24.864 | 0.0 | 94.47 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 0.53 Comm | 0.3488 | 0.3488 | 0.3488 | 0.0 | 1.33 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.01 Other | | 0.9648 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 49439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49439 -409.97873 -409.97873 -12.154826 122.87579 -102.64787 -56.69239 -409.97873 0 49500 -409.97874 -409.97874 -0.20990815 0.24443522 -0.18950854 -0.68465113 -409.97874 0 49600 -409.97874 -409.97874 -0.029039376 -0.032961902 -0.05775798 0.0036017533 -409.97874 0 49700 -409.97874 -409.97874 -0.059309843 -0.06378534 -0.043004693 -0.071139497 -409.97874 0 49738 -409.97874 -409.97874 -0.00045181807 -0.0016009736 0.011448394 -0.011202875 -409.97874 0 Loop time of 13.6958 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978728538 -409.978744914 -409.978744914 Force two-norm initial, final = 0.145269 1.43685e-05 Force max component initial, final = 0.104416 9.72891e-06 Final line search alpha, max atom move = 1 9.72891e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.865 | 12.865 | 12.865 | 0.0 | 93.93 Neigh | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.54 Comm | 0.22398 | 0.22398 | 0.22398 | 0.0 | 1.64 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.01 Other | | 0.5323 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49738 -409.98484 -409.98484 -13.569447 119.62226 -105.89627 -54.434331 -409.98484 0 49800 -409.98486 -409.98486 0.02818074 0.37946823 -0.92612491 0.6311989 -409.98486 0 49900 -409.98486 -409.98486 0.30807785 0.96686419 0.35419393 -0.39682456 -409.98486 0 50000 -409.98486 -409.98486 -0.065548712 -0.084675427 -0.055048173 -0.056922534 -409.98486 0 50040 -409.98486 -409.98486 -0.059692518 -0.04936209 -0.15944308 0.02972761 -409.98486 0 Loop time of 13.8411 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 = -409.984843906 -409.984859164 -409.984859164 Force two-norm initial, final = 0.14425 0.000179001 Force max component initial, final = 0.10165 0.000135494 Final line search alpha, max atom move = 1 0.000135494 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 93.83 Neigh | 0.073754 | 0.073754 | 0.073754 | 0.0 | 0.53 Comm | 0.21702 | 0.21702 | 0.21702 | 0.0 | 1.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.5625 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 50040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50040 -409.99047 -409.99047 -9.765191 123.07992 -105.59441 -46.78109 -409.99047 0 50100 -409.99049 -409.99049 -0.61374668 -2.0985695 3.3127666 -3.0554372 -409.99049 0 50200 -409.99049 -409.99049 0.023422513 0.049180352 0.013907398 0.00717979 -409.99049 0 50250 -409.99049 -409.99049 -0.0054953476 -0.029069059 -0.024432182 0.037015198 -409.99049 0 Loop time of 9.65817 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990472932 -409.990486586 -409.990486586 Force two-norm initial, final = 0.14412 4.53972e-05 Force max component initial, final = 0.104587 3.1454e-05 Final line search alpha, max atom move = 1 3.1454e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0039 | 9.0039 | 9.0039 | 0.0 | 93.23 Neigh | 0.069428 | 0.069428 | 0.069428 | 0.0 | 0.72 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 1.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.01 Other | | 0.4493 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50250 -409.99557 -409.99557 -9.4809354 121.93114 -106.4062 -43.967741 -409.99557 0 50300 -409.99559 -409.99559 0.35591318 -0.021969956 -0.30986342 1.3995729 -409.99559 0 50400 -409.99559 -409.99559 -0.0021557837 -0.075792864 0.026325693 0.042999819 -409.99559 0 50500 -409.99559 -409.99559 0.00058296498 0.0016576184 -0.00021070392 0.00030198047 -409.99559 0 50582 -409.99559 -409.99559 -1.0847038e-05 0.00022576753 2.8276295e-06 -0.00026113628 -409.99559 0 Loop time of 15.1957 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995573147 -409.995585681 -409.995585681 Force two-norm initial, final = 0.143086 2.99478e-07 Force max component initial, final = 0.10361 2.21901e-07 Final line search alpha, max atom move = 1 2.21901e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.379 | 14.379 | 14.379 | 0.0 | 94.62 Neigh | 0.049946 | 0.049946 | 0.049946 | 0.0 | 0.33 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.01 Other | | 0.6156 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50582 -410.0001 -410.0001 -5.4322422 121.89013 -105.14335 -33.043511 -410.0001 0 50600 -410.00011 -410.00011 -0.43657957 -0.7051765 1.0475593 -1.6521215 -410.00011 0 50700 -410.00011 -410.00011 -0.00012683412 0.027726714 0.0095104922 -0.037617709 -410.00011 0 50800 -410.00011 -410.00011 0.002474227 0.001552902 0.0018486544 0.0040211247 -410.00011 0 50900 -410.00011 -410.00011 0.00016364613 0.00028955783 0.00027658871 -7.5208157e-05 -410.00011 0 51000 -410.00011 -410.00011 -6.8761086e-07 -6.1497908e-07 -6.2795065e-07 -8.1990284e-07 -410.00011 0 51100 -410.00011 -410.00011 -1.3626777e-08 -8.8994681e-09 -9.2665319e-09 -2.271433e-08 -410.00011 0 51182 -410.00011 -410.00011 -9.1351482e-09 -2.2333532e-09 -6.0988119e-09 -1.907328e-08 -410.00011 0 Loop time of 27.3938 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 = -410.000098966 -410.000109669 -410.000109669 Force two-norm initial, final = 0.140105 2.10048e-11 Force max component initial, final = 0.103575 1.62074e-11 Final line search alpha, max atom move = 1 1.62074e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.832 | 25.832 | 25.832 | 0.0 | 94.30 Neigh | 0.073435 | 0.073435 | 0.073435 | 0.0 | 0.27 Comm | 0.33731 | 0.33731 | 0.33731 | 0.0 | 1.23 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.01 Other | | 1.148 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 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 : 51182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51182 -410.00401 -410.00401 -7.2590417 120.25789 -108.28253 -33.752485 -410.00401 0 51200 -410.00402 -410.00402 -0.60261686 -0.049074149 -0.90985755 -0.84891887 -410.00402 0 51300 -410.00402 -410.00402 0.1293008 0.58779583 0.65353052 -0.85342395 -410.00402 0 51400 -410.00402 -410.00402 0.011782824 0.015634881 0.032540357 -0.012826766 -410.00402 0 51500 -410.00402 -410.00402 0.0016671425 0.0037668029 0.0053696724 -0.0041350477 -410.00402 0 51600 -410.00402 -410.00402 2.7549477e-06 9.7993073e-05 -9.7637928e-05 7.9096974e-06 -410.00402 0 51700 -410.00402 -410.00402 -2.1139908e-09 -4.0777171e-08 3.4278976e-08 1.5622227e-10 -410.00402 0 51800 -410.00402 -410.00402 5.2777787e-09 -1.7929349e-08 1.2630238e-08 2.1132447e-08 -410.00402 0 51802 -410.00402 -410.00402 -1.7332662e-08 -1.9097999e-08 -5.4505035e-09 -2.7449484e-08 -410.00402 0 Loop time of 28.2769 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 = -410.004009875 -410.00401996 -410.00401996 Force two-norm initial, final = 0.140831 2.89744e-11 Force max component initial, final = 0.102187 2.3325e-11 Final line search alpha, max atom move = 1 2.3325e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 94.81 Neigh | 0.049043 | 0.049043 | 0.049043 | 0.0 | 0.17 Comm | 0.30802 | 0.30802 | 0.30802 | 0.0 | 1.09 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.01 Other | | 1.108 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51802 -410.00727 -410.00727 -6.0346764 119.04688 -109.05434 -28.09657 -410.00727 0 51900 -410.00727 -410.00727 -0.40272638 -0.90662349 0.71053998 -1.0120956 -410.00727 0 52000 -410.00727 -410.00727 0.016145447 0.019085978 0.0038693888 0.025480973 -410.00727 0 52100 -410.00727 -410.00727 0.00025724768 0.0003644105 0.0012637527 -0.00085642012 -410.00727 0 52200 -410.00727 -410.00727 -2.6025768e-08 -4.2288698e-08 -1.1491168e-07 7.9123068e-08 -410.00727 0 52295 -410.00727 -410.00727 3.3924194e-09 -2.6553701e-09 1.0533376e-08 2.2992522e-09 -410.00727 0 Loop time of 22.5329 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 = -410.007265916 -410.007274902 -410.007274902 Force two-norm initial, final = 0.139515 1.76569e-11 Force max component initial, final = 0.101158 8.95104e-12 Final line search alpha, max atom move = 1 8.95104e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.265 | 21.265 | 21.265 | 0.0 | 94.37 Neigh | 0.045094 | 0.045094 | 0.045094 | 0.0 | 0.20 Comm | 0.36156 | 0.36156 | 0.36156 | 0.0 | 1.60 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.01 Other | | 0.8594 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9313 ave 9313 max 9313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52295 -410.00983 -410.00983 -4.7395172 117.59208 -109.70511 -22.105522 -410.00983 0 52300 -410.00983 -410.00983 -11.419836 -12.89301 -15.842709 -5.5237875 -410.00983 0 52400 -410.00984 -410.00984 -0.22442427 -0.15442366 -0.073942221 -0.44490694 -410.00984 0 52500 -410.00984 -410.00984 0.10231874 0.26520426 0.35869456 -0.3169426 -410.00984 0 52600 -410.00984 -410.00984 -0.0020621125 -0.04660843 -0.069576899 0.10999899 -410.00984 0 52700 -410.00984 -410.00984 0.00017054406 0.00015374983 0.00010658904 0.00025129333 -410.00984 0 52707 -410.00984 -410.00984 -0.00020150554 -0.0044731554 -0.0050771647 0.0089458035 -410.00984 0 Loop time of 18.7637 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009827736 -410.009835757 -410.009835757 Force two-norm initial, final = 0.138121 9.86163e-06 Force max component initial, final = 0.0999212 7.60153e-06 Final line search alpha, max atom move = 1 7.60153e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.774 | 17.774 | 17.774 | 0.0 | 94.72 Neigh | 0.049186 | 0.049186 | 0.049186 | 0.0 | 0.26 Comm | 0.34123 | 0.34123 | 0.34123 | 0.0 | 1.82 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.11 Other | | 0.5779 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 52707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52707 -410.01166 -410.01166 -4.8725749 113.92913 -112.01126 -16.535598 -410.01166 0 52800 -410.01167 -410.01167 -0.035156141 0.086424358 0.044976877 -0.23686966 -410.01167 0 52900 -410.01167 -410.01167 -0.16572875 -0.146847 -0.077357258 -0.272982 -410.01167 0 53000 -410.01167 -410.01167 -0.0092973273 -0.0080491476 -0.0038882259 -0.015954608 -410.01167 0 53100 -410.01167 -410.01167 -0.00034416424 0.0039704833 0.003113926 -0.008116902 -410.01167 0 53200 -410.01167 -410.01167 3.6512316e-09 2.1187042e-08 4.1551357e-09 -1.4388483e-08 -410.01167 0 53203 -410.01167 -410.01167 -7.8492592e-08 -3.5800334e-09 -9.4569128e-08 -1.3732861e-07 -410.01167 0 Loop time of 22.5281 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 = -410.011660069 -410.011667359 -410.011667359 Force two-norm initial, final = 0.136604 1.62819e-10 Force max component initial, final = 0.0968084 1.16692e-10 Final line search alpha, max atom move = 1 1.16692e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.429 | 21.429 | 21.429 | 0.0 | 95.12 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.11 Comm | 0.23242 | 0.23242 | 0.23242 | 0.0 | 1.03 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.10 Other | | 0.8202 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53203 -410.01273 -410.01273 -4.9412875 109.04502 -110.94614 -12.922744 -410.01273 0 53300 -410.01273 -410.01273 0.19934158 -0.34388447 0.18723996 0.75466925 -410.01273 0 53400 -410.01273 -410.01273 0.00035327933 0.0095070999 -0.0032261026 -0.0052211593 -410.01273 0 53500 -410.01273 -410.01273 -4.6583342e-05 0.00020991039 -0.00098027208 0.00063061167 -410.01273 0 53586 -410.01273 -410.01273 0.00026157742 0.0002423436 0.00028192584 0.00026046283 -410.01273 0 Loop time of 17.4272 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 = -410.012727139 -410.012733605 -410.012733605 Force two-norm initial, final = 0.132714 4.25293e-07 Force max component initial, final = 0.0942734 2.39572e-07 Final line search alpha, max atom move = 1 2.39572e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.433 | 16.433 | 16.433 | 0.0 | 94.30 Neigh | 0.020397 | 0.020397 | 0.020397 | 0.0 | 0.12 Comm | 0.2479 | 0.2479 | 0.2479 | 0.0 | 1.42 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.01 Other | | 0.7245 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53586 -410.013 -410.013 -0.50875332 111.69727 -110.95506 -2.2684687 -410.013 0 53600 -410.013 -410.013 -0.75524506 -1.6344699 0.5395796 -1.1708449 -410.013 0 53700 -410.013 -410.013 0.57682328 0.42771584 0.63896874 0.66378525 -410.013 0 53800 -410.013 -410.013 -0.036552959 -0.17389032 -0.10747452 0.17170596 -410.013 0 53816 -410.013 -410.013 -0.013412929 -0.01198694 0.0036532771 -0.031905125 -410.013 0 Loop time of 10.4627 on 1 procs for 230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012996943 -410.013003281 -410.013003281 Force two-norm initial, final = 0.133843 4.86819e-05 Force max component initial, final = 0.0949113 2.71104e-05 Final line search alpha, max atom move = 1 2.71104e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9511 | 9.9511 | 9.9511 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 1.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.016879 | 0.016879 | 0.016879 | 0.0 | 0.16 Other | | 0.3648 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53816 -410.01259 -410.01259 1.8775832 -110.23969 111.23204 4.6403986 -410.01259 0 53900 -410.0126 -410.0126 -0.018603008 -0.14549121 -0.0010644561 0.090746644 -410.0126 0 54000 -410.0126 -410.0126 -0.015230114 -0.015304527 -0.036737162 0.006351347 -410.0126 0 54100 -410.0126 -410.0126 0.00062213995 0.00081034908 0.00096684448 8.9226294e-05 -410.0126 0 54200 -410.0126 -410.0126 1.1811381e-06 5.4160865e-05 4.737935e-05 -9.7996801e-05 -410.0126 0 54300 -410.0126 -410.0126 -7.6110138e-09 4.0186172e-09 -4.4320394e-09 -2.2419619e-08 -410.0126 0 54305 -410.0126 -410.0126 1.3687981e-08 4.0270883e-09 2.5111936e-09 3.452566e-08 -410.0126 0 Loop time of 22.1637 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 = -410.012590068 -410.012596373 -410.012596373 Force two-norm initial, final = 0.133182 3.63483e-11 Force max component initial, final = 0.0945159 2.93371e-11 Final line search alpha, max atom move = 1 2.93371e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.955 | 20.955 | 20.955 | 0.0 | 94.54 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 0.11 Comm | 0.28273 | 0.28273 | 0.28273 | 0.0 | 1.28 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.9002 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54305 -410.01139 -410.01139 2.2536592 -114.5061 110.82476 10.442321 -410.01139 0 54400 -410.01139 -410.01139 -0.13208636 0.56456013 -0.40293913 -0.55788009 -410.01139 0 54500 -410.01139 -410.01139 -0.0050150108 -0.0031022326 -0.0077952818 -0.0041475181 -410.01139 0 54600 -410.01139 -410.01139 -0.00027694617 -0.00038443421 -0.00023927625 -0.00020712806 -410.01139 0 54700 -410.01139 -410.01139 2.7716086e-06 8.8853415e-07 9.8152848e-07 6.4447632e-06 -410.01139 0 54800 -410.01139 -410.01139 1.1625479e-07 2.2789558e-07 1.1568497e-07 5.1838353e-09 -410.01139 0 54883 -410.01139 -410.01139 7.5289128e-09 3.5830246e-09 1.8899799e-08 1.0391516e-10 -410.01139 0 Loop time of 26.1229 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 = -410.011387866 -410.011394626 -410.011394626 Force two-norm initial, final = 0.135773 1.85453e-11 Force max component initial, final = 0.0972981 1.60586e-11 Final line search alpha, max atom move = 1 1.60586e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.56 | 24.56 | 24.56 | 0.0 | 94.02 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 0.09 Comm | 0.44254 | 0.44254 | 0.44254 | 0.0 | 1.69 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 1.094 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 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 : 54883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54883 -410.00942 -410.00942 4.4156794 -115.47791 111.30845 17.416497 -410.00942 0 54900 -410.00943 -410.00943 -1.0115703 -0.70187139 -1.0017409 -1.3310987 -410.00943 0 55000 -410.00943 -410.00943 0.11944047 0.19574103 0.099550098 0.063030276 -410.00943 0 55100 -410.00943 -410.00943 -0.0032578059 -0.0075963441 -0.0028977748 0.00072070128 -410.00943 0 55200 -410.00943 -410.00943 0.00016997465 0.00034601107 0.00023504334 -7.1130449e-05 -410.00943 0 55300 -410.00943 -410.00943 -2.0613136e-07 -4.5413146e-06 -7.1472732e-06 1.1070194e-05 -410.00943 0 55366 -410.00943 -410.00943 -5.133303e-09 -1.1016626e-08 -3.9538006e-08 3.5154723e-08 -410.00943 0 Loop time of 21.9029 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 = -410.00942435 -410.009431762 -410.009431762 Force two-norm initial, final = 0.137216 4.86942e-11 Force max component initial, final = 0.098124 3.35943e-11 Final line search alpha, max atom move = 1 3.35943e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.836 | 20.836 | 20.836 | 0.0 | 95.13 Neigh | 0.049283 | 0.049283 | 0.049283 | 0.0 | 0.23 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 0.95 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.8067 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 55366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55366 -410.00674 -410.00674 5.0296751 -118.14879 109.91229 23.325525 -410.00674 0 55400 -410.00674 -410.00674 -0.64241314 -1.9318509 3.1658428 -3.1612313 -410.00674 0 55500 -410.00674 -410.00674 -0.065231377 -0.1628538 0.39054468 -0.42338501 -410.00674 0 55600 -410.00674 -410.00674 0.10536105 -0.10683843 0.11752452 0.30539705 -410.00674 0 55700 -410.00674 -410.00674 0.036169596 0.064579568 0.0044715191 0.039457699 -410.00674 0 55800 -410.00674 -410.00674 -0.0016842621 -0.0022792181 -0.00078016245 -0.0019934057 -410.00674 0 55900 -410.00674 -410.00674 -2.0603867e-06 -6.9108841e-06 2.1882972e-06 -1.4585733e-06 -410.00674 0 56000 -410.00674 -410.00674 5.7029225e-09 2.3171577e-09 1.0110365e-08 4.6812448e-09 -410.00674 0 56074 -410.00674 -410.00674 -9.8689827e-10 1.2995117e-09 -4.2546174e-09 -5.5891039e-12 -410.00674 0 Loop time of 32.0865 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 = -410.006735521 -410.006743733 -410.006743733 Force two-norm initial, final = 0.138742 4.36638e-12 Force max component initial, final = 0.100394 3.61504e-12 Final line search alpha, max atom move = 1 3.61504e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.328 | 30.328 | 30.328 | 0.0 | 94.52 Neigh | 0.044943 | 0.044943 | 0.044943 | 0.0 | 0.14 Comm | 0.41942 | 0.41942 | 0.41942 | 0.0 | 1.31 Output | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.05 Modify | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.01 Other | | 1.275 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 56074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56074 -410.00336 -410.00336 6.3204372 -119.59846 109.2746 29.28517 -410.00336 0 56100 -410.00337 -410.00337 -0.82038112 -0.64453934 0.833688 -2.650292 -410.00337 0 56200 -410.00337 -410.00337 -0.088018858 -0.066317157 -0.14492133 -0.052818082 -410.00337 0 56300 -410.00337 -410.00337 -0.32837553 -0.40857339 -0.48794493 -0.088608279 -410.00337 0 56400 -410.00337 -410.00337 -0.029834345 -0.023602611 -0.05832574 -0.0075746844 -410.00337 0 56500 -410.00337 -410.00337 -0.00076274919 -0.00069592812 -0.00074274953 -0.00084956993 -410.00337 0 56600 -410.00337 -410.00337 1.1689358e-10 -4.2953512e-09 2.1061711e-10 4.4354148e-09 -410.00337 0 56664 -410.00337 -410.00337 -3.6444725e-09 -6.2259997e-10 -3.3853868e-08 2.354305e-08 -410.00337 0 Loop time of 26.7661 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003358581 -410.003367792 -410.003367792 Force two-norm initial, final = 0.140174 3.63987e-11 Force max component initial, final = 0.101626 2.87649e-11 Final line search alpha, max atom move = 1 2.87649e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.385 | 25.385 | 25.385 | 0.0 | 94.84 Neigh | 0.049011 | 0.049011 | 0.049011 | 0.0 | 0.18 Comm | 0.20015 | 0.20015 | 0.20015 | 0.0 | 0.75 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.01 Other | | 1.13 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 56664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56664 -409.99933 -409.99933 6.7964623 -120.96654 107.9499 33.406026 -409.99933 0 56700 -409.99934 -409.99934 -0.38543268 0.72511187 -1.9005327 0.019122803 -409.99934 0 56800 -409.99934 -409.99934 0.018720681 0.083721918 -0.081931845 0.054371971 -409.99934 0 56900 -409.99934 -409.99934 0.0010520321 0.00092302875 0.0014011428 0.00083192466 -409.99934 0 57000 -409.99934 -409.99934 0.00011602788 -9.3726799e-05 0.00011144297 0.00033036746 -409.99934 0 57100 -409.99934 -409.99934 1.977716e-08 1.6975708e-08 2.4356431e-08 1.7999342e-08 -409.99934 0 57200 -409.99934 -409.99934 9.8409359e-09 1.8659011e-08 1.412384e-08 -3.2600432e-09 -409.99934 0 57252 -409.99934 -409.99934 -3.5022049e-09 -8.2588634e-09 8.18193e-09 -1.0429681e-08 -409.99934 0 Loop time of 26.7023 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 = -409.999332847 -409.999343052 -409.999343052 Force two-norm initial, final = 0.141043 1.43905e-11 Force max component initial, final = 0.102789 8.86235e-12 Final line search alpha, max atom move = 1 8.86235e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.396 | 25.396 | 25.396 | 0.0 | 95.11 Neigh | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.17 Comm | 0.27352 | 0.27352 | 0.27352 | 0.0 | 1.02 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.9862 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 57252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57252 -409.9947 -409.9947 8.6845491 -121.76296 107.63053 40.186082 -409.9947 0 57300 -409.99471 -409.99471 0.0034802319 0.30063395 -0.04255956 -0.2476337 -409.99471 0 57400 -409.99471 -409.99471 0.12833095 0.22658756 0.19540147 -0.036996172 -409.99471 0 57500 -409.99471 -409.99471 -0.11035694 -0.14460967 -0.09826643 -0.088194719 -409.99471 0 57600 -409.99471 -409.99471 0.070349907 0.019147773 0.038510201 0.15339175 -409.99471 0 57646 -409.99471 -409.99471 7.0953157e-05 0.00065492437 0.00020546165 -0.00064752656 -409.99471 0 Loop time of 17.942 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994697955 -409.994709514 -409.994709514 Force two-norm initial, final = 0.142747 4.16361e-06 Force max component initial, final = 0.103466 7.9231e-07 Final line search alpha, max atom move = 1 7.9231e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.883 | 16.883 | 16.883 | 0.0 | 94.10 Neigh | 0.081822 | 0.081822 | 0.081822 | 0.0 | 0.46 Comm | 0.26542 | 0.26542 | 0.26542 | 0.0 | 1.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.01 Other | | 0.7104 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 57646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57646 -409.98949 -409.98949 10.499609 -120.76812 106.77005 45.496894 -409.98949 0 57700 -409.98951 -409.98951 1.640649 1.3287827 1.8475709 1.7455934 -409.98951 0 57800 -409.98951 -409.98951 -0.62474734 -1.0291721 -0.017122476 -0.82794746 -409.98951 0 57900 -409.98951 -409.98951 -0.10456357 -0.19599385 -0.05684288 -0.060853973 -409.98951 0 58000 -409.98951 -409.98951 -0.0068030503 -0.0021804834 -0.01395119 -0.0042774774 -409.98951 0 58070 -409.98951 -409.98951 -0.034787171 -0.029096216 -0.039738953 -0.035526345 -409.98951 0 Loop time of 19.245 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 = -409.989494619 -409.989507408 -409.989507408 Force two-norm initial, final = 0.142942 5.39528e-05 Force max component initial, final = 0.102621 3.37661e-05 Final line search alpha, max atom move = 1 3.37661e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 94.85 Neigh | 0.049066 | 0.049066 | 0.049066 | 0.0 | 0.25 Comm | 0.22745 | 0.22745 | 0.22745 | 0.0 | 1.18 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.01 Other | | 0.7137 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 58070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58070 -409.98377 -409.98377 10.710639 -123.00445 105.46904 49.667332 -409.98377 0 58100 -409.98378 -409.98378 -0.79138509 -2.0213789 1.6031279 -1.9559043 -409.98378 0 58200 -409.98378 -409.98378 -0.17684277 -0.24226727 0.057381604 -0.34564265 -409.98378 0 58300 -409.98378 -409.98378 -0.069762195 0.037426896 0.085653094 -0.33236657 -409.98378 0 58400 -409.98378 -409.98378 -0.030330359 0.0072152774 -0.051798256 -0.0464081 -409.98378 0 58500 -409.98378 -409.98378 1.8498429e-05 8.6406636e-05 7.6137647e-05 -0.000107049 -409.98378 0 58600 -409.98378 -409.98378 1.8621439e-08 1.0892079e-07 1.1006728e-07 -1.6312375e-07 -409.98378 0 58662 -409.98378 -409.98378 4.9153749e-08 5.4072549e-08 5.2517025e-08 4.0871675e-08 -409.98378 0 Loop time of 26.9297 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 = -409.983765518 -409.983779647 -409.983779647 Force two-norm initial, final = 0.144735 9.65913e-11 Force max component initial, final = 0.104523 4.59514e-11 Final line search alpha, max atom move = 1 4.59514e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.633 | 25.633 | 25.633 | 0.0 | 95.18 Neigh | 0.069687 | 0.069687 | 0.069687 | 0.0 | 0.26 Comm | 0.27396 | 0.27396 | 0.27396 | 0.0 | 1.02 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 0.9513 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58662 -409.97755 -409.97755 12.403931 -122.24307 105.14738 54.307482 -409.97755 0 58700 -409.97757 -409.97757 1.1735464 5.7992679 -0.33555641 -1.9430722 -409.97757 0 58800 -409.97757 -409.97757 0.84919541 0.35638447 1.4181346 0.77306715 -409.97757 0 58900 -409.97757 -409.97757 0.16376455 -0.061014615 0.23278042 0.31952784 -409.97757 0 59000 -409.97757 -409.97757 0.020266461 -0.021693354 -0.035763173 0.11825591 -409.97757 0 59100 -409.97757 -409.97757 -0.002737794 -0.00095404564 -0.0044141731 -0.0028451633 -409.97757 0 59200 -409.97757 -409.97757 8.1900242e-06 6.0811633e-06 8.4881339e-06 1.0000775e-05 -409.97757 0 59300 -409.97757 -409.97757 -1.0166029e-08 -1.3642972e-08 1.3967132e-08 -3.0822248e-08 -409.97757 0 59342 -409.97757 -409.97757 -5.3729229e-08 -4.8991249e-08 -3.8112685e-08 -7.4083754e-08 -409.97757 0 Loop time of 30.7681 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 = -409.977551345 -409.977566801 -409.977566801 Force two-norm initial, final = 0.145428 8.69746e-11 Force max component initial, final = 0.103876 6.29522e-11 Final line search alpha, max atom move = 1 6.29522e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.101 | 29.101 | 29.101 | 0.0 | 94.58 Neigh | 0.049515 | 0.049515 | 0.049515 | 0.0 | 0.16 Comm | 0.39883 | 0.39883 | 0.39883 | 0.0 | 1.30 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 1.217 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 59342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59342 -409.97089 -409.97089 12.507434 -123.21294 102.9251 57.810146 -409.97089 0 59400 -409.97091 -409.97091 0.50622778 -4.3038089 0.19691485 5.6255774 -409.97091 0 59500 -409.97091 -409.97091 -0.13011857 -0.20645915 -0.037679593 -0.14621696 -409.97091 0 59600 -409.97091 -409.97091 -0.0001404946 0.0035861431 -0.0037800477 -0.00022757924 -409.97091 0 59700 -409.97091 -409.97091 5.25097e-05 0.00039653649 0.00046189381 -0.0007009012 -409.97091 0 59800 -409.97091 -409.97091 2.2762121e-08 3.2826733e-08 2.8524452e-08 6.9351768e-09 -409.97091 0 59900 -409.97091 -409.97091 3.5492933e-08 1.7014578e-08 3.8794046e-08 5.0670176e-08 -409.97091 0 59961 -409.97091 -409.97091 4.8846899e-09 6.0993081e-09 1.0662984e-08 -2.1082223e-09 -409.97091 0 Loop time of 28.0663 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.970892408 -409.970909058 -409.970909058 Force two-norm initial, final = 0.145964 1.10982e-11 Force max component initial, final = 0.104701 9.06057e-12 Final line search alpha, max atom move = 1 9.06057e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.539 | 26.539 | 26.539 | 0.0 | 94.56 Neigh | 0.090315 | 0.090315 | 0.090315 | 0.0 | 0.32 Comm | 0.34198 | 0.34198 | 0.34198 | 0.0 | 1.22 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.08 Other | | 1.073 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59961 -409.96383 -409.96383 14.019709 -122.84933 103.19749 61.710974 -409.96383 0 60000 -409.96385 -409.96385 -0.75926016 -0.32462358 -1.0936166 -0.85954034 -409.96385 0 60100 -409.96385 -409.96385 -0.0083103336 0.093398051 0.013219303 -0.13154835 -409.96385 0 60194 -409.96385 -409.96385 -0.014707681 -0.020709541 -0.01144301 -0.011970491 -409.96385 0 Loop time of 10.6708 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963829914 -409.963847904 -409.963847904 Force two-norm initial, final = 0.147151 2.29976e-05 Force max component initial, final = 0.104393 1.75997e-05 Final line search alpha, max atom move = 1 1.75997e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 94.03 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.11 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 1.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.01 Other | | 0.4106 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60194 -409.95641 -409.95641 14.323476 -121.98685 101.03063 63.926653 -409.95641 0 60200 -409.95642 -409.95642 4.8548261 8.4675202 6.4032958 -0.30633762 -409.95642 0 60300 -409.95643 -409.95643 0.032517964 -0.099306049 -0.047938276 0.24479822 -409.95643 0 60400 -409.95643 -409.95643 0.23943268 0.050377743 0.36207913 0.30584115 -409.95643 0 60500 -409.95643 -409.95643 0.001792152 -0.015197047 0.020186578 0.00038692471 -409.95643 0 60600 -409.95643 -409.95643 -9.7817309e-05 -9.5889227e-05 -9.7122515e-05 -0.00010044019 -409.95643 0 60700 -409.95643 -409.95643 -6.4380203e-08 -5.6033147e-08 -6.8913343e-08 -6.8194119e-08 -409.95643 0 60716 -409.95643 -409.95643 -7.6080603e-10 2.8823497e-08 -1.6810324e-08 -1.4295591e-08 -409.95643 0 Loop time of 23.7327 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 = -409.956406231 -409.956425223 -409.956425223 Force two-norm initial, final = 0.146337 3.12358e-11 Force max component initial, final = 0.103662 2.44954e-11 Final line search alpha, max atom move = 1 2.44954e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.533 | 22.533 | 22.533 | 0.0 | 94.95 Neigh | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.50 Comm | 0.27083 | 0.27083 | 0.27083 | 0.0 | 1.14 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.09 Other | | 0.7879 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60716 -409.94867 -409.94867 14.190777 -122.20759 98.254487 66.525438 -409.94867 0 60800 -409.94869 -409.94869 -0.070978609 0.65456626 -1.304607 0.43710494 -409.94869 0 60900 -409.94869 -409.94869 -0.38148503 -0.19840954 -0.35331504 -0.5927305 -409.94869 0 61000 -409.94869 -409.94869 0.085119763 -0.008327739 0.28342609 -0.019739061 -409.94869 0 61100 -409.94869 -409.94869 -0.00034239774 0.00046771404 -0.0012177688 -0.00027713848 -409.94869 0 61200 -409.94869 -409.94869 -4.2789904e-05 -3.9531395e-05 -4.520424e-05 -4.3634076e-05 -409.94869 0 61300 -409.94869 -409.94869 5.5979031e-08 2.317422e-08 1.6791043e-07 -2.3147557e-08 -409.94869 0 61367 -409.94869 -409.94869 2.0500749e-08 2.8133168e-08 1.9853577e-08 1.3515501e-08 -409.94869 0 Loop time of 29.6237 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 = -409.948665779 -409.948685611 -409.948685611 Force two-norm initial, final = 0.146042 4.29914e-11 Force max component initial, final = 0.10385 2.3909e-11 Final line search alpha, max atom move = 1 2.3909e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.004 | 28.004 | 28.004 | 0.0 | 94.53 Neigh | 0.089924 | 0.089924 | 0.089924 | 0.0 | 0.30 Comm | 0.46286 | 0.46286 | 0.46286 | 0.0 | 1.56 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.01 Other | | 1.065 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 61367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61367 -409.94064 -409.94064 15.106863 -120.94237 96.511086 69.751875 -409.94064 0 61400 -409.94066 -409.94066 4.8101498 4.9441566 8.845501 0.64079186 -409.94066 0 61500 -409.94066 -409.94066 -0.052979973 -0.041509918 -0.053983384 -0.063446616 -409.94066 0 61600 -409.94066 -409.94066 0.00026831531 0.0030564808 -0.0086785854 0.0064270505 -409.94066 0 61700 -409.94066 -409.94066 0.0011274352 0.003054341 0.0028091986 -0.0024812341 -409.94066 0 61800 -409.94066 -409.94066 4.3872227e-08 -7.933344e-08 1.55164e-07 5.5786122e-08 -409.94066 0 61818 -409.94066 -409.94066 -2.5603781e-08 1.3923125e-08 6.7325479e-08 -1.5805995e-07 -409.94066 0 Loop time of 20.5606 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940643817 -409.94066459 -409.94066459 Force two-norm initial, final = 0.145623 2.29356e-10 Force max component initial, final = 0.102776 1.34317e-10 Final line search alpha, max atom move = 1 1.34317e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 94.86 Neigh | 0.098486 | 0.098486 | 0.098486 | 0.0 | 0.48 Comm | 0.27963 | 0.27963 | 0.27963 | 0.0 | 1.36 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.10 Other | | 0.6579 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 61818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61818 -409.93238 -409.93238 15.577496 -119.82585 94.674401 71.88394 -409.93238 0 61900 -409.9324 -409.9324 2.2629476 4.3021877 1.0912756 1.3953794 -409.9324 0 62000 -409.9324 -409.9324 0.044827161 0.010756655 0.08129254 0.042432288 -409.9324 0 62100 -409.9324 -409.9324 0.013474578 -0.010048074 0.042368234 0.008103573 -409.9324 0 62200 -409.9324 -409.9324 -4.5168067e-05 0.0043299721 -0.0035302215 -0.00093525488 -409.9324 0 62300 -409.9324 -409.9324 -1.3214849e-07 4.5824159e-07 -5.532227e-07 -3.0146437e-07 -409.9324 0 62400 -409.9324 -409.9324 -3.7541675e-09 5.572059e-09 -2.558623e-08 8.7516681e-09 -409.9324 0 62440 -409.9324 -409.9324 -2.3295028e-09 -5.2259884e-09 -2.0144076e-09 2.5188754e-10 -409.9324 0 Loop time of 28.2849 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 = -409.932380522 -409.932402032 -409.932402032 Force two-norm initial, final = 0.144917 5.7701e-12 Force max component initial, final = 0.101828 4.4414e-12 Final line search alpha, max atom move = 1 4.4414e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.812 | 26.812 | 26.812 | 0.0 | 94.79 Neigh | 0.13523 | 0.13523 | 0.13523 | 0.0 | 0.48 Comm | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.14 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.00 Other | | 1.013 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62440 -409.92392 -409.92392 15.974941 -118.50295 92.749512 73.678257 -409.92392 0 62500 -409.92394 -409.92394 -0.54633202 -0.44679551 -0.88065011 -0.31155046 -409.92394 0 62600 -409.92394 -409.92394 0.021103146 0.041626824 0.027651611 -0.0059689975 -409.92394 0 62700 -409.92394 -409.92394 0.0017519374 0.00274233 0.0010322757 0.0014812065 -409.92394 0 62800 -409.92394 -409.92394 2.5725584e-06 -8.3352852e-05 -8.6115878e-05 0.00017718641 -409.92394 0 62889 -409.92394 -409.92394 5.8868492e-08 8.5200452e-08 8.2558924e-08 8.8460989e-09 -409.92394 0 Loop time of 20.2958 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 = -409.923915046 -409.923937151 -409.923937151 Force two-norm initial, final = 0.143953 1.07717e-10 Force max component initial, final = 0.100705 7.24098e-11 Final line search alpha, max atom move = 1 7.24098e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.285 | 19.285 | 19.285 | 0.0 | 95.02 Neigh | 0.069701 | 0.069701 | 0.069701 | 0.0 | 0.34 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 0.99 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.01 Other | | 0.7379 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62889 -409.91529 -409.91529 15.553395 -117.85302 90.696345 73.816861 -409.91529 0 62900 -409.91531 -409.91531 -10.347385 -10.330161 -11.482657 -9.2293363 -409.91531 0 63000 -409.91531 -409.91531 -0.79405143 -0.45370588 -0.71513244 -1.213316 -409.91531 0 63100 -409.91531 -409.91531 0.01563381 0.091079008 -0.10481727 0.060639694 -409.91531 0 63200 -409.91531 -409.91531 -0.0027301281 -0.0087522002 0.017855377 -0.017293561 -409.91531 0 63300 -409.91531 -409.91531 -0.00032878951 -0.00033044298 -0.00025773296 -0.00039819258 -409.91531 0 63400 -409.91531 -409.91531 2.9931307e-07 -1.8056824e-06 3.0179993e-06 -3.1437775e-07 -409.91531 0 63500 -409.91531 -409.91531 -2.9213521e-09 -8.7693436e-10 -3.9227092e-09 -3.9644126e-09 -409.91531 0 63600 -409.91531 -409.91531 1.0598324e-09 5.7346997e-09 4.9628141e-10 -3.0514838e-09 -409.91531 0 Loop time of 32.1712 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 = -409.915286792 -409.91530917 -409.91530917 Force two-norm initial, final = 0.142728 6.04413e-12 Force max component initial, final = 0.100154 4.87384e-12 Final line search alpha, max atom move = 1 4.87384e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.458 | 30.458 | 30.458 | 0.0 | 94.67 Neigh | 0.094504 | 0.094504 | 0.094504 | 0.0 | 0.29 Comm | 0.4085 | 0.4085 | 0.4085 | 0.0 | 1.27 Output | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.06 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.01 Other | | 1.188 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63600 -409.90653 -409.90653 16.539182 -115.26832 88.625734 76.260135 -409.90653 0 63700 -409.90656 -409.90656 0.05520116 0.021804092 0.16877807 -0.024978678 -409.90656 0 63732 -409.90656 -409.90656 -0.038110124 -0.053930356 -0.0470169 -0.013383116 -409.90656 0 Loop time of 6.13261 on 1 procs for 132 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906534393 -409.906557237 -409.906557237 Force two-norm initial, final = 0.141234 8.27281e-05 Force max component initial, final = 0.0979588 4.58351e-05 Final line search alpha, max atom move = 1 4.58351e-05 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6746 | 5.6746 | 5.6746 | 0.0 | 92.53 Neigh | 0.093914 | 0.093914 | 0.093914 | 0.0 | 1.53 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 2.50 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Other | | 0.2103 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63732 -409.89769 -409.89769 16.686672 -113.41675 86.411317 77.065446 -409.89769 0 63800 -409.89772 -409.89772 0.14124509 -1.2436978 0.26978369 1.3976493 -409.89772 0 63900 -409.89772 -409.89772 0.2079451 0.14647275 0.21917648 0.25818608 -409.89772 0 64000 -409.89772 -409.89772 0.01250976 0.033513074 -0.029125444 0.03314165 -409.89772 0 64100 -409.89772 -409.89772 0.00045898729 0.010641783 0.0037434834 -0.013008304 -409.89772 0 64200 -409.89772 -409.89772 2.2082706e-07 2.3023894e-06 2.972883e-06 -4.6127913e-06 -409.89772 0 64300 -409.89772 -409.89772 -5.9914353e-09 -1.4726574e-08 1.9673976e-08 -2.2921708e-08 -409.89772 0 64307 -409.89772 -409.89772 2.5695956e-09 2.2850041e-09 3.3313725e-09 2.0924103e-09 -409.89772 0 Loop time of 26.0806 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 = -409.897692845 -409.897715752 -409.897715752 Force two-norm initial, final = 0.139502 6.72228e-12 Force max component initial, final = 0.0963865 2.83106e-12 Final line search alpha, max atom move = 1 2.83106e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.703 | 24.703 | 24.703 | 0.0 | 94.72 Neigh | 0.086959 | 0.086959 | 0.086959 | 0.0 | 0.33 Comm | 0.2998 | 0.2998 | 0.2998 | 0.0 | 1.15 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.08 Other | | 0.9686 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64307 -409.8888 -409.8888 17.585216 -109.99362 84.782457 77.966809 -409.8888 0 64400 -409.88882 -409.88882 0.19516074 0.28019331 0.14513828 0.16015064 -409.88882 0 64476 -409.88882 -409.88882 0.073311268 0.10912102 0.051220302 0.059592477 -409.88882 0 Loop time of 7.7549 on 1 procs for 169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888797489 -409.888820532 -409.888820532 Force two-norm initial, final = 0.137169 0.00011838 Force max component initial, final = 0.0934785 9.27434e-05 Final line search alpha, max atom move = 1 9.27434e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2296 | 7.2296 | 7.2296 | 0.0 | 93.23 Neigh | 0.090405 | 0.090405 | 0.090405 | 0.0 | 1.17 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 2.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Other | | 0.2692 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64476 -409.87989 -409.87989 17.694096 -107.872 82.265389 78.6889 -409.87989 0 64500 -409.87991 -409.87991 2.9403914 1.7089793 2.970586 4.1416088 -409.87991 0 64600 -409.87991 -409.87991 0.73960689 0.10696265 0.39889211 1.7129659 -409.87991 0 64700 -409.87991 -409.87991 0.07810701 -0.094231454 0.0063323776 0.32222011 -409.87991 0 64800 -409.87991 -409.87991 -0.024262413 -0.14222403 -0.036798507 0.1062353 -409.87991 0 64900 -409.87991 -409.87991 -6.9220664e-06 -3.2180591e-05 8.4954064e-05 -7.3539671e-05 -409.87991 0 65000 -409.87991 -409.87991 5.8056471e-07 -6.3896435e-06 7.0665516e-06 1.064786e-06 -409.87991 0 65060 -409.87991 -409.87991 1.9560568e-07 2.7070679e-07 2.2653185e-07 8.9578403e-08 -409.87991 0 Loop time of 26.5273 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 = -409.879886709 -409.879909624 -409.879909624 Force two-norm initial, final = 0.135139 3.14227e-10 Force max component initial, final = 0.0916766 2.3008e-10 Final line search alpha, max atom move = 1 2.3008e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.26 | 25.26 | 25.26 | 0.0 | 95.22 Neigh | 0.069587 | 0.069587 | 0.069587 | 0.0 | 0.26 Comm | 0.28141 | 0.28141 | 0.28141 | 0.0 | 1.06 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.01 Other | | 0.9148 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65060 -409.87099 -409.87099 17.602217 -105.14863 80.079935 77.875347 -409.87099 0 65100 -409.87101 -409.87101 -0.88787468 -0.99459841 -2.4945354 0.82550977 -409.87101 0 65200 -409.87101 -409.87101 -0.62568483 0.087914247 -1.7965304 -0.16843838 -409.87101 0 65300 -409.87101 -409.87101 -0.21143602 0.020176703 -0.22333269 -0.43115208 -409.87101 0 65400 -409.87101 -409.87101 -0.14617903 -0.16083916 -0.25137731 -0.026320609 -409.87101 0 65500 -409.87101 -409.87101 -0.0068578648 0.0053981672 -0.0023836133 -0.023588148 -409.87101 0 65600 -409.87101 -409.87101 -2.5495953e-06 -3.0259088e-06 -4.2603785e-06 -3.6249856e-07 -409.87101 0 65700 -409.87101 -409.87101 -1.0736571e-08 4.4171282e-08 -3.9798478e-08 -3.6582516e-08 -409.87101 0 65800 -409.87101 -409.87101 -1.3602646e-09 -4.8563321e-09 -2.993914e-09 3.7694523e-09 -409.87101 0 65900 -409.87101 -409.87101 -3.1377971e-09 2.5544135e-09 -7.1542213e-09 -4.8135833e-09 -409.87101 0 65919 -409.87101 -409.87101 -9.0560404e-10 -1.8268635e-09 -9.0604504e-10 1.6096417e-11 -409.87101 0 Loop time of 39.0802 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.870992034 -409.871014844 -409.871014844 Force two-norm initial, final = 0.132256 3.17313e-12 Force max component initial, final = 0.0893633 1.55271e-12 Final line search alpha, max atom move = 1 1.55271e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.926 | 36.926 | 36.926 | 0.0 | 94.49 Neigh | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.37 Comm | 0.5134 | 0.5134 | 0.5134 | 0.0 | 1.31 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.01 Other | | 1.496 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 65919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65919 -409.86215 -409.86215 16.030601 -104.19677 76.502707 75.785868 -409.86215 0 66000 -409.86217 -409.86217 -0.24731588 -0.55077348 -1.5165081 1.3253339 -409.86217 0 66100 -409.86217 -409.86217 -0.0023194403 0.00088456355 -0.0097382553 0.0018953709 -409.86217 0 66200 -409.86217 -409.86217 -7.0278782e-06 2.3448844e-05 -3.4742563e-05 -9.7899162e-06 -409.86217 0 66300 -409.86217 -409.86217 1.4111793e-08 -1.9548637e-07 -1.3002519e-07 3.6784694e-07 -409.86217 0 66400 -409.86217 -409.86217 1.2343622e-08 3.2294629e-09 2.2758021e-08 1.1043384e-08 -409.86217 0 66412 -409.86217 -409.86217 -1.7104111e-08 -8.8560409e-09 -2.5499472e-08 -1.6956821e-08 -409.86217 0 Loop time of 22.431 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 = -409.862147549 -409.862169421 -409.862169421 Force two-norm initial, final = 0.129246 2.91824e-11 Force max component initial, final = 0.0885555 2.16711e-11 Final line search alpha, max atom move = 1 2.16711e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.28 | 21.28 | 21.28 | 0.0 | 94.87 Neigh | 0.090095 | 0.090095 | 0.090095 | 0.0 | 0.40 Comm | 0.24738 | 0.24738 | 0.24738 | 0.0 | 1.10 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.10 Other | | 0.7918 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66412 -409.85338 -409.85338 16.639973 -101.30133 74.57293 76.648316 -409.85338 0 66500 -409.8534 -409.8534 -2.3586991 -3.9156687 -3.9491004 0.78867193 -409.8534 0 66600 -409.8534 -409.8534 -0.8446201 -1.5575463 -0.57509859 -0.40121544 -409.8534 0 66700 -409.8534 -409.8534 -0.15703974 -0.11075111 -0.26628304 -0.094085072 -409.8534 0 66800 -409.8534 -409.8534 -0.018834883 -0.038051277 -0.0053245213 -0.01312885 -409.8534 0 66900 -409.8534 -409.8534 0.0030884288 0.0035061852 0.0045852549 0.0011738464 -409.8534 0 66965 -409.8534 -409.8534 -9.2725114e-06 0.00081611087 -0.00088131112 3.7382719e-05 -409.8534 0 Loop time of 24.9789 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 = -409.853380678 -409.853402374 -409.853402374 Force two-norm initial, final = 0.127095 1.3656e-06 Force max component initial, final = 0.0860958 7.49007e-07 Final line search alpha, max atom move = 1 7.49007e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.542 | 23.542 | 23.542 | 0.0 | 94.25 Neigh | 0.073524 | 0.073524 | 0.073524 | 0.0 | 0.29 Comm | 0.34616 | 0.34616 | 0.34616 | 0.0 | 1.39 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.00 Other | | 1.016 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66965 -409.84473 -409.84473 17.524263 -96.857005 72.048014 77.38178 -409.84473 0 67000 -409.84475 -409.84475 1.4411737 -1.184378 -0.24950227 5.7574012 -409.84475 0 67100 -409.84475 -409.84475 0.18160671 -0.29235071 0.86516043 -0.027989605 -409.84475 0 67200 -409.84475 -409.84475 0.051204533 -0.29252713 0.44568421 0.00045651585 -409.84475 0 67300 -409.84475 -409.84475 0.066527384 0.053943773 0.083692728 0.06194565 -409.84475 0 67400 -409.84475 -409.84475 2.5352619e-05 9.929688e-05 -7.2127095e-05 4.8888071e-05 -409.84475 0 67500 -409.84475 -409.84475 1.4514789e-07 1.2895663e-07 2.1136465e-07 9.5122395e-08 -409.84475 0 67554 -409.84475 -409.84475 7.4424136e-09 2.6066009e-09 9.5719412e-09 1.0148699e-08 -409.84475 0 Loop time of 26.6436 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 = -409.844730467 -409.844751495 -409.844751495 Force two-norm initial, final = 0.123785 1.37889e-11 Force max component initial, final = 0.0823196 8.62535e-12 Final line search alpha, max atom move = 1 8.62535e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.139 | 25.139 | 25.139 | 0.0 | 94.35 Neigh | 0.024643 | 0.024643 | 0.024643 | 0.0 | 0.09 Comm | 0.48769 | 0.48769 | 0.48769 | 0.0 | 1.83 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.00 Other | | 0.9907 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 67554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67554 -409.83622 -409.83622 16.162724 -95.440094 69.411395 74.51687 -409.83622 0 67600 -409.83624 -409.83624 1.4444224 4.6330367 -7.5209527 7.2211831 -409.83624 0 67700 -409.83624 -409.83624 -0.54035117 -0.18559546 -0.70664149 -0.72881657 -409.83624 0 67800 -409.83624 -409.83624 0.0032564867 0.063946161 -0.12426301 0.070086313 -409.83624 0 67900 -409.83624 -409.83624 0.012197507 -0.033555107 0.094718228 -0.024570599 -409.83624 0 68000 -409.83624 -409.83624 0.00047800822 -0.00013261262 0.00012586883 0.0014407684 -409.83624 0 68036 -409.83624 -409.83624 1.0372446e-05 1.4376359e-05 1.5601225e-05 1.1397535e-06 -409.83624 0 Loop time of 21.8301 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 = -409.836218032 -409.836238093 -409.836238093 Force two-norm initial, final = 0.120519 1.90906e-08 Force max component initial, final = 0.0811164 1.32595e-08 Final line search alpha, max atom move = 1 1.32595e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.846 | 20.846 | 20.846 | 0.0 | 95.49 Neigh | 0.04526 | 0.04526 | 0.04526 | 0.0 | 0.21 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.88 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.7446 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68036 -409.82787 -409.82787 16.604809 -90.999782 67.324387 73.489822 -409.82787 0 68100 -409.82789 -409.82789 -1.0575803 -0.35320066 -2.3821992 -0.43734107 -409.82789 0 68200 -409.82789 -409.82789 -0.37455082 -0.093795262 -0.042411516 -0.98744568 -409.82789 0 68300 -409.82789 -409.82789 -0.089997667 0.25252846 -0.34661452 -0.17590694 -409.82789 0 68400 -409.82789 -409.82789 0.22587151 0.17223283 -0.079278675 0.58466036 -409.82789 0 68482 -409.82789 -409.82789 -0.00069096665 -0.00034824489 -0.00085049378 -0.00087416126 -409.82789 0 Loop time of 20.1472 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 = -409.827870405 -409.827889651 -409.827889651 Force two-norm initial, final = 0.116598 1.16122e-06 Force max component initial, final = 0.0773434 7.42966e-07 Final line search alpha, max atom move = 1 7.42966e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 94.42 Neigh | 0.049103 | 0.049103 | 0.049103 | 0.0 | 0.24 Comm | 0.30343 | 0.30343 | 0.30343 | 0.0 | 1.51 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.11 Other | | 0.7495 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68482 -409.81972 -409.81972 15.488853 -89.987353 64.990459 71.463452 -409.81972 0 68500 -409.81973 -409.81973 2.46828 2.9132831 1.5404259 2.9511309 -409.81973 0 68600 -409.81974 -409.81974 0.039474276 0.030967105 0.083431656 0.0040240666 -409.81974 0 68700 -409.81974 -409.81974 0.0045784434 0.0095064752 -0.014125034 0.01835389 -409.81974 0 68800 -409.81974 -409.81974 -0.0003938346 -0.00069223255 -0.00050920355 1.9932297e-05 -409.81974 0 68900 -409.81974 -409.81974 9.877403e-08 1.1526813e-07 9.2636755e-08 8.8417208e-08 -409.81974 0 68995 -409.81974 -409.81974 -1.8772275e-09 -5.1654037e-09 -6.3302019e-09 5.8639232e-09 -409.81974 0 Loop time of 23.2956 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 = -409.819718641 -409.819736915 -409.819736915 Force two-norm initial, final = 0.114048 1.0572e-11 Force max component initial, final = 0.0764839 5.38019e-12 Final line search alpha, max atom move = 1 5.38019e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.912 | 21.912 | 21.912 | 0.0 | 94.06 Neigh | 0.094571 | 0.094571 | 0.094571 | 0.0 | 0.41 Comm | 0.40434 | 0.40434 | 0.40434 | 0.0 | 1.74 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.00 Other | | 0.883 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 68995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68995 -409.81179 -409.81179 13.591128 -86.636923 59.525248 67.88506 -409.81179 0 69000 -409.8118 -409.8118 -3.2078842 -6.8199506 0.44848716 -3.2521891 -409.8118 0 69100 -409.8118 -409.8118 -0.01008899 -0.057950634 -0.52945039 0.55713406 -409.8118 0 69200 -409.8118 -409.8118 0.01939907 -0.50731358 0.16931888 0.3961919 -409.8118 0 69300 -409.8118 -409.8118 -0.031971898 -0.021352862 -0.058606886 -0.015955947 -409.8118 0 69400 -409.8118 -409.8118 -0.00033970418 0.0036152152 0.0028115253 -0.0074458531 -409.8118 0 69500 -409.8118 -409.8118 -1.4830476e-05 -1.4167148e-05 -1.2801272e-05 -1.7523009e-05 -409.8118 0 69514 -409.8118 -409.8118 -5.8813312e-06 -3.1280779e-05 2.3717166e-05 -1.0080381e-05 -409.8118 0 Loop time of 23.5579 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 = -409.811786245 -409.811803128 -409.811803128 Force two-norm initial, final = 0.108188 3.46837e-08 Force max component initial, final = 0.0736371 2.65885e-08 Final line search alpha, max atom move = 1 2.65885e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.365 | 22.365 | 22.365 | 0.0 | 94.94 Neigh | 0.073588 | 0.073588 | 0.073588 | 0.0 | 0.31 Comm | 0.29428 | 0.29428 | 0.29428 | 0.0 | 1.25 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.00 Other | | 0.8232 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69514 -409.80409 -409.80409 14.628977 -82.132513 58.508757 67.510687 -409.80409 0 69600 -409.80411 -409.80411 -0.94338019 -4.259934 1.3606761 0.069117297 -409.80411 0 69700 -409.80411 -409.80411 0.13108518 0.087588345 -0.09523758 0.40090477 -409.80411 0 69800 -409.80411 -409.80411 0.05253609 -0.072439512 0.037751209 0.19229657 -409.80411 0 69900 -409.80411 -409.80411 -0.011844996 -0.013853956 -0.0058124702 -0.015868561 -409.80411 0 70000 -409.80411 -409.80411 -3.3604825e-06 -3.3196794e-06 -6.7779931e-06 1.6225045e-08 -409.80411 0 70099 -409.80411 -409.80411 1.5760945e-07 2.5486041e-07 4.0537746e-08 1.7743019e-07 -409.80411 0 Loop time of 26.5324 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 = -409.804093742 -409.804109835 -409.804109835 Force two-norm initial, final = 0.104932 2.86497e-10 Force max component initial, final = 0.0698093 2.16632e-10 Final line search alpha, max atom move = 1 2.16632e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.109 | 25.109 | 25.109 | 0.0 | 94.63 Neigh | 0.06545 | 0.06545 | 0.06545 | 0.0 | 0.25 Comm | 0.35062 | 0.35062 | 0.35062 | 0.0 | 1.32 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.021596 | 0.021596 | 0.021596 | 0.0 | 0.08 Other | | 0.9858 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70099 -409.79667 -409.79667 15.614703 -76.598422 57.271147 66.171384 -409.79667 0 70100 -409.79667 -409.79667 -16.671768 -17.464468 -3.5974433 -28.953395 -409.79667 0 70200 -409.79668 -409.79668 0.052042259 -2.0249187 -1.0533886 3.2344341 -409.79668 0 70300 -409.79668 -409.79668 -0.48441944 -0.50495317 -0.18678972 -0.76151541 -409.79668 0 70400 -409.79668 -409.79668 -0.27851318 -0.60266815 -0.067982399 -0.16488898 -409.79668 0 70500 -409.79668 -409.79668 0.0076279174 -0.003554482 0.0036105472 0.022827687 -409.79668 0 70600 -409.79668 -409.79668 -2.0613908e-05 1.1927254e-05 -7.7021558e-05 3.252579e-06 -409.79668 0 70700 -409.79668 -409.79668 -1.8328164e-07 1.806649e-06 3.3678782e-06 -5.7243721e-06 -409.79668 0 70791 -409.79668 -409.79668 -1.8673061e-08 -1.9638315e-08 -1.5895532e-08 -2.0485336e-08 -409.79668 0 Loop time of 31.4533 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 = -409.796666231 -409.796681344 -409.796681344 Force two-norm initial, final = 0.100605 2.86228e-11 Force max component initial, final = 0.0651062 1.74117e-11 Final line search alpha, max atom move = 1 1.74117e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.725 | 29.725 | 29.725 | 0.0 | 94.51 Neigh | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.39 Comm | 0.32901 | 0.32901 | 0.32901 | 0.0 | 1.05 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.07 Other | | 1.254 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 70791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70791 -409.78953 -409.78953 13.958685 -73.889454 52.827673 62.937837 -409.78953 0 70800 -409.78954 -409.78954 -4.2654426 -1.5035306 -5.7998808 -5.4929165 -409.78954 0 70900 -409.78954 -409.78954 -0.58011461 -0.36864928 -0.79558656 -0.57610799 -409.78954 0 71000 -409.78954 -409.78954 0.00664602 -0.0018746925 -0.038320539 0.060133292 -409.78954 0 71029 -409.78954 -409.78954 0.0055762074 0.0098467449 0.023512942 -0.016631065 -409.78954 0 Loop time of 10.8418 on 1 procs for 238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789525539 -409.789539348 -409.789539348 Force two-norm initial, final = 0.0956241 4.40706e-05 Force max component initial, final = 0.0628044 1.99852e-05 Final line search alpha, max atom move = 1 1.99852e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 93.26 Neigh | 0.12253 | 0.12253 | 0.12253 | 0.0 | 1.13 Comm | 0.12768 | 0.12768 | 0.12768 | 0.0 | 1.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.19 Other | | 0.4599 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 71029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71029 -409.78269 -409.78269 13.02262 -70.987121 49.973559 60.081421 -409.78269 0 71100 -409.7827 -409.7827 -2.4229197 -1.2750806 -2.5577389 -3.4359397 -409.7827 0 71200 -409.7827 -409.7827 -0.012245678 -0.013412506 -0.018013206 -0.0053113205 -409.7827 0 71300 -409.7827 -409.7827 -0.00033565177 -0.00062250768 -0.00030225078 -8.2196856e-05 -409.7827 0 71400 -409.7827 -409.7827 -5.8929085e-06 -1.793081e-05 -1.3776444e-05 1.4028529e-05 -409.7827 0 71485 -409.7827 -409.7827 1.892734e-09 7.9254979e-10 3.4373851e-09 1.448267e-09 -409.7827 0 Loop time of 20.5848 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 = -409.782689119 -409.78270172 -409.78270172 Force two-norm initial, final = 0.0913646 5.19178e-12 Force max component initial, final = 0.0603382 2.9217e-12 Final line search alpha, max atom move = 1 2.9217e-12 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 94.50 Neigh | 0.073908 | 0.073908 | 0.073908 | 0.0 | 0.36 Comm | 0.2554 | 0.2554 | 0.2554 | 0.0 | 1.24 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.00 Other | | 0.8006 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 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 : 71485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71485 -409.77618 -409.77618 13.151531 -66.693928 47.360195 58.788325 -409.77618 0 71500 -409.77619 -409.77619 2.448051 3.1639127 -9.8770406 14.057281 -409.77619 0 71600 -409.77619 -409.77619 0.015397413 0.030126571 0.30866583 -0.29260016 -409.77619 0 71700 -409.77619 -409.77619 -0.010748983 -0.019721598 -0.078583391 0.066058039 -409.77619 0 71777 -409.77619 -409.77619 -2.9403335e-05 0.00015891845 0.00043689386 -0.00068402232 -409.77619 0 Loop time of 13.3426 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.776175969 -409.776187529 -409.776187529 Force two-norm initial, final = 0.0871811 2.38681e-06 Force max component initial, final = 0.0566896 5.8141e-07 Final line search alpha, max atom move = 1 5.8141e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 95.21 Neigh | 0.061535 | 0.061535 | 0.061535 | 0.0 | 0.46 Comm | 0.083739 | 0.083739 | 0.083739 | 0.0 | 0.63 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.00 Other | | 0.4933 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 71777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71777 -409.77 -409.77 11.763987 -63.102614 44.107937 54.286637 -409.77 0 71800 -409.77001 -409.77001 3.1688806 -1.8924012 -0.40654506 11.805588 -409.77001 0 71900 -409.77001 -409.77001 -0.47179349 -1.2342376 0.12873169 -0.30987453 -409.77001 0 72000 -409.77001 -409.77001 -0.16212597 0.0091262054 -0.28384924 -0.21165487 -409.77001 0 72100 -409.77001 -409.77001 -0.060618794 -0.1161095 -0.062435714 -0.0033111662 -409.77001 0 72200 -409.77001 -409.77001 1.2195904e-06 8.0973811e-05 8.511622e-05 -0.00016243126 -409.77001 0 72300 -409.77001 -409.77001 2.2597357e-06 2.1616776e-06 2.4976574e-06 2.1198721e-06 -409.77001 0 72335 -409.77001 -409.77001 -3.9168948e-07 -2.1676271e-07 -4.4559743e-07 -5.1270831e-07 -409.77001 0 Loop time of 25.3819 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 = -409.770004637 -409.770014881 -409.770014881 Force two-norm initial, final = 0.0815635 6.13574e-10 Force max component initial, final = 0.0536375 4.358e-10 Final line search alpha, max atom move = 1 4.358e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.972 | 23.972 | 23.972 | 0.0 | 94.45 Neigh | 0.073857 | 0.073857 | 0.073857 | 0.0 | 0.29 Comm | 0.39672 | 0.39672 | 0.39672 | 0.0 | 1.56 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.9376 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72335 -409.76419 -409.76419 11.090825 -59.039368 41.150568 51.161274 -409.76419 0 72400 -409.7642 -409.7642 -0.75191625 -0.99849878 -1.9660687 0.70881867 -409.7642 0 72500 -409.7642 -409.7642 -0.021196465 -0.069368837 -0.098893487 0.10467293 -409.7642 0 72509 -409.7642 -409.7642 0.0018177992 -0.0015633119 0.00021862526 0.0067980844 -409.7642 0 Loop time of 7.97247 on 1 procs for 174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764190303 -409.764199388 -409.764199388 Force two-norm initial, final = 0.0764669 1.77884e-05 Force max component initial, final = 0.0501842 5.7784e-06 Final line search alpha, max atom move = 1 5.7784e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5025 | 7.5025 | 7.5025 | 0.0 | 94.11 Neigh | 0.069702 | 0.069702 | 0.069702 | 0.0 | 0.87 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 1.77 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Other | | 0.2588 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72509 -409.75875 -409.75875 11.871061 -53.553451 38.241972 50.924662 -409.75875 0 72600 -409.75876 -409.75876 -0.096231055 0.40344986 0.4456168 -1.1377598 -409.75876 0 72700 -409.75876 -409.75876 -0.0069876269 -0.050250242 0.016645029 0.012642332 -409.75876 0 72800 -409.75876 -409.75876 -0.00016178122 -7.1232706e-05 -0.00021861103 -0.00019549992 -409.75876 0 72900 -409.75876 -409.75876 2.1206721e-06 -2.7242485e-06 2.7142597e-06 6.3720052e-06 -409.75876 0 72976 -409.75876 -409.75876 2.4087067e-09 3.2355072e-09 2.9518344e-08 -2.5527731e-08 -409.75876 0 Loop time of 21.1883 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758748881 -409.758757123 -409.758757123 Force two-norm initial, final = 0.0720448 4.42213e-11 Force max component initial, final = 0.0455215 2.5091e-11 Final line search alpha, max atom move = 1 2.5091e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 94.85 Neigh | 0.044904 | 0.044904 | 0.044904 | 0.0 | 0.21 Comm | 0.22771 | 0.22771 | 0.22771 | 0.0 | 1.07 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.021425 | 0.021425 | 0.021425 | 0.0 | 0.10 Other | | 0.7964 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72976 -409.7537 -409.7537 10.375968 -50.040709 35.204353 45.964258 -409.7537 0 73000 -409.7537 -409.7537 1.1178225 -0.81439753 0.41952041 3.7483446 -409.7537 0 73100 -409.75371 -409.75371 -0.41966279 0.24084396 -1.0568209 -0.44301142 -409.75371 0 73200 -409.75371 -409.75371 -0.15767739 -0.30575495 0.1198524 -0.28712961 -409.75371 0 73300 -409.75371 -409.75371 -0.029505119 -0.051197589 -0.059939041 0.022621274 -409.75371 0 73400 -409.75371 -409.75371 -0.00034663866 0.00042474285 0.0001148426 -0.0015795014 -409.75371 0 73500 -409.75371 -409.75371 7.4387534e-10 4.1345094e-08 -1.5921257e-08 -2.3192211e-08 -409.75371 0 73545 -409.75371 -409.75371 1.9830371e-08 3.3704332e-08 1.0661205e-08 1.5125576e-08 -409.75371 0 Loop time of 25.8443 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 = -409.7536984 -409.75370539 -409.75370539 Force two-norm initial, final = 0.066299 3.39158e-11 Force max component initial, final = 0.0425359 2.86505e-11 Final line search alpha, max atom move = 1 2.86505e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.435 | 24.435 | 24.435 | 0.0 | 94.55 Neigh | 0.073661 | 0.073661 | 0.073661 | 0.0 | 0.29 Comm | 0.26286 | 0.26286 | 0.26286 | 0.0 | 1.02 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.017574 | 0.017574 | 0.017574 | 0.0 | 0.07 Other | | 1.055 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73545 -409.74905 -409.74905 8.8772543 -46.462641 32.151259 40.943145 -409.74905 0 73600 -409.74905 -409.74905 0.14607341 0.26752612 0.96953315 -0.79883903 -409.74905 0 73700 -409.74905 -409.74905 -0.0048185193 -0.010669254 -0.014541749 0.010755445 -409.74905 0 73800 -409.74905 -409.74905 0.0031825745 0.0049826048 0.0016119412 0.0029531774 -409.74905 0 73900 -409.74905 -409.74905 6.9207108e-06 9.4355888e-06 7.2625579e-06 4.0639856e-06 -409.74905 0 73977 -409.74905 -409.74905 6.2631544e-09 8.089364e-09 1.6085538e-08 -5.3854389e-09 -409.74905 0 Loop time of 19.6966 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749047193 -409.749053027 -409.749053027 Force two-norm initial, final = 0.0604692 2.07463e-11 Force max component initial, final = 0.0394948 1.36731e-11 Final line search alpha, max atom move = 1 1.36731e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 94.36 Neigh | 0.073698 | 0.073698 | 0.073698 | 0.0 | 0.37 Comm | 0.30607 | 0.30607 | 0.30607 | 0.0 | 1.55 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.00 Other | | 0.7304 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73977 -409.74481 -409.74481 8.0980234 -42.15418 29.118189 37.330062 -409.74481 0 74000 -409.74481 -409.74481 7.3276146 7.324352 2.0742979 12.584194 -409.74481 0 74100 -409.74481 -409.74481 0.044550803 0.039179487 0.066283928 0.028188995 -409.74481 0 74200 -409.74481 -409.74481 -0.021113882 -0.056897074 -0.010138619 0.0036940475 -409.74481 0 74300 -409.74481 -409.74481 -7.8798379e-06 0.00042945432 -0.00022732266 -0.00022577118 -409.74481 0 74400 -409.74481 -409.74481 1.5553725e-08 1.587281e-08 3.8644614e-08 -7.8562496e-09 -409.74481 0 74461 -409.74481 -409.74481 1.8189347e-08 7.7158622e-09 3.319773e-08 1.3654447e-08 -409.74481 0 Loop time of 21.94 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 = -409.744806828 -409.744811693 -409.744811693 Force two-norm initial, final = 0.0549482 3.24766e-11 Force max component initial, final = 0.0358327 2.82192e-11 Final line search alpha, max atom move = 1 2.82192e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 94.21 Neigh | 0.073906 | 0.073906 | 0.073906 | 0.0 | 0.34 Comm | 0.33173 | 0.33173 | 0.33173 | 0.0 | 1.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.01 Other | | 0.8624 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74461 -409.74099 -409.74099 7.2979554 -37.798261 26.070812 33.621315 -409.74099 0 74500 -409.74099 -409.74099 -0.18934089 0.46425201 -0.11548938 -0.9167853 -409.74099 0 74600 -409.74099 -409.74099 0.026360188 0.4270698 -0.16027748 -0.18771176 -409.74099 0 74700 -409.74099 -409.74099 6.4449813e-05 0.00067494137 -0.00040724085 -7.4351076e-05 -409.74099 0 74800 -409.74099 -409.74099 7.2754294e-07 -1.8182441e-06 -7.8407999e-06 1.1841673e-05 -409.74099 0 74900 -409.74099 -409.74099 -2.2092284e-09 -4.0562654e-09 3.7835955e-09 -6.3550154e-09 -409.74099 0 75000 -409.74099 -409.74099 -1.297233e-08 -2.3505273e-08 4.5878592e-09 -1.9999575e-08 -409.74099 0 75002 -409.74099 -409.74099 2.0739713e-09 4.8929444e-09 1.0737011e-09 2.5526839e-10 -409.74099 0 Loop time of 24.2376 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 = -409.740987976 -409.740991944 -409.740991944 Force two-norm initial, final = 0.0493444 5.50052e-12 Force max component initial, final = 0.0321302 4.15932e-12 Final line search alpha, max atom move = 1 4.15932e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 94.69 Neigh | 0.073359 | 0.073359 | 0.073359 | 0.0 | 0.30 Comm | 0.35024 | 0.35024 | 0.35024 | 0.0 | 1.45 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.00 Other | | 0.8613 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71530 ave 71530 max 71530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71530 Ave neighs/atom = 616.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75002 -409.7376 -409.7376 6.4741901 -33.569131 24.583675 28.408026 -409.7376 0 75100 -409.7376 -409.7376 0.23044194 0.25816081 0.13778986 0.29537515 -409.7376 0 75200 -409.7376 -409.7376 0.097178528 0.049189655 0.17472318 0.067622751 -409.7376 0 75300 -409.7376 -409.7376 -0.0010696178 -0.0020185552 -0.0010542818 -0.00013601658 -409.7376 0 75400 -409.7376 -409.7376 1.3983196e-05 0.0001541913 -0.00015238475 4.0143037e-05 -409.7376 0 75500 -409.7376 -409.7376 4.1762425e-08 2.6093235e-09 1.1333596e-07 9.341993e-09 -409.7376 0 75600 -409.7376 -409.7376 -4.2738204e-09 -4.0417016e-09 7.6006907e-09 -1.638045e-08 -409.7376 0 75677 -409.7376 -409.7376 2.5239212e-09 -3.6814229e-09 5.6516457e-09 5.6015408e-09 -409.7376 0 Loop time of 30.42 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737601053 -409.737604217 -409.737604217 Force two-norm initial, final = 0.0436926 9.55024e-12 Force max component initial, final = 0.0285354 4.80415e-12 Final line search alpha, max atom move = 1 4.80415e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.97 | 28.97 | 28.97 | 0.0 | 95.23 Neigh | 0.049025 | 0.049025 | 0.049025 | 0.0 | 0.16 Comm | 0.35509 | 0.35509 | 0.35509 | 0.0 | 1.17 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014884 | 0.0014884 | 0.0014884 | 0.0 | 0.00 Other | | 1.044 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75677 -409.73466 -409.73466 4.8757989 -30.007672 20.898509 23.736559 -409.73466 0 75700 -409.73466 -409.73466 0.97968368 1.4958508 -0.99623573 2.439436 -409.73466 0 75800 -409.73466 -409.73466 0.017124871 -0.15938621 0.18703098 0.023729845 -409.73466 0 75863 -409.73466 -409.73466 -0.0034581564 -0.0030721934 -0.0037589487 -0.0035433271 -409.73466 0 Loop time of 8.42084 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734657576 -409.734659951 -409.734659951 Force two-norm initial, final = 0.0378393 5.37761e-06 Force max component initial, final = 0.0255081 3.19529e-06 Final line search alpha, max atom move = 1 3.19529e-06 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9642 | 7.9642 | 7.9642 | 0.0 | 94.58 Neigh | 0.02471 | 0.02471 | 0.02471 | 0.0 | 0.29 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 1.20 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.25 Other | | 0.3104 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 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 : 75863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75863 -409.73216 -409.73216 4.7591218 -24.510638 16.825086 21.962917 -409.73216 0 75900 -409.73216 -409.73216 0.22058824 -0.37701164 1.8967106 -0.85793427 -409.73216 0 76000 -409.73216 -409.73216 0.17958913 0.61644111 -0.043074653 -0.034599072 -409.73216 0 76100 -409.73216 -409.73216 0.29666318 0.17198354 0.4620877 0.2559183 -409.73216 0 76200 -409.73216 -409.73216 0.010840274 -0.0071494483 0.046918482 -0.0072482118 -409.73216 0 76300 -409.73216 -409.73216 -0.00027908875 -0.00076623365 5.5779111e-05 -0.00012681171 -409.73216 0 76400 -409.73216 -409.73216 -1.4454962e-06 -7.1790506e-07 -1.0081668e-06 -2.6104169e-06 -409.73216 0 76500 -409.73216 -409.73216 -6.1326524e-09 -1.0874417e-08 -1.5493852e-08 7.9703119e-09 -409.73216 0 76553 -409.73216 -409.73216 1.8655414e-08 4.7232563e-08 4.2485814e-09 4.4850976e-09 -409.73216 0 Loop time of 31.0083 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 = -409.73216155 -409.732163331 -409.732163331 Force two-norm initial, final = 0.0320945 4.07647e-11 Force max component initial, final = 0.0208354 4.0151e-11 Final line search alpha, max atom move = 1 4.0151e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 94.82 Neigh | 0.049166 | 0.049166 | 0.049166 | 0.0 | 0.16 Comm | 0.47845 | 0.47845 | 0.47845 | 0.0 | 1.54 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.01 Other | | 1.077 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71538 ave 71538 max 71538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71538 Ave neighs/atom = 616.707 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76553 -409.73012 -409.73012 3.1504914 -20.293504 12.911803 16.833176 -409.73012 0 76600 -409.73012 -409.73012 1.1120513 1.4807578 -0.018211999 1.873608 -409.73012 0 76700 -409.73012 -409.73012 0.12018362 0.1987688 0.12582387 0.035958184 -409.73012 0 76800 -409.73012 -409.73012 0.0020855437 0.0015256768 0.0028844097 0.0018465446 -409.73012 0 76900 -409.73012 -409.73012 0.0016535466 0.0052023711 0.0018218882 -0.0020636195 -409.73012 0 77000 -409.73012 -409.73012 1.1926896e-08 6.0053987e-07 -4.7251136e-07 -9.2247817e-08 -409.73012 0 77063 -409.73012 -409.73012 -2.5184776e-08 -2.3242845e-08 -3.2801176e-08 -1.9510309e-08 -409.73012 0 Loop time of 22.8822 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 = -409.730119692 -409.730120916 -409.730120916 Force two-norm initial, final = 0.0255503 5.97886e-11 Force max component initial, final = 0.0172507 2.78829e-11 Final line search alpha, max atom move = 1 2.78829e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 94.79 Neigh | 0.024448 | 0.024448 | 0.024448 | 0.0 | 0.11 Comm | 0.21912 | 0.21912 | 0.21912 | 0.0 | 0.96 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.00 Other | | 0.9472 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 77063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77063 -409.72854 -409.72854 2.2714461 -15.605613 9.3408999 13.079051 -409.72854 0 77100 -409.72854 -409.72854 -0.61391395 -2.1324059 0.31354122 -0.022877213 -409.72854 0 77200 -409.72854 -409.72854 0.19289933 0.48033524 -0.13741926 0.23578202 -409.72854 0 77300 -409.72854 -409.72854 -0.027538949 0.0089705644 -0.045320288 -0.046267122 -409.72854 0 77391 -409.72854 -409.72854 -0.0070793919 -0.01228417 -0.0017516952 -0.0072023105 -409.72854 0 Loop time of 14.7819 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 = -409.728536704 -409.728537497 -409.728537497 Force two-norm initial, final = 0.0195537 1.28157e-05 Force max component initial, final = 0.0132657 1.04424e-05 Final line search alpha, max atom move = 1 1.04424e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.89 | 13.89 | 13.89 | 0.0 | 93.97 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 0.17 Comm | 0.29881 | 0.29881 | 0.29881 | 0.0 | 2.02 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.00 Other | | 0.5678 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 77391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77391 -409.72742 -409.72742 3.6072934 -10.015785 9.0865786 11.751087 -409.72742 0 77400 -409.72742 -409.72742 0.72489202 0.98740866 -0.19050317 1.3777706 -409.72742 0 77500 -409.72742 -409.72742 -0.0080115764 0.025427517 -0.021321905 -0.028140341 -409.72742 0 77600 -409.72742 -409.72742 -0.0011723725 0.010960287 -0.0085969598 -0.0058804447 -409.72742 0 77700 -409.72742 -409.72742 -5.6378588e-06 1.7680404e-05 1.4100302e-05 -4.8694282e-05 -409.72742 0 77761 -409.72742 -409.72742 -2.9280657e-05 -3.364208e-05 -3.4979454e-05 -1.9220437e-05 -409.72742 0 Loop time of 16.6437 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727415769 -409.727416305 -409.727416305 Force two-norm initial, final = 0.0156349 4.44757e-08 Force max component initial, final = 0.00998917 2.97347e-08 Final line search alpha, max atom move = 1 2.97347e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.719 | 15.719 | 15.719 | 0.0 | 94.44 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 0.15 Comm | 0.23339 | 0.23339 | 0.23339 | 0.0 | 1.40 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.00 Other | | 0.6661 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77761 -409.72676 -409.72676 1.2385381 -6.4345498 4.3910742 5.7590899 -409.72676 0 77800 -409.72676 -409.72676 -0.40463749 -0.6970096 -0.15617407 -0.36072879 -409.72676 0 77900 -409.72676 -409.72676 0.0052935603 0.0049197947 -0.010050694 0.02101158 -409.72676 0 78000 -409.72676 -409.72676 0.00017634055 0.00055948392 0.00025381611 -0.00028427839 -409.72676 0 78100 -409.72676 -409.72676 6.3795998e-06 1.0513131e-05 1.6179276e-05 -7.5536078e-06 -409.72676 0 78200 -409.72676 -409.72676 1.325834e-08 -1.000735e-07 -1.6072691e-07 3.0057543e-07 -409.72676 0 78289 -409.72676 -409.72676 1.737549e-08 1.4259601e-08 -1.035582e-08 4.8222688e-08 -409.72676 0 Loop time of 23.789 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 = -409.72676029 -409.726760558 -409.726760558 Force two-norm initial, final = 0.008636 4.39808e-11 Force max component initial, final = 0.00546979 4.09924e-11 Final line search alpha, max atom move = 1 4.09924e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.598 | 22.598 | 22.598 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39261 | 0.39261 | 0.39261 | 0.0 | 1.65 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.07 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.00 Other | | 0.781 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78289 -409.72657 -409.72657 0.352668 -1.8869329 1.2890455 1.6558914 -409.72657 0 78300 -409.72657 -409.72657 -0.020417201 -0.11955479 -0.043649171 0.10195235 -409.72657 0 78400 -409.72657 -409.72657 -0.0037929204 0.0076463917 -0.0127677 -0.0062574524 -409.72657 0 78500 -409.72657 -409.72657 -0.00018093651 -0.00033975896 -0.00020200997 -1.0406108e-06 -409.72657 0 78600 -409.72657 -409.72657 -1.8590785e-05 -2.1988073e-05 1.6224027e-05 -5.0008309e-05 -409.72657 0 78700 -409.72657 -409.72657 9.4640741e-07 9.856101e-07 9.8122558e-07 8.7238656e-07 -409.72657 0 78800 -409.72657 -409.72657 7.5221977e-09 3.8345448e-09 2.0302772e-09 1.6701771e-08 -409.72657 0 78900 -409.72657 -409.72657 -1.4757714e-08 -3.485487e-08 1.3456759e-09 -1.0763948e-08 -409.72657 0 78944 -409.72657 -409.72657 -9.423538e-09 -3.7066212e-09 -9.8167908e-09 -1.4747202e-08 -409.72657 0 Loop time of 29.5044 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 = -409.726569941 -409.726570106 -409.726570106 Force two-norm initial, final = 0.00316934 1.54753e-11 Force max component initial, final = 0.00160402 1.25361e-11 Final line search alpha, max atom move = 1 1.25361e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.051 | 28.051 | 28.051 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2708 | 0.2708 | 0.2708 | 0.0 | 0.92 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0015018 | 0.0015018 | 0.0015018 | 0.0 | 0.01 Other | | 1.18 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78944 -409.72685 -409.72685 -0.5339611 2.6618109 -1.8129678 -2.4507264 -409.72685 0 79000 -409.72685 -409.72685 0.086303541 0.2140257 -0.37860528 0.42349021 -409.72685 0 79100 -409.72685 -409.72685 -0.011561786 0.011501897 0.012060711 -0.058247965 -409.72685 0 79200 -409.72685 -409.72685 -0.00028979307 -0.0012135701 -0.0011199888 0.0014641796 -409.72685 0 79236 -409.72685 -409.72685 0.00016332474 0.00014852663 0.00017910288 0.00016234473 -409.72685 0 Loop time of 13.1775 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726845234 -409.726845409 -409.726845409 Force two-norm initial, final = 0.00404347 2.89714e-07 Force max component initial, final = 0.00226272 1.5225e-07 Final line search alpha, max atom move = 1 1.5225e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20113 | 0.20113 | 0.20113 | 0.0 | 1.53 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.4631 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79236 -409.72759 -409.72759 -1.4189513 7.2068837 -4.9132796 -6.5504579 -409.72759 0 79300 -409.72759 -409.72759 0.88452034 0.86420334 1.2947087 0.49464901 -409.72759 0 79400 -409.72759 -409.72759 0.030110553 -0.083683111 0.091201573 0.082813197 -409.72759 0 79500 -409.72759 -409.72759 -0.0026857777 -0.0022246486 -0.0048411079 -0.00099157669 -409.72759 0 79600 -409.72759 -409.72759 -0.0060791615 -0.003132864 -0.0037805955 -0.011324025 -409.72759 0 79685 -409.72759 -409.72759 2.1550578e-07 2.8608035e-07 1.5979637e-07 2.0064061e-07 -409.72759 0 Loop time of 20.3235 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 = -409.727585528 -409.727585858 -409.727585858 Force two-norm initial, final = 0.00966512 4.11512e-10 Force max component initial, final = 0.00612633 2.43186e-10 Final line search alpha, max atom move = 1 2.43186e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.254 | 0.254 | 0.254 | 0.0 | 1.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.11 Other | | 0.7497 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79685 -409.72879 -409.72879 -3.4299955 10.472377 -9.2961036 -11.46626 -409.72879 0 79700 -409.72879 -409.72879 -0.1671483 0.22181621 -0.99608956 0.27282845 -409.72879 0 79800 -409.72879 -409.72879 -0.033639602 -0.027830431 0.097745494 -0.17083387 -409.72879 0 79900 -409.72879 -409.72879 -0.0097907565 -0.071680469 -0.07703491 0.11934311 -409.72879 0 80000 -409.72879 -409.72879 0.011637888 -0.00050428377 0.027051546 0.008366401 -409.72879 0 80100 -409.72879 -409.72879 0.00011160242 -3.5672788e-05 -6.2894051e-07 0.00037110898 -409.72879 0 80179 -409.72879 -409.72879 -8.1354591e-09 5.962175e-08 -5.1026311e-08 -3.3001816e-08 -409.72879 0 Loop time of 22.2637 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 = -409.728792392 -409.728792946 -409.728792946 Force two-norm initial, final = 0.015811 1.02165e-10 Force max component initial, final = 0.00974707 5.0682e-11 Final line search alpha, max atom move = 1 5.0682e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.135 | 21.135 | 21.135 | 0.0 | 94.93 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 0.11 Comm | 0.30341 | 0.30341 | 0.30341 | 0.0 | 1.36 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.00 Other | | 0.7994 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 80179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80179 -409.73046 -409.73046 -1.7145316 16.459722 -8.5929867 -13.01033 -409.73046 0 80200 -409.73046 -409.73046 1.227062 1.0362613 0.56351423 2.0814105 -409.73046 0 80300 -409.73046 -409.73046 0.17556638 0.053291517 0.41456593 0.058841686 -409.73046 0 80400 -409.73046 -409.73046 0.037237749 0.027715422 -0.11343043 0.19742825 -409.73046 0 80500 -409.73046 -409.73046 0.003367552 0.029670581 -0.020497724 0.00092979941 -409.73046 0 80600 -409.73046 -409.73046 0.00020725175 0.00016195198 0.00015193524 0.00030786804 -409.73046 0 80700 -409.73046 -409.73046 1.3723742e-08 1.0407212e-08 7.1257094e-08 -4.049308e-08 -409.73046 0 80800 -409.73046 -409.73046 -5.9767979e-10 1.5823264e-08 -2.2772977e-08 5.1566741e-09 -409.73046 0 80827 -409.73046 -409.73046 2.4234581e-09 2.1815239e-09 3.053175e-09 2.0356755e-09 -409.73046 0 Loop time of 29.187 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 = -409.730460922 -409.730461766 -409.730461766 Force two-norm initial, final = 0.0198118 4.16725e-12 Force max component initial, final = 0.0139918 2.5954e-12 Final line search alpha, max atom move = 1 2.5954e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.619 | 27.619 | 27.619 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38808 | 0.38808 | 0.38808 | 0.0 | 1.33 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.06 Other | | 1.162 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9321 ave 9321 max 9321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80827 -409.73259 -409.73259 -4.0760852 20.928635 -14.697058 -18.459832 -409.73259 0 80900 -409.73259 -409.73259 0.2140703 1.0451383 -0.04063573 -0.36229162 -409.73259 0 81000 -409.73259 -409.73259 0.018816971 0.066032538 0.033964391 -0.043546016 -409.73259 0 81100 -409.73259 -409.73259 0.0085205134 0.0089365634 0.011111872 0.0055131043 -409.73259 0 81200 -409.73259 -409.73259 -7.1391928e-06 -4.718923e-06 -8.0409132e-06 -8.6577422e-06 -409.73259 0 81249 -409.73259 -409.73259 6.553484e-09 -3.0684427e-07 1.9400652e-07 1.324982e-07 -409.73259 0 Loop time of 19.0742 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732587808 -409.732589142 -409.732589142 Force two-norm initial, final = 0.0274043 3.32361e-10 Force max component initial, final = 0.0177906 2.60833e-10 Final line search alpha, max atom move = 1 2.60833e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.091 | 18.091 | 18.091 | 0.0 | 94.85 Neigh | 0.045186 | 0.045186 | 0.045186 | 0.0 | 0.24 Comm | 0.21074 | 0.21074 | 0.21074 | 0.0 | 1.10 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.00 Other | | 0.726 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9310 ave 9310 max 9310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 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 : 81249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81249 -409.73517 -409.73517 -4.9384751 25.233836 -17.329622 -22.719639 -409.73517 0 81300 -409.73517 -409.73517 -1.0803735 -0.58055293 -1.6054337 -1.0551339 -409.73517 0 81400 -409.73517 -409.73517 -0.089627907 -0.38758966 -0.2195764 0.33828234 -409.73517 0 81500 -409.73517 -409.73517 0.0035627889 0.015259804 -0.0035042569 -0.0010671807 -409.73517 0 81600 -409.73517 -409.73517 -0.00029282 -0.00026192973 -0.00028655092 -0.00032997936 -409.73517 0 81700 -409.73517 -409.73517 -2.3705007e-09 -2.9645107e-08 1.2224283e-08 1.0309321e-08 -409.73517 0 81719 -409.73517 -409.73517 9.0130132e-08 9.6187301e-08 1.8890985e-08 1.5531211e-07 -409.73517 0 Loop time of 21.2351 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 = -409.735167161 -409.735169045 -409.735169045 Force two-norm initial, final = 0.0330939 1.63198e-10 Force max component initial, final = 0.0214503 1.32025e-10 Final line search alpha, max atom move = 1 1.32025e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.169 | 20.169 | 20.169 | 0.0 | 94.98 Neigh | 0.094491 | 0.094491 | 0.094491 | 0.0 | 0.44 Comm | 0.30513 | 0.30513 | 0.30513 | 0.0 | 1.44 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.00 Other | | 0.6656 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81719 -409.73819 -409.73819 -8.0149435 28.908562 -23.085411 -29.867982 -409.73819 0 81800 -409.7382 -409.7382 -0.00087450753 -0.024122496 -0.01530689 0.036805863 -409.7382 0 81900 -409.7382 -409.7382 0.0062501254 -0.004574803 0.0034799988 0.01984518 -409.7382 0 82000 -409.7382 -409.7382 0.00047148535 0.00072479696 -0.00066566045 0.0013553195 -409.7382 0 82092 -409.7382 -409.7382 8.3128142e-05 8.0851208e-05 8.4706855e-05 8.3826363e-05 -409.7382 0 Loop time of 16.7451 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 = -409.738192824 -409.738195525 -409.738195525 Force two-norm initial, final = 0.0411737 1.97807e-07 Force max component initial, final = 0.0253895 7.20059e-08 Final line search alpha, max atom move = 1 7.20059e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 94.82 Neigh | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.44 Comm | 0.21362 | 0.21362 | 0.21362 | 0.0 | 1.28 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.13 Other | | 0.5591 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82092 -409.74166 -409.74166 -8.8672435 32.55404 -25.491124 -33.664647 -409.74166 0 82100 -409.74166 -409.74166 -3.8029781 -8.3146152 -5.6600348 2.5657158 -409.74166 0 82200 -409.74166 -409.74166 -0.00081371418 0.00073198448 0.040589344 -0.043762471 -409.74166 0 82300 -409.74166 -409.74166 -0.052629809 -0.11829033 0.01156068 -0.051159772 -409.74166 0 82400 -409.74166 -409.74166 -0.0014245874 -0.0010988194 -0.0034256758 0.00025073299 -409.74166 0 82500 -409.74166 -409.74166 -4.4383411e-06 -0.00011513352 0.0001113693 -9.5508085e-06 -409.74166 0 82581 -409.74166 -409.74166 -1.5494591e-09 3.5785785e-08 6.8793726e-09 -4.7313535e-08 -409.74166 0 Loop time of 22.1962 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 = -409.741661134 -409.741664582 -409.741664582 Force two-norm initial, final = 0.0461819 5.89621e-11 Force max component initial, final = 0.0286167 4.02191e-11 Final line search alpha, max atom move = 1 4.02191e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 94.26 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.48 Comm | 0.34415 | 0.34415 | 0.34415 | 0.0 | 1.55 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.00 Other | | 0.8223 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 82581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82581 -409.74556 -409.74556 -7.4600927 38.474622 -26.543029 -34.311872 -409.74556 0 82600 -409.74556 -409.74556 0.006796105 -0.49316779 -0.62696728 1.1405234 -409.74556 0 82700 -409.74556 -409.74556 0.0013618877 -0.0041649134 -0.010417414 0.01866799 -409.74556 0 82800 -409.74556 -409.74556 -0.0049510007 -0.0022173127 -0.007122439 -0.0055132505 -409.74556 0 82842 -409.74556 -409.74556 -1.1106654e-06 1.0180361e-05 2.5072326e-05 -3.8584684e-05 -409.74556 0 Loop time of 11.814 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.745560246 -409.745564361 -409.745564361 Force two-norm initial, final = 0.05027 5.84639e-08 Force max component initial, final = 0.0327052 3.27989e-08 Final line search alpha, max atom move = 1 3.27989e-08 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 94.08 Neigh | 0.073611 | 0.073611 | 0.073611 | 0.0 | 0.62 Comm | 0.17005 | 0.17005 | 0.17005 | 0.0 | 1.44 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Other | | 0.4549 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9320 ave 9320 max 9320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 82842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82842 -409.74988 -409.74988 -8.2542808 42.808478 -29.577571 -37.99375 -409.74988 0 82900 -409.74988 -409.74988 -0.59786045 1.9464018 -0.44972183 -3.2902613 -409.74988 0 83000 -409.74988 -409.74988 -0.063326458 0.22352214 -0.23771389 -0.17578763 -409.74988 0 83100 -409.74988 -409.74988 -0.002859997 -0.0048477749 -0.012805295 0.0090730789 -409.74988 0 83200 -409.74988 -409.74988 -4.5667621e-06 7.5196965e-05 5.722952e-05 -0.00014612677 -409.74988 0 83300 -409.74988 -409.74988 8.8013471e-08 4.7040481e-08 1.0266339e-07 1.1433654e-07 -409.74988 0 83345 -409.74988 -409.74988 6.5945963e-09 8.9527583e-09 1.8720433e-08 -7.8894028e-09 -409.74988 0 Loop time of 22.8682 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 = -409.74987919 -409.749884214 -409.749884214 Force two-norm initial, final = 0.0558419 2.3788e-11 Force max component initial, final = 0.0363889 1.59132e-11 Final line search alpha, max atom move = 1 1.59132e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.542 | 21.542 | 21.542 | 0.0 | 94.20 Neigh | 0.065788 | 0.065788 | 0.065788 | 0.0 | 0.29 Comm | 0.1708 | 0.1708 | 0.1708 | 0.0 | 0.75 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 1.088 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 83345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83345 -409.75461 -409.75461 -9.0270131 47.092669 -32.596577 -41.577131 -409.75461 0 83400 -409.75461 -409.75461 1.1501361 0.22881001 2.7414104 0.48018799 -409.75461 0 83500 -409.75461 -409.75461 -0.19343077 -0.20732876 -0.36891283 -0.0040507353 -409.75461 0 83600 -409.75461 -409.75461 -0.080897877 -0.0093815954 -0.077350775 -0.15596126 -409.75461 0 83700 -409.75461 -409.75461 -0.025696521 -0.043295583 0.0049263261 -0.038720307 -409.75461 0 83800 -409.75461 -409.75461 -0.00033084417 -2.8577762e-06 -0.00014436034 -0.0008453144 -409.75461 0 83898 -409.75461 -409.75461 -6.7757324e-08 -2.7404062e-06 3.0996269e-06 -5.6249263e-07 -409.75461 0 Loop time of 25.1224 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.75460739 -409.754613393 -409.754613393 Force two-norm initial, final = 0.0613277 3.81243e-09 Force max component initial, final = 0.0400304 2.63481e-09 Final line search alpha, max atom move = 1 2.63481e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.699 | 23.699 | 23.699 | 0.0 | 94.33 Neigh | 0.073799 | 0.073799 | 0.073799 | 0.0 | 0.29 Comm | 0.48564 | 0.48564 | 0.48564 | 0.0 | 1.93 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.00 Other | | 0.8624 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 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 : 83898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83898 -409.75973 -409.75973 -9.7760367 51.321867 -35.598191 -45.051786 -409.75973 0 83900 -409.75973 -409.75973 -8.1671204 -11.97933 -6.9293163 -5.5927151 -409.75973 0 84000 -409.75974 -409.75974 -0.13532534 0.0047875015 -0.36047222 -0.0502913 -409.75974 0 84100 -409.75974 -409.75974 -0.0045146519 -0.0056718689 -0.011815797 0.0039437105 -409.75974 0 84200 -409.75974 -409.75974 -4.5926003e-05 -0.00029038941 0.00032332708 -0.00017071568 -409.75974 0 84300 -409.75974 -409.75974 -1.0794497e-07 1.1662465e-06 -1.5843969e-06 9.4315571e-08 -409.75974 0 84400 -409.75974 -409.75974 -2.756138e-09 1.385934e-08 5.8901887e-08 -8.1029641e-08 -409.75974 0 84405 -409.75974 -409.75974 1.3118844e-08 2.2187257e-08 3.4673311e-09 1.3701945e-08 -409.75974 0 Loop time of 22.9926 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 = -409.759732945 -409.759739987 -409.759739987 Force two-norm initial, final = 0.0667183 2.83346e-11 Force max component initial, final = 0.0436251 1.88592e-11 Final line search alpha, max atom move = 1 1.88592e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.843 | 21.843 | 21.843 | 0.0 | 95.00 Neigh | 0.073971 | 0.073971 | 0.073971 | 0.0 | 0.32 Comm | 0.24848 | 0.24848 | 0.24848 | 0.0 | 1.08 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.00 Other | | 0.8255 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71594 ave 71594 max 71594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71594 Ave neighs/atom = 617.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84405 -409.76524 -409.76524 -10.872138 54.801122 -38.580601 -48.836936 -409.76524 0 84500 -409.76525 -409.76525 -0.054174119 -0.060216994 0.26469215 -0.36699752 -409.76525 0 84600 -409.76525 -409.76525 0.00034368207 -0.016394829 0.0052205373 0.012205338 -409.76525 0 84667 -409.76525 -409.76525 -0.0018861139 0.00019197626 -0.0037456796 -0.0021046385 -409.76525 0 Loop time of 11.858 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765243175 -409.765251335 -409.765251335 Force two-norm initial, final = 0.0718359 3.67427e-06 Force max component initial, final = 0.0465822 3.18394e-06 Final line search alpha, max atom move = 1 3.18394e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.146 | 11.146 | 11.146 | 0.0 | 94.00 Neigh | 0.073746 | 0.073746 | 0.073746 | 0.0 | 0.62 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 1.19 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Other | | 0.4959 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84667 -409.77112 -409.77112 -11.201283 59.584922 -41.545946 -51.642825 -409.77112 0 84700 -409.77113 -409.77113 0.80485531 1.6835019 0.031651757 0.69941223 -409.77113 0 84800 -409.77113 -409.77113 0.024717645 0.1194183 -0.16178851 0.11652315 -409.77113 0 84900 -409.77113 -409.77113 0.01941093 0.041243514 0.11108876 -0.094099479 -409.77113 0 85000 -409.77113 -409.77113 -0.0064489929 -0.018502116 -0.008781553 0.0079366904 -409.77113 0 85013 -409.77113 -409.77113 0.00046735567 0.0010748018 -0.00056732967 0.00089459486 -409.77113 0 Loop time of 15.7192 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77112417 -409.771133435 -409.771133435 Force two-norm initial, final = 0.0771789 1.73595e-06 Force max component initial, final = 0.0506481 9.13565e-07 Final line search alpha, max atom move = 1 9.13565e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 93.70 Neigh | 0.098169 | 0.098169 | 0.098169 | 0.0 | 0.62 Comm | 0.41517 | 0.41517 | 0.41517 | 0.0 | 2.64 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.00 Other | | 0.4759 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9319 ave 9319 max 9319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 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 : 85013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85013 -409.77736 -409.77736 -11.863279 63.616982 -44.480968 -54.725851 -409.77736 0 85100 -409.77737 -409.77737 1.301114 1.7884207 1.7470013 0.36792007 -409.77737 0 85192 -409.77737 -409.77737 0.024657206 -0.00016566499 0.082690306 -0.0085530247 -409.77737 0 Loop time of 8.21896 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 = -409.777359714 -409.777370138 -409.777370138 Force two-norm initial, final = 0.0822268 7.09497e-05 Force max component initial, final = 0.054075 7.02883e-05 Final line search alpha, max atom move = 1 7.02883e-05 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7716 | 7.7716 | 7.7716 | 0.0 | 94.56 Neigh | 0.094352 | 0.094352 | 0.094352 | 0.0 | 1.15 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 1.72 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Other | | 0.2111 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 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 : 85192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85192 -409.78393 -409.78393 -13.217964 67.17212 -47.630267 -59.195744 -409.78393 0 85200 -409.78394 -409.78394 -4.4243083 -10.382318 -5.8512579 2.960651 -409.78394 0 85300 -409.78395 -409.78395 -0.016179126 -0.042133988 0.004287827 -0.010691217 -409.78395 0 85400 -409.78395 -409.78395 -0.0085677727 9.6172402e-05 -0.00044850944 -0.025350981 -409.78395 0 85500 -409.78395 -409.78395 -7.0818912e-06 2.2619479e-05 -5.055721e-05 6.6920569e-06 -409.78395 0 85600 -409.78395 -409.78395 -7.0281731e-09 -2.2949232e-07 2.0410205e-07 4.3057511e-09 -409.78395 0 85700 -409.78395 -409.78395 -4.9479587e-09 -3.6072694e-09 -6.4629418e-09 -4.7736649e-09 -409.78395 0 85788 -409.78395 -409.78395 1.4600546e-09 1.6735776e-09 1.5357491e-09 1.1708371e-09 -409.78395 0 Loop time of 27.0366 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 = -409.783934207 -409.783945942 -409.783945942 Force two-norm initial, final = 0.0877658 3.40787e-12 Force max component initial, final = 0.0570964 1.42248e-12 Final line search alpha, max atom move = 1 1.42248e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.454 | 25.454 | 25.454 | 0.0 | 94.15 Neigh | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.51 Comm | 0.37226 | 0.37226 | 0.37226 | 0.0 | 1.38 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.00 Other | | 1.07 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9308 ave 9308 max 9308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 85788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85788 -409.79083 -409.79083 -13.09778 71.441185 -50.282984 -60.451539 -409.79083 0 85800 -409.79084 -409.79084 3.157673 8.8712987 -0.97961585 1.5813362 -409.79084 0 85900 -409.79084 -409.79084 0.018156917 0.17719219 -0.020340754 -0.10238069 -409.79084 0 86000 -409.79084 -409.79084 -0.00065904231 -0.0039878311 -0.007897386 0.0099080902 -409.79084 0 86100 -409.79084 -409.79084 5.3017227e-05 2.5888611e-05 0.00087302038 -0.00073985731 -409.79084 0 86200 -409.79084 -409.79084 9.8302732e-08 -9.4329618e-06 1.049031e-05 -7.6244026e-07 -409.79084 0 86287 -409.79084 -409.79084 6.0299e-09 9.212755e-09 3.0267854e-09 5.8501596e-09 -409.79084 0 Loop time of 22.6241 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 = -409.790829122 -409.790841908 -409.790841908 Force two-norm initial, final = 0.0919316 1.42831e-11 Force max component initial, final = 0.0607245 7.83042e-12 Final line search alpha, max atom move = 1 7.83042e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.518 | 21.518 | 21.518 | 0.0 | 95.11 Neigh | 0.098188 | 0.098188 | 0.098188 | 0.0 | 0.43 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.54 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.00 Other | | 0.8856 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86287 -409.79803 -409.79803 -14.031406 74.291688 -53.139101 -63.246804 -409.79803 0 86300 -409.79804 -409.79804 -14.552384 -5.2741188 -11.085409 -27.297624 -409.79804 0 86400 -409.79804 -409.79804 0.11027456 0.3656615 -0.21137683 0.17653901 -409.79804 0 86486 -409.79804 -409.79804 -0.068552683 -0.13537208 -0.0010226518 -0.069263314 -409.79804 0 Loop time of 9.07769 on 1 procs for 199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798025526 -409.798039503 -409.798039503 Force two-norm initial, final = 0.0961313 0.000130997 Force max component initial, final = 0.0631467 0.000115059 Final line search alpha, max atom move = 1 0.000115059 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4099 | 8.4099 | 8.4099 | 0.0 | 92.64 Neigh | 0.12272 | 0.12272 | 0.12272 | 0.0 | 1.35 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 1.45 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Other | | 0.4126 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71602 ave 71602 max 71602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71602 Ave neighs/atom = 617.259 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 : 86486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86486 -409.8055 -409.8055 -14.999815 77.891438 -57.245231 -65.645652 -409.8055 0 86500 -409.80552 -409.80552 0.02626288 -9.0092339 17.820596 -8.7325732 -409.80552 0 86600 -409.80552 -409.80552 -0.044008042 -0.048161386 0.1697404 -0.25360314 -409.80552 0 86700 -409.80552 -409.80552 3.7293748e-05 0.012904524 0.0093197142 -0.022112357 -409.80552 0 86800 -409.80552 -409.80552 0.00056888595 0.00075826714 6.8352875e-05 0.00088003783 -409.80552 0 86900 -409.80552 -409.80552 1.4922505e-06 5.866227e-06 5.8117797e-06 -7.2012552e-06 -409.80552 0 86929 -409.80552 -409.80552 2.0712444e-10 -2.8922435e-09 -1.2480824e-09 4.7616992e-09 -409.80552 0 Loop time of 20.0845 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 = -409.805504408 -409.805519576 -409.805519576 Force two-norm initial, final = 0.101062 6.1466e-12 Force max component initial, final = 0.0662058 4.04737e-12 Final line search alpha, max atom move = 1 4.04737e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 95.02 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.59 Comm | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.78 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.00 Other | | 0.7235 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9318 ave 9318 max 9318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 86929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86929 -409.81324 -409.81324 -13.9267 82.968151 -57.890676 -66.857574 -409.81324 0 87000 -409.81326 -409.81326 2.5398574 -0.26721216 1.5566518 6.3301326 -409.81326 0 87100 -409.81326 -409.81326 0.43341603 0.35425082 -0.27109142 1.2170887 -409.81326 0 87200 -409.81326 -409.81326 -0.09330195 -0.39179435 0.073889244 0.037999261 -409.81326 0 87300 -409.81326 -409.81326 0.0096951438 3.2137043e-05 0.019112424 0.0099408702 -409.81326 0 87400 -409.81326 -409.81326 0.00020156866 0.00033936139 -2.639323e-05 0.00029173781 -409.81326 0 87500 -409.81326 -409.81326 6.2169208e-08 -3.2424221e-07 4.3882193e-07 7.1927903e-08 -409.81326 0 87518 -409.81326 -409.81326 -1.5133371e-08 -4.2734541e-08 1.2516111e-07 -1.2782668e-07 -409.81326 0 Loop time of 26.5548 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 = -409.81324282 -409.813259039 -409.813259039 Force two-norm initial, final = 0.104863 1.5932e-10 Force max component initial, final = 0.07052 1.0865e-10 Final line search alpha, max atom move = 1 1.0865e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.119 | 25.119 | 25.119 | 0.0 | 94.59 Neigh | 0.069486 | 0.069486 | 0.069486 | 0.0 | 0.26 Comm | 0.36214 | 0.36214 | 0.36214 | 0.0 | 1.36 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.00 Other | | 1.002 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87518 -409.82122 -409.82122 -13.628152 86.939123 -59.777703 -68.045875 -409.82122 0 87600 -409.82124 -409.82124 0.10394966 1.0672965 0.2076768 -0.96312427 -409.82124 0 87700 -409.82124 -409.82124 -0.035471032 -0.081899386 0.028497896 -0.053011607 -409.82124 0 87800 -409.82124 -409.82124 -0.0010540341 -0.0092566686 0.0012970522 0.004797514 -409.82124 0 87900 -409.82124 -409.82124 1.1356029e-06 0.00017949543 -0.00018670052 1.0611898e-05 -409.82124 0 87907 -409.82124 -409.82124 -0.00049980346 -0.00050225726 -0.00059357085 -0.00040358228 -409.82124 0 Loop time of 17.8001 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 = -409.821219405 -409.821236423 -409.821236423 Force two-norm initial, final = 0.108539 7.46446e-07 Force max component initial, final = 0.0738944 5.04518e-07 Final line search alpha, max atom move = 1 5.04518e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 94.49 Neigh | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.81 Comm | 0.20041 | 0.20041 | 0.20041 | 0.0 | 1.13 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.021304 | 0.021304 | 0.021304 | 0.0 | 0.12 Other | | 0.615 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71626 ave 71626 max 71626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71626 Ave neighs/atom = 617.466 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 : 87907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87907 -409.82941 -409.82941 -16.253763 88.957889 -65.776404 -71.942774 -409.82941 0 88000 -409.82943 -409.82943 2.4178924 2.6463528 1.7806193 2.8267052 -409.82943 0 88100 -409.82943 -409.82943 0.71691268 0.77125692 0.48784735 0.89163376 -409.82943 0 88200 -409.82943 -409.82943 -0.20359294 -0.3547246 -0.35115783 0.095103621 -409.82943 0 88300 -409.82943 -409.82943 0.0039421485 0.0037552813 0.0058026796 0.0022684847 -409.82943 0 88400 -409.82943 -409.82943 0.0004122052 -0.0017382958 -0.0014515389 0.0044264503 -409.82943 0 88500 -409.82943 -409.82943 3.3816755e-07 8.1212716e-07 3.5072538e-07 -1.483499e-07 -409.82943 0 88600 -409.82943 -409.82943 1.3422115e-08 -2.9346954e-08 -3.7792806e-08 1.0740611e-07 -409.82943 0 88700 -409.82943 -409.82943 4.1190775e-09 2.9750105e-09 7.0906387e-09 2.2915832e-09 -409.82943 0 88800 -409.82943 -409.82943 6.6301431e-09 1.2295452e-08 2.4601895e-09 5.1347874e-09 -409.82943 0 88886 -409.82943 -409.82943 -4.4276624e-10 -1.272707e-09 -1.5113994e-09 1.4558077e-09 -409.82943 0 Loop time of 44.2573 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829409962 -409.82942842 -409.82942842 Force two-norm initial, final = 0.114013 2.94847e-12 Force max component initial, final = 0.0756095 1.28463e-12 Final line search alpha, max atom move = 1 1.28463e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.952 | 41.952 | 41.952 | 0.0 | 94.79 Neigh | 0.049199 | 0.049199 | 0.049199 | 0.0 | 0.11 Comm | 0.59037 | 0.59037 | 0.59037 | 0.0 | 1.33 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.00 Other | | 1.663 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88886 -409.83779 -409.83779 -15.870354 92.503397 -66.956426 -73.158032 -409.83779 0 88900 -409.83781 -409.83781 -1.4780571 -9.2489383 11.535231 -6.7204638 -409.83781 0 89000 -409.83781 -409.83781 0.65498781 -0.37064715 1.084188 1.2514226 -409.83781 0 89100 -409.83781 -409.83781 -0.0030375243 0.0064116656 -0.13304688 0.11752264 -409.83781 0 89200 -409.83781 -409.83781 0.060698083 0.071787324 -0.035401314 0.14570824 -409.83781 0 89300 -409.83781 -409.83781 -0.00027615524 -0.00035307773 -0.0003829038 -9.2484195e-05 -409.83781 0 89335 -409.83781 -409.83781 5.1999443e-05 0.00092257878 -0.001347411 0.00058083057 -409.83781 0 Loop time of 20.3793 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83779202 -409.837811303 -409.837811303 Force two-norm initial, final = 0.117141 1.48037e-06 Force max component initial, final = 0.078622 1.14524e-06 Final line search alpha, max atom move = 1 1.14524e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 94.49 Neigh | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.60 Comm | 0.29947 | 0.29947 | 0.29947 | 0.0 | 1.47 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.09 Other | | 0.6842 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9307 ave 9307 max 9307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89335 -409.84633 -409.84633 -16.156988 95.623109 -69.583632 -74.510441 -409.84633 0 89400 -409.84635 -409.84635 -1.1115758 -1.4534995 -2.3397576 0.45852974 -409.84635 0 89500 -409.84635 -409.84635 -0.42747426 0.18351523 -0.89084307 -0.57509494 -409.84635 0 89600 -409.84635 -409.84635 -0.55311732 -0.07645375 -0.4785155 -1.1043827 -409.84635 0 89700 -409.84635 -409.84635 -0.18351625 0.23144994 -0.63119783 -0.15080087 -409.84635 0 89731 -409.84635 -409.84635 0.019630085 -0.012266659 0.069125205 0.0020317097 -409.84635 0 Loop time of 18.0227 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846334086 -409.846354228 -409.846354228 Force two-norm initial, final = 0.120688 6.18406e-05 Force max component initial, final = 0.0812726 5.87526e-05 Final line search alpha, max atom move = 1 5.87526e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 94.00 Neigh | 0.115 | 0.115 | 0.115 | 0.0 | 0.64 Comm | 0.29871 | 0.29871 | 0.29871 | 0.0 | 1.66 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.01 Other | | 0.6657 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89731 -409.85501 -409.85501 -16.005464 99.472398 -71.774893 -75.713896 -409.85501 0 89800 -409.85503 -409.85503 0.79374202 1.9448985 0.24139788 0.1949297 -409.85503 0 89900 -409.85503 -409.85503 0.046670369 0.093266253 0.049562565 -0.0028177118 -409.85503 0 90000 -409.85503 -409.85503 0.01376489 0.0083818389 0.03582604 -0.0029132076 -409.85503 0 90100 -409.85503 -409.85503 5.8947283e-05 0.00011304476 0.00011388831 -5.0091224e-05 -409.85503 0 90200 -409.85503 -409.85503 6.4745885e-08 -9.0334856e-08 9.5109735e-08 1.8946278e-07 -409.85503 0 90291 -409.85503 -409.85503 -1.6723171e-09 -4.1389702e-09 -2.2215967e-09 1.3436156e-09 -409.85503 0 Loop time of 25.4784 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 = -409.855009588 -409.855030527 -409.855030527 Force two-norm initial, final = 0.1244 6.31066e-12 Force max component initial, final = 0.0845432 3.51756e-12 Final line search alpha, max atom move = 1 3.51756e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.995 | 23.995 | 23.995 | 0.0 | 94.18 Neigh | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.42 Comm | 0.33987 | 0.33987 | 0.33987 | 0.0 | 1.33 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.01 Other | | 1.035 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71610 ave 71610 max 71610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71610 Ave neighs/atom = 617.328 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90291 -409.86379 -409.86379 -15.845225 101.56669 -74.129441 -74.97292 -409.86379 0 90300 -409.86381 -409.86381 -29.124551 -50.932319 2.2807362 -38.72207 -409.86381 0 90400 -409.86381 -409.86381 -2.188755 -1.1547277 -4.7337057 -0.67783173 -409.86381 0 90500 -409.86381 -409.86381 0.035585124 0.021959145 -0.12248067 0.2072769 -409.86381 0 90600 -409.86381 -409.86381 0.17804416 0.055529819 0.14472434 0.33387834 -409.86381 0 90700 -409.86381 -409.86381 -0.001448985 -0.0019136946 -0.0015901178 -0.00084314258 -409.86381 0 90800 -409.86381 -409.86381 -2.9508095e-05 -0.00058287558 0.00033962106 0.00015473023 -409.86381 0 90900 -409.86381 -409.86381 -2.1667377e-05 -1.9035781e-05 -5.079597e-05 4.829619e-06 -409.86381 0 91000 -409.86381 -409.86381 -6.9071843e-09 -2.3348734e-07 1.2931016e-07 8.3455634e-08 -409.86381 0 91095 -409.86381 -409.86381 1.2552513e-08 1.5688841e-08 5.1795092e-09 1.6789188e-08 -409.86381 0 Loop time of 38.1025 on 1 procs for 804 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 = -409.86379102 -409.863812515 -409.863812515 Force two-norm initial, final = 0.126317 2.03337e-11 Force max component initial, final = 0.0863221 1.42694e-11 Final line search alpha, max atom move = 1 1.42694e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.931 | 35.931 | 35.931 | 0.0 | 94.30 Neigh | 0.1923 | 0.1923 | 0.1923 | 0.0 | 0.50 Comm | 0.56172 | 0.56172 | 0.56172 | 0.0 | 1.47 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.00 Other | | 1.415 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9317 ave 9317 max 9317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91095 -409.87265 -409.87265 -17.453371 102.63877 -77.730715 -77.26817 -409.87265 0 91100 -409.87266 -409.87266 -22.673007 -19.940686 -39.178414 -8.8999209 -409.87266 0 91200 -409.87267 -409.87267 0.023385203 0.052713284 -0.039977253 0.057419577 -409.87267 0 91300 -409.87267 -409.87267 -2.225443e-05 -0.0027410951 0.0011765311 0.0014978007 -409.87267 0 91400 -409.87267 -409.87267 -2.631732e-06 -1.4320121e-05 1.0331102e-05 -3.9061767e-06 -409.87267 0 91500 -409.87267 -409.87267 1.0833977e-08 7.8216932e-08 7.9370414e-09 -5.3652042e-08 -409.87267 0 91600 -409.87267 -409.87267 9.8160727e-10 2.5430586e-09 -2.2021783e-09 2.6039416e-09 -409.87267 0 91633 -409.87267 -409.87267 3.6995049e-09 -4.9907877e-09 9.3183115e-09 6.7709908e-09 -409.87267 0 Loop time of 25.7565 on 1 procs for 538 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 = -409.872645974 -409.872668144 -409.872668144 Force two-norm initial, final = 0.129503 1.30511e-11 Force max component initial, final = 0.0872322 7.91979e-12 Final line search alpha, max atom move = 1 7.91979e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.101 | 24.101 | 24.101 | 0.0 | 93.57 Neigh | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.72 Comm | 0.43344 | 0.43344 | 0.43344 | 0.0 | 1.68 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.00 Other | | 1.035 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71618 ave 71618 max 71618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71618 Ave neighs/atom = 617.397 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91633 -409.88155 -409.88155 -16.788412 106.64719 -79.597182 -77.415248 -409.88155 0 91700 -409.88157 -409.88157 -0.82949773 -3.6850306 0.73860837 0.45792899 -409.88157 0 91800 -409.88157 -409.88157 -0.069366496 -0.39460921 0.37107205 -0.18456232 -409.88157 0 91900 -409.88157 -409.88157 0.11111068 0.053041666 0.23688051 0.043409852 -409.88157 0 92000 -409.88157 -409.88157 0.00013065993 -0.011586771 -0.033108951 0.045087701 -409.88157 0 92100 -409.88157 -409.88157 3.3943976e-05 8.8219056e-05 1.913425e-05 -5.5213762e-06 -409.88157 0 92200 -409.88157 -409.88157 1.0133025e-08 -3.7515463e-08 1.0538203e-08 5.7376335e-08 -409.88157 0 92296 -409.88157 -409.88157 -6.19253e-09 -1.330445e-08 3.1294536e-09 -8.4025939e-09 -409.88157 0 Loop time of 31.8015 on 1 procs for 663 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 = -409.881545908 -409.881568417 -409.881568417 Force two-norm initial, final = 0.132704 1.82793e-11 Force max component initial, final = 0.0906378 1.13065e-11 Final line search alpha, max atom move = 1 1.13065e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.253 | 30.253 | 30.253 | 0.0 | 95.13 Neigh | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.32 Comm | 0.35127 | 0.35127 | 0.35127 | 0.0 | 1.10 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.07 Other | | 1.074 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9306 ave 9306 max 9306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92296 -409.89046 -409.89046 -17.532403 107.74654 -82.515885 -77.827861 -409.89046 0 92300 -409.89047 -409.89047 31.407297 10.444044 -0.42397157 84.20182 -409.89047 0 92400 -409.89048 -409.89048 0.99261851 0.22865291 -0.20120416 2.9504068 -409.89048 0 92500 -409.89048 -409.89048 -0.57595128 -0.18984929 -1.8007361 0.26273161 -409.89048 0 92600 -409.89048 -409.89048 -0.18670634 -0.036335272 -0.17065377 -0.35312997 -409.89048 0 92700 -409.89048 -409.89048 -0.010285269 -0.0082670883 -0.007984916 -0.014603803 -409.89048 0 92775 -409.89048 -409.89048 9.6233785e-06 -1.6675221e-05 -1.4947094e-05 6.0492451e-05 -409.89048 0 Loop time of 22.932 on 1 procs for 479 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 = -409.890455181 -409.890478023 -409.890478023 Force two-norm initial, final = 0.134797 7.20886e-08 Force max component initial, final = 0.0915709 5.14117e-08 Final line search alpha, max atom move = 1 5.14117e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 95.57 Neigh | 0.094521 | 0.094521 | 0.094521 | 0.0 | 0.41 Comm | 0.20755 | 0.20755 | 0.20755 | 0.0 | 0.91 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.01 Other | | 0.713 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92775 -409.89934 -409.89934 -17.477387 110.00199 -84.390359 -78.043798 -409.89934 0 92800 -409.89936 -409.89936 1.515635 -5.0300577 4.0214067 5.5555559 -409.89936 0 92900 -409.89936 -409.89936 0.087683632 1.2214971 -0.17296779 -0.78547839 -409.89936 0 93000 -409.89936 -409.89936 0.036078171 -0.2732347 0.11016045 0.27130876 -409.89936 0 93100 -409.89936 -409.89936 0.079304823 0.12783324 0.051478285 0.058602949 -409.89936 0 93200 -409.89936 -409.89936 -0.00014546552 0.0013720667 -0.00054965873 -0.0012588046 -409.89936 0 93295 -409.89936 -409.89936 6.9861594e-07 1.6680866e-06 -2.5813829e-06 3.0091441e-06 -409.89936 0 Loop time of 24.7406 on 1 procs for 520 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 = -409.899341578 -409.899364589 -409.899364589 Force two-norm initial, final = 0.137014 6.06743e-09 Force max component initial, final = 0.0934866 2.5574e-09 Final line search alpha, max atom move = 1 2.5574e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.26 | 23.26 | 23.26 | 0.0 | 94.02 Neigh | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.47 Comm | 0.47447 | 0.47447 | 0.47447 | 0.0 | 1.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.00 Other | | 0.8872 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71578 ave 71578 max 71578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71578 Ave neighs/atom = 617.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93295 -409.90817 -409.90817 -15.872066 114.62252 -86.438635 -75.800078 -409.90817 0 93300 -409.90819 -409.90819 -24.473305 -23.867313 -39.884974 -9.6676278 -409.90819 0 93400 -409.90819 -409.90819 2.0338857 -1.7953162 3.4234982 4.4734752 -409.90819 0 93500 -409.90819 -409.90819 0.092976639 0.40064821 -0.2052342 0.08351591 -409.90819 0 93600 -409.90819 -409.90819 0.060848868 0.24025845 -0.08528339 0.027571541 -409.90819 0 93700 -409.90819 -409.90819 -0.0042347649 -0.0021591199 -0.020434951 0.0098897761 -409.90819 0 93800 -409.90819 -409.90819 -0.0011206692 -0.001219601 -0.0015991916 -0.00054321511 -409.90819 0 93900 -409.90819 -409.90819 -0.00015220395 -5.838068e-05 -3.2772612e-05 -0.00036545855 -409.90819 0 94000 -409.90819 -409.90819 1.3569367e-08 4.2116156e-08 2.1979412e-09 -3.6059953e-09 -409.90819 0 94100 -409.90819 -409.90819 7.1150883e-11 -2.896864e-09 -2.0461908e-09 5.1565075e-09 -409.90819 0 94120 -409.90819 -409.90819 7.0862108e-09 1.3480778e-08 -1.3562899e-09 9.1341446e-09 -409.90819 0 Loop time of 39.7034 on 1 procs for 825 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 = -409.908170194 -409.908193049 -409.908193049 Force two-norm initial, final = 0.139698 1.49759e-11 Force max component initial, final = 0.0974121 1.14558e-11 Final line search alpha, max atom move = 1 1.14558e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.382 | 37.382 | 37.382 | 0.0 | 94.15 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 0.50 Comm | 0.50473 | 0.50473 | 0.50473 | 0.0 | 1.27 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0022278 | 0.0022278 | 0.0022278 | 0.0 | 0.01 Other | | 1.615 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9316 ave 9316 max 9316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71586 ave 71586 max 71586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71586 Ave neighs/atom = 617.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94120 -409.91691 -409.91691 -14.207277 117.47131 -86.837985 -73.255155 -409.91691 0 94200 -409.91693 -409.91693 -0.31698436 -0.52084167 1.6924069 -2.1225183 -409.91693 0 94300 -409.91693 -409.91693 0.19780807 0.13811109 -0.11031662 0.56562975 -409.91693 0 94400 -409.91693 -409.91693 0.0078076918 0.056295524 -0.069250379 0.03637793 -409.91693 0 94500 -409.91693 -409.91693 -5.7957665e-06 0.0079135903 -0.011170065 0.0032390878 -409.91693 0 94591 -409.91693 -409.91693 5.9436465e-06 1.2590435e-05 -2.8063059e-06 8.0468105e-06 -409.91693 0 Loop time of 22.59 on 1 procs for 471 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 = -409.91690645 -409.916928766 -409.916928766 Force two-norm initial, final = 0.140558 1.78216e-08 Force max component initial, final = 0.099832 1.06991e-08 Final line search alpha, max atom move = 1 1.06991e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 94.61 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.49 Comm | 0.25589 | 0.25589 | 0.25589 | 0.0 | 1.13 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.00 Other | | 0.8503 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 94591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94591 -409.92551 -409.92551 -16.918375 116.68046 -92.440205 -74.995382 -409.92551 0 94600 -409.92553 -409.92553 1.185165 -29.673493 37.201136 -3.9721483 -409.92553 0 94700 -409.92553 -409.92553 0.31301798 -0.42949667 1.5491404 -0.18058981 -409.92553 0 94777 -409.92553 -409.92553 -0.023981081 -0.0046983401 -0.00049353558 -0.066751367 -409.92553 0 Loop time of 8.7677 on 1 procs for 186 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 = -409.925511198 -409.925533762 -409.925533762 Force two-norm initial, final = 0.143265 6.83626e-05 Force max component initial, final = 0.0991588 5.67283e-05 Final line search alpha, max atom move = 1 5.67283e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0397 | 8.0397 | 8.0397 | 0.0 | 91.70 Neigh | 0.12528 | 0.12528 | 0.12528 | 0.0 | 1.43 Comm | 0.17516 | 0.17516 | 0.17516 | 0.0 | 2.00 Output | 0.020417 | 0.020417 | 0.020417 | 0.0 | 0.23 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.01 Other | | 0.4067 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94777 -409.93395 -409.93395 -15.865121 118.29482 -92.715398 -73.174786 -409.93395 0 94800 -409.93397 -409.93397 -2.2776817 1.5865298 -8.8735934 0.45401855 -409.93397 0 94900 -409.93397 -409.93397 -0.17207045 -0.013103832 -0.15299745 -0.35011007 -409.93397 0 95000 -409.93397 -409.93397 -0.064231816 -0.063248657 -0.022086522 -0.10736027 -409.93397 0 95100 -409.93397 -409.93397 -0.052362031 -0.087847412 0.016405941 -0.085644621 -409.93397 0 95162 -409.93397 -409.93397 1.3423072e-05 -0.0013031736 0.0021676839 -0.00082424108 -409.93397 0 Loop time of 17.4294 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 = -409.933946653 -409.933968626 -409.933968626 Force two-norm initial, final = 0.143603 3.25195e-06 Force max component initial, final = 0.10053 1.84221e-06 Final line search alpha, max atom move = 1 1.84221e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.437 | 16.437 | 16.437 | 0.0 | 94.30 Neigh | 0.09826 | 0.09826 | 0.09826 | 0.0 | 0.56 Comm | 0.28469 | 0.28469 | 0.28469 | 0.0 | 1.63 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.01 Other | | 0.6086 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9305 ave 9305 max 9305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 95162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95162 -409.94217 -409.94217 -15.433017 119.5922 -94.625054 -71.266196 -409.94217 0 95200 -409.94219 -409.94219 0.23022689 -0.72921473 0.090474532 1.3294209 -409.94219 0 95300 -409.94219 -409.94219 0.027853353 0.082124451 -0.17074698 0.17218259 -409.94219 0 95400 -409.94219 -409.94219 0.044439204 0.098951449 0.022883626 0.011482536 -409.94219 0 95500 -409.94219 -409.94219 2.9945972e-05 0.00016973177 -3.5869249e-05 -4.4024603e-05 -409.94219 0 95600 -409.94219 -409.94219 7.0376393e-09 -2.9988853e-08 9.2908294e-10 5.0172688e-08 -409.94219 0 95604 -409.94219 -409.94219 3.6091349e-10 -5.9261962e-08 -3.5506898e-08 9.58516e-08 -409.94219 0 Loop time of 20.1149 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 = -409.94217319 -409.942194511 -409.942194511 Force two-norm initial, final = 0.144507 1.00755e-10 Force max component initial, final = 0.101631 8.1457e-11 Final line search alpha, max atom move = 1 8.1457e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 93.83 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 0.73 Comm | 0.22214 | 0.22214 | 0.22214 | 0.0 | 1.10 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.00 Other | | 0.871 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95604 -409.95015 -409.95015 -14.951932 120.68278 -96.452867 -69.085712 -409.95015 0 95700 -409.95017 -409.95017 0.27824233 -0.68278233 0.30107323 1.2164361 -409.95017 0 95800 -409.95017 -409.95017 -0.022860934 -0.062455879 0.07064932 -0.076776243 -409.95017 0 95900 -409.95017 -409.95017 0.015667819 0.092528539 -0.014006197 -0.031518884 -409.95017 0 96000 -409.95017 -409.95017 -0.0013830318 -0.0020726471 -0.002272775 0.00019632665 -409.95017 0 96100 -409.95017 -409.95017 1.8642576e-07 2.2375291e-07 1.9664388e-07 1.388805e-07 -409.95017 0 96103 -409.95017 -409.95017 -1.8844302e-07 -1.8801562e-07 -7.0268764e-08 -3.0704466e-07 -409.95017 0 Loop time of 22.7371 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 = -409.950151513 -409.950172076 -409.950172076 Force two-norm initial, final = 0.145182 3.27178e-10 Force max component initial, final = 0.102557 2.60931e-10 Final line search alpha, max atom move = 1 2.60931e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.457 | 21.457 | 21.457 | 0.0 | 94.37 Neigh | 0.1391 | 0.1391 | 0.1391 | 0.0 | 0.61 Comm | 0.28882 | 0.28882 | 0.28882 | 0.0 | 1.27 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.00 Other | | 0.8511 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9315 ave 9315 max 9315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96103 -409.95784 -409.95784 -15.885187 119.92403 -99.317157 -68.26243 -409.95784 0 96200 -409.95786 -409.95786 1.0238368 1.4855978 0.1031337 1.482779 -409.95786 0 96300 -409.95786 -409.95786 0.31358853 0.53651179 0.20203129 0.2022225 -409.95786 0 96400 -409.95786 -409.95786 0.20592201 0.27494429 0.23697753 0.1058442 -409.95786 0 96466 -409.95786 -409.95786 0.018746275 0.015292776 0.022415041 0.018531007 -409.95786 0 Loop time of 16.6487 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957842391 -409.957862331 -409.957862331 Force two-norm initial, final = 0.145751 4.09404e-05 Force max component initial, final = 0.101911 1.90489e-05 Final line search alpha, max atom move = 1 1.90489e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.614 | 15.614 | 15.614 | 0.0 | 93.78 Neigh | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.96 Comm | 0.3567 | 0.3567 | 0.3567 | 0.0 | 2.14 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.13 Other | | 0.4973 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 96466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96466 -409.96521 -409.96521 -13.765542 122.23192 -99.826386 -63.702156 -409.96521 0 96500 -409.96523 -409.96523 -1.0833202 -2.0329482 -3.8924463 2.675434 -409.96523 0 96600 -409.96523 -409.96523 0.13931557 0.31685212 0.19880474 -0.097710169 -409.96523 0 96700 -409.96523 -409.96523 0.00019865807 0.0015089135 -0.0001798526 -0.00073308673 -409.96523 0 96800 -409.96523 -409.96523 0.00069509854 0.00082773699 0.0010022937 0.00025526491 -409.96523 0 96900 -409.96523 -409.96523 3.7749742e-08 3.1378533e-08 5.281196e-08 2.9058733e-08 -409.96523 0 96920 -409.96523 -409.96523 4.9310924e-09 -8.5453343e-10 7.4439456e-09 8.2038651e-09 -409.96523 0 Loop time of 20.6564 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965207721 -409.965226358 -409.965226358 Force two-norm initial, final = 0.145785 9.69309e-12 Force max component initial, final = 0.103871 6.9716e-12 Final line search alpha, max atom move = 1 6.9716e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 94.70 Neigh | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.57 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.98 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.00 Other | | 0.772 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96920 -409.9722 -409.9722 -13.823711 122.53199 -103.1221 -60.881031 -409.9722 0 97000 -409.97222 -409.97222 -1.6960257 -0.46263685 -2.3814323 -2.2440081 -409.97222 0 97100 -409.97222 -409.97222 0.011901036 0.025577141 0.01073799 -0.00061202321 -409.97222 0 97200 -409.97222 -409.97222 -0.00035000363 1.4791157e-05 0.00019619481 -0.0012609969 -409.97222 0 97300 -409.97222 -409.97222 -5.9716605e-06 3.8038181e-06 3.7924867e-06 -2.5511286e-05 -409.97222 0 97357 -409.97222 -409.97222 3.1986958e-08 5.7242066e-08 1.0412193e-08 2.8306616e-08 -409.97222 0 Loop time of 19.6702 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 = -409.972203511 -409.972221246 -409.972221246 Force two-norm initial, final = 0.146643 5.70275e-11 Force max component initial, final = 0.104125 4.86391e-11 Final line search alpha, max atom move = 1 4.86391e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 93.77 Neigh | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.58 Comm | 0.30743 | 0.30743 | 0.30743 | 0.0 | 1.56 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.00 Other | | 0.8028 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97357 -409.97879 -409.97879 -12.301772 122.87815 -102.84636 -56.937108 -409.97879 0 97400 -409.9788 -409.9788 2.2609177 2.9745334 1.5237595 2.2844602 -409.9788 0 97500 -409.97881 -409.97881 -0.26602237 -0.21611636 -0.18530814 -0.39664261 -409.97881 0 97600 -409.97881 -409.97881 -0.0056541293 -0.027352375 -0.0013507521 0.011740739 -409.97881 0 97700 -409.97881 -409.97881 0.0031243871 0.0049260521 0.0027763443 0.0016707648 -409.97881 0 97800 -409.97881 -409.97881 -3.0889127e-07 -1.6199114e-08 -4.9830078e-07 -4.1217392e-07 -409.97881 0 97824 -409.97881 -409.97881 2.0074127e-08 -3.2187475e-08 2.1886006e-07 -1.264502e-07 -409.97881 0 Loop time of 21.117 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 = -409.978788952 -409.978805366 -409.978805366 Force two-norm initial, final = 0.145444 2.28096e-10 Force max component initial, final = 0.104418 1.85988e-10 Final line search alpha, max atom move = 1 1.85988e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.867 | 19.867 | 19.867 | 0.0 | 94.08 Neigh | 0.048969 | 0.048969 | 0.048969 | 0.0 | 0.23 Comm | 0.32962 | 0.32962 | 0.32962 | 0.0 | 1.56 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.01 Other | | 0.8701 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 97824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97824 -409.98492 -409.98492 -12.202289 121.87481 -105.07496 -53.406721 -409.98492 0 97900 -409.98494 -409.98494 0.022427036 -0.093068515 -0.17941493 0.33976455 -409.98494 0 98000 -409.98494 -409.98494 0.0010124778 0.0051477164 0.0015836518 -0.0036939349 -409.98494 0 98100 -409.98494 -409.98494 0.00014627543 0.00012485059 0.00024521758 6.875813e-05 -409.98494 0 98200 -409.98494 -409.98494 -1.8664781e-06 -2.1367719e-06 -2.6380455e-06 -8.2461688e-07 -409.98494 0 98300 -409.98494 -409.98494 -5.1644402e-09 -7.1407649e-09 1.6144139e-08 -2.4496695e-08 -409.98494 0 98365 -409.98494 -409.98494 2.5843463e-10 -1.8415093e-09 8.8554992e-10 1.7312633e-09 -409.98494 0 Loop time of 24.5548 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 = -409.984924992 -409.984940185 -409.984940185 Force two-norm initial, final = 0.144898 4.63573e-12 Force max component initial, final = 0.103564 1.56472e-12 Final line search alpha, max atom move = 1 1.56472e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.258 | 23.258 | 23.258 | 0.0 | 94.72 Neigh | 0.049043 | 0.049043 | 0.049043 | 0.0 | 0.20 Comm | 0.2191 | 0.2191 | 0.2191 | 0.0 | 0.89 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.00 Other | | 1.028 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 98365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98365 -409.99057 -409.99057 -10.541202 122.21607 -105.54154 -48.298137 -409.99057 0 98400 -409.99058 -409.99058 1.5558706 1.931506 3.9997066 -1.2636008 -409.99058 0 98500 -409.99058 -409.99058 1.7723183 0.69908209 2.23831 2.3795629 -409.99058 0 98600 -409.99058 -409.99058 0.19250752 -0.050308441 0.36096632 0.26686467 -409.99058 0 98700 -409.99058 -409.99058 0.0055187312 -0.081310697 -0.0039721368 0.10183903 -409.99058 0 98800 -409.99058 -409.99058 -0.00020182448 -0.0001059178 -3.4943577e-05 -0.00046461206 -409.99058 0 98900 -409.99058 -409.99058 -6.5152149e-06 2.3972021e-05 -1.1640089e-08 -4.3506025e-05 -409.99058 0 99000 -409.99058 -409.99058 -1.1969279e-05 2.2221751e-05 1.0844124e-05 -6.8973713e-05 -409.99058 0 99011 -409.99058 -409.99058 6.020377e-06 5.6585844e-06 6.2926764e-06 6.1098703e-06 -409.99058 0 Loop time of 29.1972 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990570147 -409.990583938 -409.990583938 Force two-norm initial, final = 0.143925 1.38631e-08 Force max component initial, final = 0.103853 5.34747e-09 Final line search alpha, max atom move = 1 5.34747e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.649 | 27.649 | 27.649 | 0.0 | 94.70 Neigh | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.15 Comm | 0.31918 | 0.31918 | 0.31918 | 0.0 | 1.09 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.01 Other | | 1.182 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71590 ave 71590 max 71590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71590 Ave neighs/atom = 617.155 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99011 -409.99568 -409.99568 -9.5466019 122.06865 -106.55868 -44.14978 -409.99568 0 99100 -409.9957 -409.9957 0.017626791 -0.041142151 -0.024007503 0.11803003 -409.9957 0 99200 -409.9957 -409.9957 0.018577203 -0.011988958 0.034554852 0.033165715 -409.9957 0 99300 -409.9957 -409.9957 2.7721633e-05 2.4593743e-05 -6.4785475e-05 0.00012335663 -409.9957 0 99400 -409.9957 -409.9957 -1.7805252e-07 -1.3794375e-07 -5.1366567e-07 1.1745185e-07 -409.9957 0 99466 -409.9957 -409.9957 3.6262109e-09 4.1177322e-09 3.8938278e-09 2.8670727e-09 -409.9957 0 Loop time of 20.567 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 = -409.995682865 -409.995695444 -409.995695444 Force two-norm initial, final = 0.143294 7.77755e-12 Force max component initial, final = 0.103727 3.49876e-12 Final line search alpha, max atom move = 1 3.49876e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 94.63 Neigh | 0.044962 | 0.044962 | 0.044962 | 0.0 | 0.22 Comm | 0.30367 | 0.30367 | 0.30367 | 0.0 | 1.48 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.01 Other | | 0.7553 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71582 ave 71582 max 71582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71582 Ave neighs/atom = 617.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99466 -410.00022 -410.00022 -7.722394 121.50887 -107.00436 -37.671682 -410.00022 0 99500 -410.00023 -410.00023 1.4698449 1.9415452 1.496885 0.97110439 -410.00023 0 99600 -410.00023 -410.00023 0.80174006 1.2242504 1.1462866 0.034683108 -410.00023 0 99700 -410.00023 -410.00023 0.26227564 0.097549964 -0.063293496 0.75257044 -410.00023 0 99800 -410.00023 -410.00023 0.14392411 0.19045474 0.19994165 0.041375935 -410.00023 0 99900 -410.00023 -410.00023 -0.0079305434 -0.012191808 -0.012207291 0.00060746926 -410.00023 0 100000 -410.00023 -410.00023 -0.00011011955 -0.00040105315 8.561727e-07 6.9838317e-05 -410.00023 0 100100 -410.00023 -410.00023 1.315203e-06 1.6376851e-06 -4.5956564e-07 2.7674895e-06 -410.00023 0 100200 -410.00023 -410.00023 1.2029989e-07 -7.6870646e-09 5.1640716e-08 3.1694602e-07 -410.00023 0 100279 -410.00023 -410.00023 -2.2353992e-08 -2.1154553e-08 -2.1528741e-08 -2.4378681e-08 -410.00023 0 Loop time of 36.7096 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 = -410.000219989 -410.00023116 -410.00023116 Force two-norm initial, final = 0.141723 4.03733e-11 Force max component initial, final = 0.103251 2.07157e-11 Final line search alpha, max atom move = 1 2.07157e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.701 | 34.701 | 34.701 | 0.0 | 94.53 Neigh | 0.044735 | 0.044735 | 0.044735 | 0.0 | 0.12 Comm | 0.53194 | 0.53194 | 0.53194 | 0.0 | 1.45 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.01 Other | | 1.43 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71570 ave 71570 max 71570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71570 Ave neighs/atom = 616.983 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 : 100279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100279 -410.00414 -410.00414 -7.3108705 120.37714 -108.4576 -33.852149 -410.00414 0 100300 -410.00415 -410.00415 -1.3511198 -1.5103055 3.1569687 -5.7000226 -410.00415 0 100400 -410.00415 -410.00415 -0.051064723 -0.089288396 -0.048304761 -0.015601011 -410.00415 0 100500 -410.00415 -410.00415 -0.013140014 -0.023641775 0.0088541048 -0.024632372 -410.00415 0 100600 -410.00415 -410.00415 -8.185704e-05 -0.00059382464 0.0001014471 0.00024680641 -410.00415 0 100679 -410.00415 -410.00415 -8.9774685e-05 -9.0729344e-05 -8.9080811e-05 -8.95139e-05 -410.00415 0 Loop time of 18.0741 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 = -410.004141156 -410.004151274 -410.004151274 Force two-norm initial, final = 0.14102 1.32476e-07 Force max component initial, final = 0.102288 7.70902e-08 Final line search alpha, max atom move = 1 7.70902e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.011 | 17.011 | 17.011 | 0.0 | 94.12 Neigh | 0.048876 | 0.048876 | 0.048876 | 0.0 | 0.27 Comm | 0.27344 | 0.27344 | 0.27344 | 0.0 | 1.51 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.12 Other | | 0.7196 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 100679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100679 -410.00741 -410.00741 -6.0819851 119.16801 -109.22952 -28.18445 -410.00741 0 100700 -410.00742 -410.00742 0.060231552 -0.81278839 0.081808252 0.9116748 -410.00742 0 100800 -410.00742 -410.00742 0.20540966 -1.0855606 0.79838696 0.90340264 -410.00742 0 100900 -410.00742 -410.00742 0.049259301 -0.21569737 0.031906521 0.33156875 -410.00742 0 101000 -410.00742 -410.00742 0.073760278 0.10841612 -0.019409576 0.13227429 -410.00742 0 101100 -410.00742 -410.00742 0.0013296134 0.018912847 -0.018054092 0.0031300851 -410.00742 0 101200 -410.00742 -410.00742 -2.1067105e-07 1.8617031e-05 -9.9451682e-07 -1.8254527e-05 -410.00742 0 101300 -410.00742 -410.00742 4.7774856e-07 4.9213884e-07 5.3097625e-07 4.1013058e-07 -410.00742 0 101383 -410.00742 -410.00742 7.40668e-09 6.5084638e-09 -2.5886658e-08 4.1598234e-08 -410.00742 0 Loop time of 31.8445 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 = -410.007406539 -410.007415553 -410.007415553 Force two-norm initial, final = 0.139702 4.2766e-11 Force max component initial, final = 0.101261 3.53474e-11 Final line search alpha, max atom move = 1 3.53474e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.191 | 30.191 | 30.191 | 0.0 | 94.81 Neigh | 0.04905 | 0.04905 | 0.04905 | 0.0 | 0.15 Comm | 0.38233 | 0.38233 | 0.38233 | 0.0 | 1.20 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 0.01 Other | | 1.22 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71562 Ave neighs/atom = 616.914 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 : 101383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101383 -410.00998 -410.00998 -4.7820728 117.71511 -109.88011 -22.181219 -410.00998 0 101400 -410.00998 -410.00998 -2.2066285 -2.5176617 -7.2747061 3.1724824 -410.00998 0 101500 -410.00999 -410.00999 -0.62207044 -0.76717699 -0.96930746 -0.12972688 -410.00999 0 101600 -410.00999 -410.00999 0.056397713 0.26174344 0.052738935 -0.14528924 -410.00999 0 101643 -410.00999 -410.00999 -0.012834812 -0.017220218 -0.023725423 0.0024412054 -410.00999 0 Loop time of 11.7867 on 1 procs for 260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009977187 -410.009985231 -410.009985231 Force two-norm initial, final = 0.138306 4.18047e-05 Force max component initial, final = 0.100026 2.01612e-05 Final line search alpha, max atom move = 1 2.01612e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.19 | 11.19 | 11.19 | 0.0 | 94.94 Neigh | 0.048835 | 0.048835 | 0.048835 | 0.0 | 0.41 Comm | 0.22257 | 0.22257 | 0.22257 | 0.0 | 1.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.020932 | 0.020932 | 0.020932 | 0.0 | 0.18 Other | | 0.3038 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71526 ave 71526 max 71526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71526 Ave neighs/atom = 616.603 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 : 101643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101643 -410.01182 -410.01182 -4.1746908 115.02089 -111.3181 -16.226865 -410.01182 0 101700 -410.01182 -410.01182 0.055134124 0.33445467 0.074815499 -0.2438678 -410.01182 0 101800 -410.01182 -410.01182 0.010189139 0.01537872 0.013702776 0.0014859209 -410.01182 0 101900 -410.01182 -410.01182 0.0014927056 0.00010063124 0.0017757486 0.002601737 -410.01182 0 102000 -410.01182 -410.01182 1.7664966e-06 2.355711e-05 4.5926879e-05 -6.4184499e-05 -410.01182 0 102027 -410.01182 -410.01182 9.2992778e-06 8.7297429e-06 1.0019384e-05 9.1487068e-06 -410.01182 0 Loop time of 17.3992 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011816606 -410.011823889 -410.011823889 Force two-norm initial, final = 0.136827 1.41028e-08 Force max component initial, final = 0.0977358 8.51419e-09 Final line search alpha, max atom move = 1 8.51419e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.478 | 16.478 | 16.478 | 0.0 | 94.71 Neigh | 0.024539 | 0.024539 | 0.024539 | 0.0 | 0.14 Comm | 0.35269 | 0.35269 | 0.35269 | 0.0 | 2.03 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.01 Other | | 0.5429 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102027 -410.01289 -410.01289 -3.104185 111.98933 -110.96579 -10.336098 -410.01289 0 102100 -410.0129 -410.0129 -0.011150934 -0.98287343 0.47337105 0.47604958 -410.0129 0 102200 -410.0129 -410.0129 0.056396178 0.041588352 0.14499121 -0.017391031 -410.0129 0 102300 -410.0129 -410.0129 -0.0026836966 -0.0031543919 -0.0031656675 -0.0017310304 -410.0129 0 102400 -410.0129 -410.0129 6.3878086e-06 -7.1146142e-05 0.00011239147 -2.2081904e-05 -410.0129 0 102471 -410.0129 -410.0129 -1.4666928e-08 -1.2357944e-08 -2.6546582e-08 -5.0962585e-09 -410.0129 0 Loop time of 20.1874 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012888499 -410.012895096 -410.012895096 Force two-norm initial, final = 0.134321 2.70023e-11 Force max component initial, final = 0.0951596 2.25585e-11 Final line search alpha, max atom move = 1 2.25585e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 95.05 Neigh | 0.024434 | 0.024434 | 0.024434 | 0.0 | 0.12 Comm | 0.29431 | 0.29431 | 0.29431 | 0.0 | 1.46 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.017365 | 0.017365 | 0.017365 | 0.0 | 0.09 Other | | 0.663 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9314 ave 9314 max 9314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102471 -410.01316 -410.01316 -0.50427927 111.86274 -111.10758 -2.2679908 -410.01316 0 102500 -410.01317 -410.01317 0.4197256 0.47283996 -1.3809685 2.1673054 -410.01317 0 102600 -410.01317 -410.01317 -0.041225075 -0.051651584 0.01080774 -0.082831379 -410.01317 0 102680 -410.01317 -410.01317 -0.00076854452 -0.0012374127 -0.0012956417 0.00022742084 -410.01317 0 Loop time of 9.48338 on 1 procs for 209 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 = -410.013159022 -410.013165377 -410.013165377 Force two-norm initial, final = 0.134034 3.20415e-06 Force max component initial, final = 0.0950518 1.101e-06 Final line search alpha, max atom move = 1 1.101e-06 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0301 | 9.0301 | 9.0301 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078504 | 0.078504 | 0.078504 | 0.0 | 0.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.016725 | 0.016725 | 0.016725 | 0.0 | 0.18 Other | | 0.358 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71522 ave 71522 max 71522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71522 Ave neighs/atom = 616.569 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:19:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (4.41809 2.55078 120.797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89078 5.10157 6.24812 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -408.4754 -408.4754 2823.3243 -2850.1819 -2850.1819 14170.337 -408.4754 0 100 -409.10124 -409.10124 -220.79639 -432.05309 126.7477 -357.08379 -409.10124 0 200 -409.11061 -409.11061 49.102764 14.989742 83.182338 49.136213 -409.11061 0 300 -409.31099 -409.31099 -670.89653 18.58764 299.55456 -2330.8318 -409.31099 0 400 -409.82819 -409.82819 -420.21672 -529.69853 -314.60122 -416.3504 -409.82819 0 500 -409.98276 -409.98276 -40.437303 561.24842 -34.674754 -647.88558 -409.98276 0 600 -409.99927 -409.99927 -73.268396 -344.03263 216.40681 -92.179373 -409.99927 0 700 -410.01823 -410.01823 36.856606 188.04334 306.20134 -383.67486 -410.01823 0 800 -410.02753 -410.02753 26.912116 14.548843 40.702554 25.48495 -410.02753 0 900 -410.029 -410.029 -2.5912634 -55.169369 0.31396477 47.081614 -410.029 0 1000 -410.02936 -410.02936 -22.918601 34.506607 -66.543953 -36.718458 -410.02936 0 1100 -410.02973 -410.02973 -12.002919 -16.121793 -5.1754686 -14.711496 -410.02973 0 1200 -410.02984 -410.02984 0.41596618 -21.023033 0.88393477 21.386996 -410.02984 0 1300 -410.02995 -410.02995 27.114323 8.565988 30.58803 42.18895 -410.02995 0 1400 -410.03 -410.03 16.700291 8.4211359 58.644502 -16.964764 -410.03 0 1500 -410.03001 -410.03001 0.86798816 5.1014638 0.53068324 -3.0281826 -410.03001 0 1600 -410.03001 -410.03001 3.4782578 -3.9838399 6.9609849 7.4576284 -410.03001 0 1700 -410.03002 -410.03002 -1.0382951 -1.5387053 -2.4704479 0.89426785 -410.03002 0 1800 -410.03002 -410.03002 0.21497026 0.30129325 -0.20931342 0.55293094 -410.03002 0 1900 -410.03002 -410.03002 0.23921086 0.32858002 0.619881 -0.23082843 -410.03002 0 2000 -410.03002 -410.03002 -0.02604214 -0.0016978106 -0.039596917 -0.036831692 -410.03002 0 2100 -410.03002 -410.03002 0.01098969 0.01178604 0.0018967456 0.019286284 -410.03002 0 2200 -410.03002 -410.03002 -0.0030844707 0.0075159223 -0.015018906 -0.0017504284 -410.03002 0 2300 -410.03002 -410.03002 -0.00045510783 -0.00051166275 -0.00025747034 -0.0005961904 -410.03002 0 2400 -410.03002 -410.03002 -1.6028954e-06 -4.8703733e-07 -9.1002006e-07 -3.4116289e-06 -410.03002 0 2500 -410.03002 -410.03002 1.4070485e-06 1.6793916e-06 2.0228697e-06 5.1888413e-07 -410.03002 0 2600 -410.03002 -410.03002 -7.4061306e-09 -7.6708684e-09 4.0738763e-09 -1.86214e-08 -410.03002 0 2688 -410.03002 -410.03002 -1.2349537e-08 -1.6786761e-08 4.998921e-08 -7.025106e-08 -410.03002 0 Loop time of 131.699 on 1 procs for 2688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.475397613 -410.030016243 -410.030016243 Force two-norm initial, final = 13.7887 7.50685e-11 Force max component initial, final = 12.0402 5.96905e-11 Final line search alpha, max atom move = 1 5.96905e-11 Iterations, force evaluations = 2688 5376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.1 | 115.1 | 115.1 | 0.0 | 87.40 Neigh | 9.9343 | 9.9343 | 9.9343 | 0.0 | 7.54 Comm | 2.0712 | 2.0712 | 2.0712 | 0.0 | 1.57 Output | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.592 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9326 ave 9326 max 9326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 830 Dangerous builds = 479 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688 -408.45058 -408.45058 2832.9732 3319.1446 -8954.5368 14134.312 -408.45058 0 2700 -409.01249 -409.01249 901.57377 20.077061 1394.1014 1290.5428 -409.01249 0 2800 -409.80333 -409.80333 295.5848 1886.7062 -812.3507 -187.60115 -409.80333 0 2900 -409.97789 -409.97789 -41.976655 -920.33489 356.16533 438.23959 -409.97789 0 3000 -410.00677 -410.00677 -135.97717 315.60499 -384.06776 -339.46874 -410.00677 0 3100 -410.01218 -410.01218 -77.414049 -173.73146 9.720073 -68.230761 -410.01218 0 3200 -410.01326 -410.01326 111.45619 107.73545 34.794955 191.83817 -410.01326 0 3300 -410.01417 -410.01417 -5.6794515 1.4510636 -9.8727449 -8.6166731 -410.01417 0 3400 -410.01465 -410.01465 -3.7880526 0.65302936 -7.9784585 -4.0387288 -410.01465 0 3500 -410.01478 -410.01478 -1.727961 42.514081 -10.936584 -36.761381 -410.01478 0 3600 -410.01496 -410.01496 -0.99148508 -4.5138386 -2.9370625 4.4764459 -410.01496 0 3700 -410.01497 -410.01497 -1.5368796 -0.97298224 -1.646562 -1.9910946 -410.01497 0 3800 -410.01498 -410.01498 -6.5504656 -12.330722 -10.673893 3.3532175 -410.01498 0 3900 -410.01499 -410.01499 0.18479526 0.094648637 1.2607168 -0.80097965 -410.01499 0 4000 -410.015 -410.015 2.507378 2.9012829 4.2015778 0.41927327 -410.015 0 4100 -410.015 -410.015 7.0510515 8.0539596 7.5615265 5.5376684 -410.015 0 4200 -410.015 -410.015 1.5597087 5.2049589 2.3848883 -2.910721 -410.015 0 4300 -410.015 -410.015 0.87246473 0.42727365 1.8728115 0.31730903 -410.015 0 4400 -410.015 -410.015 -0.21683519 -0.67673769 0.0030010822 0.023231046 -410.015 0 4500 -410.015 -410.015 -0.26253053 -0.99067834 0.057707142 0.14537962 -410.015 0 4600 -410.015 -410.015 1.2131233 1.5599342 0.85839309 1.2210427 -410.015 0 4700 -410.015 -410.015 -0.035019031 -0.050923669 0.026868159 -0.081001584 -410.015 0 4800 -410.015 -410.015 0.011564961 0.035337921 0.0060240728 -0.0066671114 -410.015 0 4900 -410.015 -410.015 0.020476835 0.069722608 -0.032035821 0.023743719 -410.015 0 5000 -410.015 -410.015 -0.0027761406 -0.0030860832 -0.0029150234 -0.0023273152 -410.015 0 5100 -410.015 -410.015 -0.00049765097 -0.00057354725 -0.00057977394 -0.00033963171 -410.015 0 5200 -410.015 -410.015 -1.0659892e-07 -1.2540134e-06 3.0337778e-06 -2.0995611e-06 -410.015 0 5300 -410.015 -410.015 -2.491745e-07 -7.7940236e-06 5.6600237e-06 1.3864765e-06 -410.015 0 5343 -410.015 -410.015 -3.1342341e-06 -3.2938859e-06 -3.3112471e-06 -2.7975693e-06 -410.015 0 Loop time of 126.38 on 1 procs for 2655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.450576677 -410.015004747 -410.015004747 Force two-norm initial, final = 15.5601 9.31116e-09 Force max component initial, final = 12.0099 2.82287e-09 Final line search alpha, max atom move = 1 2.82287e-09 Iterations, force evaluations = 2655 5309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.99 | 113.99 | 113.99 | 0.0 | 90.20 Neigh | 6.1767 | 6.1767 | 6.1767 | 0.0 | 4.89 Comm | 1.872 | 1.872 | 1.872 | 0.0 | 1.48 Output | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.335 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 529 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5343 -409.70015 -409.70015 600.7677 -4458.9694 3548.4115 2712.861 -409.70015 0 5400 -409.72709 -409.72709 -16.210673 -4.3913361 -20.547122 -23.693559 -409.72709 0 5500 -409.72779 -409.72779 -1.5037497 -2.9186559 -2.0205932 0.4280001 -409.72779 0 5600 -409.72781 -409.72781 -0.53034906 -0.29495176 -0.27026611 -1.0258293 -409.72781 0 5700 -409.72781 -409.72781 0.0077352518 0.067955354 -0.14704332 0.10229373 -409.72781 0 5800 -409.72781 -409.72781 -0.42243236 -0.58639179 -0.58599398 -0.094911299 -409.72781 0 5900 -409.72781 -409.72781 -0.0055748678 -0.0025171974 -0.01656612 0.0023587139 -409.72781 0 6000 -409.72781 -409.72781 -0.00053368663 -0.00048136764 -0.00034111084 -0.00077858141 -409.72781 0 6100 -409.72781 -409.72781 -0.00021600364 -0.00022510883 -0.00022512883 -0.00019777325 -409.72781 0 6198 -409.72781 -409.72781 -1.8247377e-08 9.6747274e-09 -2.6246126e-08 -3.8170733e-08 -409.72781 0 Loop time of 40.1867 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 = -409.700150449 -409.727810247 -409.727810247 Force two-norm initial, final = 5.41934 4.09394e-11 Force max component initial, final = 3.78885 3.24189e-11 Final line search alpha, max atom move = 1 3.24189e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.895 | 36.895 | 36.895 | 0.0 | 91.81 Neigh | 1.3261 | 1.3261 | 1.3261 | 0.0 | 3.30 Comm | 0.67347 | 0.67347 | 0.67347 | 0.0 | 1.68 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.042751 | 0.042751 | 0.042751 | 0.0 | 0.11 Other | | 1.249 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6198 -409.72763 -409.72763 0.43444782 -1.5932545 1.1941023 1.7024956 -409.72763 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 6198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6198 -409.72763 -409.72763 0.43444782 -1.5932545 1.1941023 1.7024956 -409.72763 0 6200 -409.72763 -409.72763 1.0726985 2.0838044 0.45480619 0.67948488 -409.72763 0 6300 -409.72763 -409.72763 0.00036908723 -0.023760464 0.025525637 -0.0006579109 -409.72763 0 6400 -409.72763 -409.72763 -0.00026579049 -0.00030486384 -0.00025187511 -0.00024063253 -409.72763 0 6500 -409.72763 -409.72763 6.3041104e-07 8.3934802e-07 8.0460606e-07 2.4727904e-07 -409.72763 0 6528 -409.72763 -409.72763 -6.5252304e-08 3.2615653e-07 -5.0251601e-07 -1.9397436e-08 -409.72763 0 Loop time of 14.9485 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 = -409.727627447 -409.727627494 -409.727627494 Force two-norm initial, final = 0.00248271 5.50027e-10 Force max component initial, final = 0.00144723 4.27171e-10 Final line search alpha, max atom move = 1 4.27171e-10 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20179 | 0.20179 | 0.20179 | 0.0 | 1.35 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.505 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6528 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6528 -409.72756 -409.72756 0.2129066 -0.45596408 0.4185755 0.67610837 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 6528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6528 -409.72756 -409.72756 0.2129066 -0.45596408 0.4185755 0.67610837 -409.72756 0 6600 -409.72756 -409.72756 0.016698365 0.049262698 0.056948971 -0.056116574 -409.72756 0 6700 -409.72756 -409.72756 0.0072008917 0.0083241468 0.011560314 0.0017182147 -409.72756 0 6757 -409.72756 -409.72756 -2.0222778e-05 -1.235456e-05 -1.5890907e-05 -3.2422867e-05 -409.72756 0 Loop time of 10.3696 on 1 procs for 229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727561102 -409.727561141 -409.727561141 Force two-norm initial, final = 0.00128127 4.78888e-08 Force max component initial, final = 0.000574737 2.75616e-08 Final line search alpha, max atom move = 1 2.75616e-08 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8267 | 9.8267 | 9.8267 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20262 | 0.20262 | 0.20262 | 0.0 | 1.95 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.01 Other | | 0.3396 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6757 -409.72761 -409.72761 -0.0087167751 0.68138153 -0.35696083 -0.35057103 -409.72761 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 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 : 6757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6757 -409.72761 -409.72761 -0.0087167751 0.68138153 -0.35696083 -0.35057103 -409.72761 0 6800 -409.72761 -409.72761 0.024632376 0.07813742 -0.0045371572 0.00029686394 -409.72761 0 6900 -409.72761 -409.72761 0.00017733518 0.00060669982 0.0001801248 -0.00025481908 -409.72761 0 7000 -409.72761 -409.72761 2.7246266e-05 5.0852185e-05 3.0998713e-05 -1.1209996e-07 -409.72761 0 7100 -409.72761 -409.72761 2.7605861e-06 6.4996819e-07 4.8146895e-06 2.8171006e-06 -409.72761 0 7135 -409.72761 -409.72761 -1.1649842e-07 -1.9053223e-07 1.3614714e-07 -2.9511015e-07 -409.72761 0 Loop time of 17.0262 on 1 procs for 378 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72761118 -409.727611219 -409.727611219 Force two-norm initial, final = 0.00124474 4.83933e-10 Force max component initial, final = 0.000579219 2.50863e-10 Final line search alpha, max atom move = 1 2.50863e-10 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.245 | 16.245 | 16.245 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19796 | 0.19796 | 0.19796 | 0.0 | 1.16 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.01 Other | | 0.5824 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 616.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7135 -409.72757 -409.72757 0.032095342 -0.48312631 0.27560437 0.30380797 -409.72757 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7135 -409.72757 -409.72757 0.032095342 -0.48312631 0.27560437 0.30380797 -409.72757 0 7200 -409.72757 -409.72757 0.01248715 0.039922837 0.023542116 -0.026003503 -409.72757 0 7300 -409.72757 -409.72757 3.28897e-05 -0.00020773723 0.00031614966 -9.7433351e-06 -409.72757 0 7400 -409.72757 -409.72757 1.2466396e-07 1.553412e-07 3.5989006e-08 1.8266166e-07 -409.72757 0 7500 -409.72757 -409.72757 -5.8075301e-09 8.9890842e-09 -1.8440563e-08 -7.9711119e-09 -409.72757 0 7578 -409.72757 -409.72757 6.9352851e-09 4.6461274e-09 6.0319449e-09 1.0127783e-08 -409.72757 0 Loop time of 19.9423 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 = -409.727571617 -409.727571627 -409.727571627 Force two-norm initial, final = 0.000745017 1.21968e-11 Force max component initial, final = 0.000410689 8.60928e-12 Final line search alpha, max atom move = 1 8.60928e-12 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34703 | 0.34703 | 0.34703 | 0.0 | 1.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.01 Other | | 0.6666 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7578 -409.72756 -409.72756 -0.02330363 -0.19879187 0.081724306 0.047156675 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 7578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7578 -409.72756 -409.72756 -0.02330363 -0.19879187 0.081724306 0.047156675 -409.72756 0 7600 -409.72756 -409.72756 0.0058635489 0.30928737 -0.17730538 -0.11439134 -409.72756 0 7700 -409.72756 -409.72756 0.00092100349 -0.00040909426 0.0036459054 -0.0004738007 -409.72756 0 7800 -409.72756 -409.72756 1.9812817e-05 1.1978732e-06 3.333666e-05 2.490392e-05 -409.72756 0 7900 -409.72756 -409.72756 3.8430559e-08 3.4753896e-08 6.3023726e-08 1.7514056e-08 -409.72756 0 7958 -409.72756 -409.72756 -6.2590676e-09 -1.2119256e-08 5.9240799e-09 -1.2582027e-08 -409.72756 0 Loop time of 17.0997 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 = -409.727561132 -409.727561141 -409.727561141 Force two-norm initial, final = 0.000537956 1.65609e-11 Force max component initial, final = 0.000190363 1.06956e-11 Final line search alpha, max atom move = 1 1.06956e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.182 | 16.182 | 16.182 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30839 | 0.30839 | 0.30839 | 0.0 | 1.80 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.01 Other | | 0.6079 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7958 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -409.72758 -409.72758 -0.078705688 0.08555221 -0.1121571 -0.20951218 -409.72758 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7958 -409.72758 -409.72758 -0.078705688 0.08555221 -0.1121571 -0.20951218 -409.72758 0 8000 -409.72758 -409.72758 0.028949104 -0.045254175 -0.094295599 0.22639709 -409.72758 0 8100 -409.72758 -409.72758 0.00045114411 -0.00074716855 7.5732765e-05 0.0020248681 -409.72758 0 8200 -409.72758 -409.72758 1.1105125e-06 1.3209742e-06 7.090823e-07 1.3014808e-06 -409.72758 0 8300 -409.72758 -409.72758 -1.1890137e-09 2.1283486e-08 1.6127458e-09 -2.6463273e-08 -409.72758 0 8330 -409.72758 -409.72758 -7.1051322e-11 -1.174545e-09 2.7389548e-09 -1.7775637e-09 -409.72758 0 Loop time of 16.8413 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727579754 -409.727579764 -409.727579764 Force two-norm initial, final = 0.000548326 6.52477e-12 Force max component initial, final = 0.000191154 2.32829e-12 Final line search alpha, max atom move = 1 2.32829e-12 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.008 | 16.008 | 16.008 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25472 | 0.25472 | 0.25472 | 0.0 | 1.51 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.01 Other | | 0.5778 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8330 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8330 -409.72757 -409.72757 0.04629005 -0.078383936 0.080361152 0.13689293 -409.72757 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 8330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8330 -409.72757 -409.72757 0.04629005 -0.078383936 0.080361152 0.13689293 -409.72757 0 8400 -409.72757 -409.72757 0.042636934 -0.01245919 0.02540342 0.11496657 -409.72757 0 8500 -409.72757 -409.72757 2.4245259e-06 -1.5530763e-05 -1.9659264e-06 2.4770267e-05 -409.72757 0 8600 -409.72757 -409.72757 3.5961685e-09 4.030304e-09 1.0741481e-08 -3.9832789e-09 -409.72757 0 8676 -409.72757 -409.72757 -1.6518745e-08 -3.3030074e-09 -1.0274631e-08 -3.5978595e-08 -409.72757 0 Loop time of 15.6718 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 = -409.727566812 -409.727566814 -409.727566814 Force two-norm initial, final = 0.000294473 3.4394e-11 Force max component initial, final = 0.000116368 3.05842e-11 Final line search alpha, max atom move = 1 3.05842e-11 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 1.61 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.01 Other | | 0.5049 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8676 -409.72756 -409.72756 0.032439573 -0.0072974801 0.031890527 0.072725672 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 8676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8676 -409.72756 -409.72756 0.032439573 -0.0072974801 0.031890527 0.072725672 -409.72756 0 8700 -409.72756 -409.72756 0.0036596529 0.054966046 -0.071695365 0.027708278 -409.72756 0 8800 -409.72756 -409.72756 0.00052634812 0.00024137633 0.00089016574 0.0004475023 -409.72756 0 8900 -409.72756 -409.72756 3.3504352e-06 3.9580544e-06 -5.6149956e-07 6.6547507e-06 -409.72756 0 9000 -409.72756 -409.72756 -1.3379561e-09 1.3802387e-08 2.1530882e-09 -1.9969344e-08 -409.72756 0 9083 -409.72756 -409.72756 -1.162572e-10 2.2259869e-09 -3.9959086e-10 -2.1751676e-09 -409.72756 0 Loop time of 18.3066 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 = -409.727561139 -409.727561141 -409.727561141 Force two-norm initial, final = 0.000260732 3.4236e-12 Force max component initial, final = 9.23645e-05 1.89224e-12 Final line search alpha, max atom move = 1 1.89224e-12 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.01 Other | | 0.6927 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9083 -409.72756 -409.72756 0.018588829 0.063788901 -0.01657994 0.0085575261 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9083 -409.72756 -409.72756 0.018588829 0.063788901 -0.01657994 0.0085575261 -409.72756 0 9100 -409.72756 -409.72756 -0.011555463 -0.015906215 -0.0079040745 -0.0108561 -409.72756 0 9200 -409.72756 -409.72756 -0.00099398754 -0.0035568978 -0.00015341717 0.00072835238 -409.72756 0 9208 -409.72756 -409.72756 -3.4496955e-05 -0.00010206319 4.7650814e-06 -6.1927622e-06 -409.72756 0 Loop time of 5.65233 on 1 procs for 125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727562743 -409.727562746 -409.727562746 Force two-norm initial, final = 0.000257985 3.62536e-07 Force max component initial, final = 9.19554e-05 8.67604e-08 Final line search alpha, max atom move = 1 8.67604e-08 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3211 | 5.3211 | 5.3211 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07416 | 0.07416 | 0.07416 | 0.0 | 1.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Other | | 0.2566 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9208 -409.72756 -409.72756 -0.0075946238 -0.040898354 0.014365307 0.0037491752 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9208 -409.72756 -409.72756 -0.0075946238 -0.040898354 0.014365307 0.0037491752 -409.72756 0 9300 -409.72756 -409.72756 0.014152651 0.011694821 0.017656316 0.013106816 -409.72756 0 9400 -409.72756 -409.72756 1.4179873e-06 -1.8037113e-06 1.9627531e-06 4.0949202e-06 -409.72756 0 9418 -409.72756 -409.72756 -2.5347038e-09 -7.4595564e-07 -1.3357462e-07 8.7192615e-07 -409.72756 0 Loop time of 9.43258 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727561033 -409.727561034 -409.727561034 Force two-norm initial, final = 0.000131361 1.11555e-09 Force max component initial, final = 4.68558e-05 7.41195e-10 Final line search alpha, max atom move = 1 7.41195e-10 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.979 | 8.979 | 8.979 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 1.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.01 Other | | 0.3503 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -409.72756 -409.72756 -0.011022814 -0.023025487 0.0022427899 -0.012285744 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 9418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9418 -409.72756 -409.72756 -0.011022814 -0.023025487 0.0022427899 -0.012285744 -409.72756 0 9500 -409.72756 -409.72756 -0.00056948501 0.0011672939 -0.0032362782 0.00036052929 -409.72756 0 9600 -409.72756 -409.72756 -2.4394718e-07 -2.7978135e-06 3.2399534e-06 -1.1739814e-06 -409.72756 0 9700 -409.72756 -409.72756 -3.6478802e-08 -3.6185307e-08 -3.620003e-08 -3.7051067e-08 -409.72756 0 9721 -409.72756 -409.72756 -7.038344e-08 -6.0196147e-08 -6.9332416e-08 -8.1621757e-08 -409.72756 0 Loop time of 13.7186 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727561141 -409.727561141 -409.727561141 Force two-norm initial, final = 0.000127761 1.06823e-10 Force max component initial, final = 4.51741e-05 6.93839e-11 Final line search alpha, max atom move = 1 6.93839e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.079 | 13.079 | 13.079 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 1.66 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.01 Other | | 0.4111 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -409.72756 -409.72756 0.0059449082 0.0092868529 0.00039610711 0.0081517646 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -409.72756 -409.72756 0.0059449082 0.0092868529 0.00039610711 0.0081517646 -409.72756 0 9741 -409.72756 -409.72756 0.0042006912 -0.02137118 0.039773052 -0.005799799 -409.72756 0 Loop time of 0.933282 on 1 procs for 20 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72756086 -409.72756086 -409.72756086 Force two-norm initial, final = 6.37684e-05 3.89022e-05 Force max component initial, final = 2.23854e-05 3.38097e-05 Final line search alpha, max atom move = 1 3.38097e-05 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88871 | 0.88871 | 0.88871 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Other | | 0.005862 | | | 0.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9741 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9741 -409.72756 -409.72756 0.0092800436 -0.0076416377 0.037140019 -0.0016582506 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9741 -409.72756 -409.72756 0.0092800436 -0.0076416377 0.037140019 -0.0016582506 -409.72756 0 9779 -409.72756 -409.72756 0.0005551768 0.00032649197 0.00066995031 0.0006690881 -409.72756 0 Loop time of 1.7285 on 1 procs for 38 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727561034 -409.727561034 -409.727561034 Force two-norm initial, final = 7.08858e-05 5.13e-06 Force max component initial, final = 3.15715e-05 1.63313e-06 Final line search alpha, max atom move = 1 1.63313e-06 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044563 | 0.044563 | 0.044563 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Other | | 0.04765 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9779 -409.72756 -409.72756 -0.0018761046 -0.0070946546 0.0023658843 -0.00089954356 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9779 -409.72756 -409.72756 -0.0018761046 -0.0070946546 0.0023658843 -0.00089954356 -409.72756 0 9800 -409.72756 -409.72756 0.0020981051 -0.002493618 0.0051163711 0.0036715622 -409.72756 0 9900 -409.72756 -409.72756 -2.2574797e-06 -1.6418531e-06 -2.5657399e-06 -2.564846e-06 -409.72756 0 10000 -409.72756 -409.72756 -9.7871289e-09 -9.03768e-09 -4.3239048e-09 -1.5999802e-08 -409.72756 0 10028 -409.72756 -409.72756 -1.1907233e-08 4.2685604e-09 -1.8668831e-08 -2.1321427e-08 -409.72756 0 Loop time of 11.2291 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72756089 -409.72756089 -409.72756089 Force two-norm initial, final = 3.22647e-05 2.62454e-11 Force max component initial, final = 1.13553e-05 1.81246e-11 Final line search alpha, max atom move = 1 1.81246e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20504 | 0.20504 | 0.20504 | 0.0 | 1.83 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.01 Other | | 0.4068 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10028 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028 -409.72756 -409.72756 -0.0026476895 -0.0063105407 0.00093865365 -0.0025711814 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10028 -409.72756 -409.72756 -0.0026476895 -0.0063105407 0.00093865365 -0.0025711814 -409.72756 0 10100 -409.72756 -409.72756 3.9163639e-06 -0.00044040451 0.00064677657 -0.00019462297 -409.72756 0 10200 -409.72756 -409.72756 2.8445894e-08 -1.961461e-08 9.4219496e-09 9.5530343e-08 -409.72756 0 10300 -409.72756 -409.72756 3.0221975e-08 5.169175e-08 2.5491937e-08 1.3482238e-08 -409.72756 0 10388 -409.72756 -409.72756 1.5691154e-09 1.6563906e-09 2.3388742e-09 7.1208142e-10 -409.72756 0 Loop time of 16.3038 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 = -409.72756086 -409.72756086 -409.72756086 Force two-norm initial, final = 3.19928e-05 3.27066e-12 Force max component initial, final = 1.13438e-05 1.9882e-12 Final line search alpha, max atom move = 1 1.9882e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26138 | 0.26138 | 0.26138 | 0.0 | 1.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.021213 | 0.021213 | 0.021213 | 0.0 | 0.13 Other | | 0.6068 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -409.72756 -409.72756 -0.002864094 -0.0051998195 0.00018132432 -0.0035737867 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 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 : 10388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -409.72756 -409.72756 -0.002864094 -0.0051998195 0.00018132432 -0.0035737867 -409.72756 0 10400 -409.72756 -409.72756 -0.00073277667 0.0024661518 -0.0044746226 -0.00018985919 -409.72756 0 10443 -409.72756 -409.72756 0.00092083835 0.00091968361 0.00094366007 0.00089917138 -409.72756 0 Loop time of 2.52185 on 1 procs for 55 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727560944 -409.727560944 -409.727560944 Force two-norm initial, final = 3.19039e-05 2.02448e-06 Force max component initial, final = 1.12431e-05 8.02173e-07 Final line search alpha, max atom move = 1 8.02173e-07 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3815 | 2.3815 | 2.3815 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046719 | 0.046719 | 0.046719 | 0.0 | 1.85 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Other | | 0.0935 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71466 ave 71466 max 71466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71466 Ave neighs/atom = 616.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -409.72756 -409.72756 0.0023799839 0.0033805069 0.000947849 0.0028115959 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10443 -409.72756 -409.72756 0.0023799839 0.0033805069 0.000947849 0.0028115959 -409.72756 0 10500 -409.72756 -409.72756 -0.00010683311 -0.00016098115 -5.9601498e-05 -9.9916688e-05 -409.72756 0 10600 -409.72756 -409.72756 1.5760554e-07 2.6563057e-07 1.37773e-07 6.941304e-08 -409.72756 0 10700 -409.72756 -409.72756 2.0829443e-08 4.1651803e-08 1.3440899e-08 7.3956269e-09 -409.72756 0 10721 -409.72756 -409.72756 2.1775383e-09 -3.3049453e-09 9.2478976e-09 5.896627e-10 -409.72756 0 Loop time of 12.4925 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727560888 -409.727560888 -409.727560888 Force two-norm initial, final = 1.63212e-05 8.75668e-12 Force max component initial, final = 5.63557e-06 7.86132e-12 Final line search alpha, max atom move = 1 7.86132e-12 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19152 | 0.19152 | 0.19152 | 0.0 | 1.53 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.4595 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10721 -409.72756 -409.72756 0.0014050439 0.0027384973 -0.00018513721 0.0016617717 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10721 -409.72756 -409.72756 0.0014050439 0.0027384973 -0.00018513721 0.0016617717 -409.72756 0 10800 -409.72756 -409.72756 0.00015511103 0.00015750428 0.00014739649 0.00016043234 -409.72756 0 10900 -409.72756 -409.72756 -1.5539025e-07 -1.1273834e-07 -1.6040187e-07 -1.9303053e-07 -409.72756 0 11000 -409.72756 -409.72756 -4.9444815e-08 -6.3086666e-08 -5.1577443e-08 -3.3670336e-08 -409.72756 0 11100 -409.72756 -409.72756 -3.196791e-10 5.0288619e-09 -1.043048e-08 4.4425804e-09 -409.72756 0 11116 -409.72756 -409.72756 3.1113139e-09 6.1105321e-09 -3.1875628e-10 3.5421658e-09 -409.72756 0 Loop time of 17.7244 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72756086 -409.72756086 -409.72756086 Force two-norm initial, final = 1.596e-05 6.48119e-12 Force max component initial, final = 5.63412e-06 5.19436e-12 Final line search alpha, max atom move = 1 5.19436e-12 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.81 | 16.81 | 16.81 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23631 | 0.23631 | 0.23631 | 0.0 | 1.33 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.6769 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11116 -409.72756 -409.72756 0.0013509402 0.0030161873 -0.0003744839 0.0014111171 -409.72756 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11116 -409.72756 -409.72756 0.0013509402 0.0030161873 -0.0003744839 0.0014111171 -409.72756 0 11200 -409.72756 -409.72756 5.4768583e-06 -7.2620392e-05 -5.5016283e-05 0.00014406725 -409.72756 0 11300 -409.72756 -409.72756 -8.7476456e-09 -3.7648217e-08 9.7613683e-09 1.6439121e-09 -409.72756 0 11386 -409.72756 -409.72756 -1.5374726e-09 -1.4430703e-08 -6.9490184e-09 1.6767304e-08 -409.72756 0 Loop time of 12.2041 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.727560861 -409.727560861 -409.727560861 Force two-norm initial, final = 1.59822e-05 1.98916e-11 Force max component initial, final = 5.65929e-06 1.42533e-11 Final line search alpha, max atom move = 1 1.42533e-11 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080738 | 0.080738 | 0.080738 | 0.0 | 0.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.01 Other | | 0.4666 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71482 ave 71482 max 71482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71482 Ave neighs/atom = 616.224 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:54 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (4.41809 2.55078 120.797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89078 5.10157 6.24812 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 1 1 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -408.4754 -408.4754 2823.3243 -2850.1819 -2850.1819 14170.337 -408.4754 0 100 -409.10124 -409.10124 -220.79639 -432.05309 126.7477 -357.08379 -409.10124 0 200 -409.11061 -409.11061 49.102764 14.989742 83.182338 49.136213 -409.11061 0 300 -409.31099 -409.31099 -670.89653 18.58764 299.55456 -2330.8318 -409.31099 0 400 -409.82819 -409.82819 -420.21672 -529.69853 -314.60122 -416.3504 -409.82819 0 500 -409.98276 -409.98276 -40.437303 561.24842 -34.674754 -647.88558 -409.98276 0 600 -409.99927 -409.99927 -73.268396 -344.03263 216.40681 -92.179373 -409.99927 0 700 -410.01823 -410.01823 36.856606 188.04334 306.20134 -383.67486 -410.01823 0 800 -410.02753 -410.02753 26.912116 14.548843 40.702554 25.48495 -410.02753 0 900 -410.029 -410.029 -2.5912634 -55.169369 0.31396477 47.081614 -410.029 0 1000 -410.02936 -410.02936 -22.918601 34.506607 -66.543953 -36.718458 -410.02936 0 1100 -410.02973 -410.02973 -12.002919 -16.121793 -5.1754686 -14.711496 -410.02973 0 1200 -410.02984 -410.02984 0.41596618 -21.023033 0.88393477 21.386996 -410.02984 0 1300 -410.02995 -410.02995 27.114323 8.565988 30.58803 42.18895 -410.02995 0 1400 -410.03 -410.03 16.700291 8.4211359 58.644502 -16.964764 -410.03 0 1500 -410.03001 -410.03001 0.86798816 5.1014638 0.53068324 -3.0281826 -410.03001 0 1600 -410.03001 -410.03001 3.4782578 -3.9838399 6.9609849 7.4576284 -410.03001 0 1700 -410.03002 -410.03002 -1.0382951 -1.5387053 -2.4704479 0.89426785 -410.03002 0 1800 -410.03002 -410.03002 0.21497026 0.30129325 -0.20931342 0.55293094 -410.03002 0 1900 -410.03002 -410.03002 0.23921086 0.32858002 0.619881 -0.23082843 -410.03002 0 2000 -410.03002 -410.03002 -0.02604214 -0.0016978106 -0.039596917 -0.036831692 -410.03002 0 2100 -410.03002 -410.03002 0.01098969 0.01178604 0.0018967456 0.019286284 -410.03002 0 2200 -410.03002 -410.03002 -0.0030844707 0.0075159223 -0.015018906 -0.0017504284 -410.03002 0 2300 -410.03002 -410.03002 -0.00045510783 -0.00051166275 -0.00025747034 -0.0005961904 -410.03002 0 2400 -410.03002 -410.03002 -1.6028954e-06 -4.8703733e-07 -9.1002006e-07 -3.4116289e-06 -410.03002 0 2500 -410.03002 -410.03002 1.4070485e-06 1.6793916e-06 2.0228697e-06 5.1888413e-07 -410.03002 0 2600 -410.03002 -410.03002 -7.4061306e-09 -7.6708684e-09 4.0738763e-09 -1.86214e-08 -410.03002 0 2688 -410.03002 -410.03002 -1.2349537e-08 -1.6786761e-08 4.998921e-08 -7.025106e-08 -410.03002 0 Loop time of 131.531 on 1 procs for 2688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.475397613 -410.030016243 -410.030016243 Force two-norm initial, final = 13.7887 7.50685e-11 Force max component initial, final = 12.0402 5.96905e-11 Final line search alpha, max atom move = 1 5.96905e-11 Iterations, force evaluations = 2688 5376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.91 | 114.91 | 114.91 | 0.0 | 87.36 Neigh | 9.9758 | 9.9758 | 9.9758 | 0.0 | 7.58 Comm | 2.3783 | 2.3783 | 2.3783 | 0.0 | 1.81 Output | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.244 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9326 ave 9326 max 9326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 830 Dangerous builds = 479 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688 -408.45058 -408.45058 2832.9732 3319.1446 -8954.5368 14134.312 -408.45058 0 2700 -409.01249 -409.01249 901.57377 20.077061 1394.1014 1290.5428 -409.01249 0 2800 -409.80333 -409.80333 295.5848 1886.7062 -812.3507 -187.60115 -409.80333 0 2900 -409.97789 -409.97789 -41.976655 -920.33489 356.16533 438.23959 -409.97789 0 3000 -410.00677 -410.00677 -135.97717 315.60499 -384.06776 -339.46874 -410.00677 0 3100 -410.01218 -410.01218 -77.414049 -173.73146 9.720073 -68.230761 -410.01218 0 3200 -410.01326 -410.01326 111.45619 107.73545 34.794955 191.83817 -410.01326 0 3300 -410.01417 -410.01417 -5.6794515 1.4510636 -9.8727449 -8.6166731 -410.01417 0 3400 -410.01465 -410.01465 -3.7880526 0.65302936 -7.9784585 -4.0387288 -410.01465 0 3500 -410.01478 -410.01478 -1.727961 42.514081 -10.936584 -36.761381 -410.01478 0 3600 -410.01496 -410.01496 -0.99148508 -4.5138386 -2.9370625 4.4764459 -410.01496 0 3700 -410.01497 -410.01497 -1.5368796 -0.97298224 -1.646562 -1.9910946 -410.01497 0 3800 -410.01498 -410.01498 -6.5504656 -12.330722 -10.673893 3.3532175 -410.01498 0 3900 -410.01499 -410.01499 0.18479526 0.094648637 1.2607168 -0.80097965 -410.01499 0 4000 -410.015 -410.015 2.507378 2.9012829 4.2015778 0.41927327 -410.015 0 4100 -410.015 -410.015 7.0510515 8.0539596 7.5615265 5.5376684 -410.015 0 4200 -410.015 -410.015 1.5597087 5.2049589 2.3848883 -2.910721 -410.015 0 4300 -410.015 -410.015 0.87246473 0.42727365 1.8728115 0.31730903 -410.015 0 4400 -410.015 -410.015 -0.21683519 -0.67673769 0.0030010822 0.023231046 -410.015 0 4500 -410.015 -410.015 -0.26253053 -0.99067834 0.057707142 0.14537962 -410.015 0 4600 -410.015 -410.015 1.2131233 1.5599342 0.85839309 1.2210427 -410.015 0 4700 -410.015 -410.015 -0.035019031 -0.050923669 0.026868159 -0.081001584 -410.015 0 4800 -410.015 -410.015 0.011564961 0.035337921 0.0060240728 -0.0066671114 -410.015 0 4900 -410.015 -410.015 0.020476835 0.069722608 -0.032035821 0.023743719 -410.015 0 5000 -410.015 -410.015 -0.0027761406 -0.0030860832 -0.0029150234 -0.0023273152 -410.015 0 5100 -410.015 -410.015 -0.00049765097 -0.00057354725 -0.00057977394 -0.00033963171 -410.015 0 5200 -410.015 -410.015 -1.0659892e-07 -1.2540134e-06 3.0337778e-06 -2.0995611e-06 -410.015 0 5300 -410.015 -410.015 -2.491745e-07 -7.7940236e-06 5.6600237e-06 1.3864765e-06 -410.015 0 5343 -410.015 -410.015 -3.1342341e-06 -3.2938859e-06 -3.3112471e-06 -2.7975693e-06 -410.015 0 Loop time of 126.658 on 1 procs for 2655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -408.450576677 -410.015004747 -410.015004747 Force two-norm initial, final = 15.5601 9.31116e-09 Force max component initial, final = 12.0099 2.82287e-09 Final line search alpha, max atom move = 1 2.82287e-09 Iterations, force evaluations = 2655 5309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.66 | 113.66 | 113.66 | 0.0 | 89.74 Neigh | 6.4085 | 6.4085 | 6.4085 | 0.0 | 5.06 Comm | 1.8173 | 1.8173 | 1.8173 | 0.0 | 1.43 Output | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.754 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9304 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71474 ave 71474 max 71474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71474 Ave neighs/atom = 616.155 Neighbor list builds = 529 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5343 -410.01301 -410.01301 8.2697181 2.1569066 -5.0454265 27.697674 -410.01301 0 5400 -410.01302 -410.01302 -0.041038565 0.4338517 -0.23406357 -0.32290383 -410.01302 0 5500 -410.01302 -410.01302 0.014296538 0.017543963 0.015140916 0.010204736 -410.01302 0 5600 -410.01302 -410.01302 0.0036883876 0.0017825427 0.0046028608 0.0046797593 -410.01302 0 5700 -410.01302 -410.01302 -2.2099056e-06 -1.0512922e-05 -4.5508271e-05 4.9391477e-05 -410.01302 0 5800 -410.01302 -410.01302 -2.2770325e-08 -2.5515417e-08 -2.0869807e-08 -2.1925752e-08 -410.01302 0 5853 -410.01302 -410.01302 -3.4712418e-09 2.880021e-09 7.7804427e-09 -2.1074189e-08 -410.01302 0 Loop time of 22.8842 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 = -410.013014078 -410.01301508 -410.01301508 Force two-norm initial, final = 0.0241203 1.953e-11 Force max component initial, final = 0.0235351 1.7907e-11 Final line search alpha, max atom move = 1 1.7907e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.653 | 21.653 | 21.653 | 0.0 | 94.62 Neigh | 0.024559 | 0.024559 | 0.024559 | 0.0 | 0.11 Comm | 0.31655 | 0.31655 | 0.31655 | 0.0 | 1.38 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.021587 | 0.021587 | 0.021587 | 0.0 | 0.09 Other | | 0.8682 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71506 ave 71506 max 71506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71506 Ave neighs/atom = 616.431 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 : 5853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5853 -409.69931 -409.69931 595.2816 -4458.3555 3543.7984 2700.4019 -409.69931 0 5900 -409.7261 -409.7261 30.219592 -4.0672959 72.873814 21.852258 -409.7261 0 6000 -409.72685 -409.72685 -0.37184286 -14.065811 20.521431 -7.5711488 -409.72685 0 6100 -409.72685 -409.72685 -0.014212407 -0.0085192766 -0.0093441412 -0.024773802 -409.72685 0 6200 -409.72685 -409.72685 -0.020701489 -0.01621577 -0.020245676 -0.025643023 -409.72685 0 6300 -409.72685 -409.72685 -1.9973889e-05 -3.4911234e-05 -3.9659653e-06 -2.1044468e-05 -409.72685 0 6400 -409.72685 -409.72685 3.6281823e-10 3.6487876e-09 -4.7735013e-09 2.2131684e-09 -409.72685 0 6419 -409.72685 -409.72685 -1.6052786e-08 -2.3461376e-08 -2.2548621e-08 -2.1483613e-09 -409.72685 0 Loop time of 26.5684 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 = -409.699314322 -409.726849484 -409.726849484 Force two-norm initial, final = 5.41216 2.92568e-11 Force max component initial, final = 3.78835 1.99874e-11 Final line search alpha, max atom move = 1 1.99874e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.411 | 24.411 | 24.411 | 0.0 | 91.88 Neigh | 0.99709 | 0.99709 | 0.99709 | 0.0 | 3.75 Comm | 0.2065 | 0.2065 | 0.2065 | 0.0 | 0.78 Output | 0.020656 | 0.020656 | 0.020656 | 0.0 | 0.08 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.00 Other | | 0.9314 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 77 Dangerous builds = 41 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -409.72668 -409.72668 0.31589425 -1.6613809 1.1338065 1.4752571 -409.72668 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: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 6419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6419 -409.72668 -409.72668 0.31589425 -1.6613809 1.1338065 1.4752571 -409.72668 0 6500 -409.72668 -409.72668 0.00076864914 -0.0081818231 0.025442186 -0.014954416 -409.72668 0 6549 -409.72668 -409.72668 -0.00074082037 0.0033366575 0.0011924387 -0.0067515572 -409.72668 0 Loop time of 5.89895 on 1 procs for 130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726680771 -409.726680818 -409.726680818 Force two-norm initial, final = 0.00238552 6.57447e-06 Force max component initial, final = 0.00141228 5.73927e-06 Final line search alpha, max atom move = 1 5.73927e-06 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6314 | 5.6314 | 5.6314 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074275 | 0.074275 | 0.074275 | 0.0 | 1.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Other | | 0.1929 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9322 ave 9322 max 9322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6549 -409.72663 -409.72663 0.093528528 -0.52084074 0.35944482 0.44198151 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 6549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6549 -409.72663 -409.72663 0.093528528 -0.52084074 0.35944482 0.44198151 -409.72663 0 6600 -409.72663 -409.72663 0.040965611 0.037749138 0.054536583 0.030611112 -409.72663 0 6676 -409.72663 -409.72663 -0.00026236172 0.00034590879 0.00048628948 -0.0016192834 -409.72663 0 Loop time of 5.72131 on 1 procs for 127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628528 -409.726628567 -409.726628567 Force two-norm initial, final = 0.00120927 1.56952e-06 Force max component initial, final = 0.00044275 1.3765e-06 Final line search alpha, max atom move = 1 1.3765e-06 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4512 | 5.4512 | 5.4512 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Other | | 0.2568 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6676 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -409.72669 -409.72669 -0.12767028 0.61346053 -0.41681752 -0.57965386 -409.72669 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 6676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6676 -409.72669 -409.72669 -0.12767028 0.61346053 -0.41681752 -0.57965386 -409.72669 0 6700 -409.72669 -409.72669 0.17017865 0.2228067 -0.098029064 0.38575833 -409.72669 0 6800 -409.72669 -409.72669 0.018192317 -0.024933424 -0.021168249 0.10067863 -409.72669 0 6900 -409.72669 -409.72669 0.011163462 0.018865723 0.010251345 0.0043733175 -409.72669 0 7000 -409.72669 -409.72669 -0.00030802808 -1.9765889e-05 -0.00028045105 -0.00062386731 -409.72669 0 7100 -409.72669 -409.72669 -2.0398926e-09 1.5348159e-07 1.3770637e-07 -2.9730763e-07 -409.72669 0 7185 -409.72669 -409.72669 1.8938603e-08 1.1370276e-08 2.4169286e-08 2.1276246e-08 -409.72669 0 Loop time of 23.0489 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 = -409.726692726 -409.726692765 -409.726692765 Force two-norm initial, final = 0.00129551 3.41206e-11 Force max component initial, final = 0.000521483 2.05455e-11 Final line search alpha, max atom move = 1 2.05455e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.921 | 21.921 | 21.921 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28024 | 0.28024 | 0.28024 | 0.0 | 1.22 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.01 Other | | 0.8461 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7185 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7185 -409.72665 -409.72665 0.091461858 -0.4489823 0.30579113 0.41757675 -409.72665 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 7185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7185 -409.72665 -409.72665 0.091461858 -0.4489823 0.30579113 0.41757675 -409.72665 0 7200 -409.72665 -409.72665 -0.023468493 -0.10421783 -0.36901714 0.40282949 -409.72665 0 7207 -409.72665 -409.72665 0.034817367 0.073927783 0.006900698 0.02362362 -409.72665 0 Loop time of 1.01272 on 1 procs for 22 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726646101 -409.72664611 -409.72664611 Force two-norm initial, final = 0.000778331 8.06304e-05 Force max component initial, final = 0.000381665 6.28436e-05 Final line search alpha, max atom move = 1 6.28436e-05 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9713 | 0.9713 | 0.9713 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022397 | 0.0022397 | 0.0022397 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.016401 | 0.016401 | 0.016401 | 0.0 | 1.62 Other | | 0.02274 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -409.72663 -409.72663 0.070864873 -0.090750337 0.11881389 0.18453107 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 7207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -409.72663 -409.72663 0.070864873 -0.090750337 0.11881389 0.18453107 -409.72663 0 7300 -409.72663 -409.72663 -0.0012970804 0.0037406514 -0.0074444203 -0.00018747212 -409.72663 0 7400 -409.72663 -409.72663 -6.2140953e-05 2.7404008e-05 1.8974006e-05 -0.00023280087 -409.72663 0 7500 -409.72663 -409.72663 -2.3527499e-06 -5.0002382e-06 9.5111813e-08 -2.1531232e-06 -409.72663 0 7600 -409.72663 -409.72663 9.0712696e-07 9.5722562e-07 9.8623654e-07 7.7791871e-07 -409.72663 0 7684 -409.72663 -409.72663 1.9913923e-08 8.0648124e-09 2.2679356e-08 2.8997601e-08 -409.72663 0 Loop time of 21.5338 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 = -409.726628555 -409.726628567 -409.726628567 Force two-norm initial, final = 0.000546772 3.70092e-11 Force max component initial, final = 0.000195404 2.46499e-11 Final line search alpha, max atom move = 1 2.46499e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.484 | 20.484 | 20.484 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32603 | 0.32603 | 0.32603 | 0.0 | 1.51 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.01 Other | | 0.7221 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7684 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7684 -409.72664 -409.72664 -0.019377332 0.11966769 -0.081990476 -0.095809209 -409.72664 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 7684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7684 -409.72664 -409.72664 -0.019377332 0.11966769 -0.081990476 -0.095809209 -409.72664 0 7700 -409.72664 -409.72664 -0.25424563 -0.33215156 -0.16676071 -0.26382461 -409.72664 0 7800 -409.72664 -409.72664 -0.0049551751 -0.007853885 -0.0030097095 -0.0040019308 -409.72664 0 7900 -409.72664 -409.72664 -4.4961145e-06 -1.1780614e-05 1.0483226e-05 -1.2190955e-05 -409.72664 0 8000 -409.72664 -409.72664 -3.2151877e-08 -1.054661e-07 -3.8145179e-08 4.7155645e-08 -409.72664 0 8100 -409.72664 -409.72664 5.8057208e-09 6.0765071e-09 2.8061064e-09 8.534549e-09 -409.72664 0 8125 -409.72664 -409.72664 5.4955589e-09 -2.0320401e-09 5.1228523e-09 1.3395864e-08 -409.72664 0 Loop time of 19.9933 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726640127 -409.726640137 -409.726640137 Force two-norm initial, final = 0.000525598 1.25074e-11 Force max component initial, final = 0.000191146 1.13874e-11 Final line search alpha, max atom move = 1 1.13874e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.981 | 18.981 | 18.981 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20868 | 0.20868 | 0.20868 | 0.0 | 1.04 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.8019 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8125 -409.72663 -409.72663 0.016628336 -0.095439519 0.065279065 0.080045463 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 8125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8125 -409.72663 -409.72663 0.016628336 -0.095439519 0.065279065 0.080045463 -409.72663 0 8200 -409.72663 -409.72663 0.00080588847 -0.0068127688 0.003163926 0.0060665081 -409.72663 0 8300 -409.72663 -409.72663 1.3286634e-06 3.1123189e-06 -1.7081175e-05 1.7954846e-05 -409.72663 0 8400 -409.72663 -409.72663 -4.1630407e-08 -2.1955014e-07 1.8488622e-07 -9.0227303e-08 -409.72663 0 8448 -409.72663 -409.72663 -1.7434616e-08 -2.9654375e-08 -1.0296881e-08 -1.2352592e-08 -409.72663 0 Loop time of 14.6022 on 1 procs for 323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726630711 -409.726630713 -409.726630713 Force two-norm initial, final = 0.00027975 3.00585e-11 Force max component initial, final = 9.87995e-05 2.52082e-11 Final line search alpha, max atom move = 1 2.52082e-11 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26918 | 0.26918 | 0.26918 | 0.0 | 1.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.01 Other | | 0.4938 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8448 -409.72663 -409.72663 0.002772932 -0.024357398 0.016806237 0.015869957 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 8448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8448 -409.72663 -409.72663 0.002772932 -0.024357398 0.016806237 0.015869957 -409.72663 0 8500 -409.72663 -409.72663 -0.0034448187 -0.015541939 -0.038916875 0.044124358 -409.72663 0 Loop time of 2.3525 on 1 procs for 52 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628565 -409.726628567 -409.726628567 Force two-norm initial, final = 0.000253421 5.53922e-05 Force max component initial, final = 9.23606e-05 3.75087e-05 Final line search alpha, max atom move = 1 3.75087e-05 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2342 | 2.2342 | 2.2342 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045976 | 0.045976 | 0.045976 | 0.0 | 1.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Other | | 0.07222 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8500 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8500 -409.72663 -409.72663 -0.014526959 0.031180701 -0.070581678 -0.0041799014 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 8500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8500 -409.72663 -409.72663 -0.014526959 0.031180701 -0.070581678 -0.0041799014 -409.72663 0 8600 -409.72663 -409.72663 -0.00059203297 0.0024082365 -0.0030955077 -0.0010888277 -409.72663 0 8700 -409.72663 -409.72663 -6.8393414e-08 1.5710494e-06 -1.1915247e-06 -5.84705e-07 -409.72663 0 8800 -409.72663 -409.72663 4.7768379e-09 5.0540459e-09 6.0870004e-09 3.1894674e-09 -409.72663 0 8822 -409.72663 -409.72663 -5.4745562e-10 -2.662811e-09 -1.500384e-09 2.5208281e-09 -409.72663 0 Loop time of 14.6091 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726633697 -409.7266337 -409.7266337 Force two-norm initial, final = 0.00026666 4.48231e-12 Force max component initial, final = 9.63294e-05 2.26357e-12 Final line search alpha, max atom move = 1 2.26357e-12 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 1.43 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.01 Other | | 0.5953 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8822 -409.72663 -409.72663 0.0072762107 -0.032263917 0.021904202 0.032188347 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 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 : 8822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8822 -409.72663 -409.72663 0.0072762107 -0.032263917 0.021904202 0.032188347 -409.72663 0 8877 -409.72663 -409.72663 -0.0020506382 0.0015104138 -0.00022796055 -0.0074343679 -409.72663 0 Loop time of 2.54186 on 1 procs for 55 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726630223 -409.726630224 -409.726630224 Force two-norm initial, final = 0.000133252 7.49616e-06 Force max component initial, final = 4.79844e-05 6.31971e-06 Final line search alpha, max atom move = 1 6.31971e-06 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4383 | 2.4383 | 2.4383 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046478 | 0.046478 | 0.046478 | 0.0 | 1.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Other | | 0.05697 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71554 ave 71554 max 71554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71554 Ave neighs/atom = 616.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8877 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -409.72663 -409.72663 0.001761706 -0.012982939 0.0095580512 0.0087100059 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 8877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8877 -409.72663 -409.72663 0.001761706 -0.012982939 0.0095580512 0.0087100059 -409.72663 0 8900 -409.72663 -409.72663 -0.038141898 -0.02568398 -0.049238745 -0.039502968 -409.72663 0 9000 -409.72663 -409.72663 -1.3824611e-05 -3.1189041e-05 -8.6303014e-06 -1.6544911e-06 -409.72663 0 9100 -409.72663 -409.72663 2.79471e-08 1.4367025e-07 2.4621585e-07 -3.060448e-07 -409.72663 0 9129 -409.72663 -409.72663 -4.5619725e-09 -6.8441974e-09 -2.7505276e-09 -4.0911926e-09 -409.72663 0 Loop time of 11.3987 on 1 procs for 252 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628567 -409.726628567 -409.726628567 Force two-norm initial, final = 0.000126489 9.99044e-12 Force max component initial, final = 4.62036e-05 5.81803e-12 Final line search alpha, max atom move = 1 5.81803e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.871 | 10.871 | 10.871 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 1.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.01 Other | | 0.4076 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9129 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -409.72663 -409.72663 0.00034844251 0.0032772852 -0.0023322175 0.00010025978 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 9129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9129 -409.72663 -409.72663 0.00034844251 0.0032772852 -0.0023322175 0.00010025978 -409.72663 0 9200 -409.72663 -409.72663 0.00039378167 0.0001526 0.00064455884 0.00038418617 -409.72663 0 9300 -409.72663 -409.72663 6.0313737e-08 8.3297591e-09 -4.2028334e-08 2.1463979e-07 -409.72663 0 9400 -409.72663 -409.72663 2.1678379e-09 2.1454555e-09 3.3603131e-09 9.9774526e-10 -409.72663 0 9414 -409.72663 -409.72663 1.0096387e-08 -1.5796085e-08 1.6441988e-08 2.9643259e-08 -409.72663 0 Loop time of 12.9752 on 1 procs for 285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.72662873 -409.72662873 -409.72662873 Force two-norm initial, final = 0.000125914 3.24399e-11 Force max component initial, final = 4.53736e-05 2.51988e-11 Final line search alpha, max atom move = 1 2.51988e-11 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2451 | 0.2451 | 0.2451 | 0.0 | 1.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.01 Other | | 0.6095 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9414 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9414 -409.72663 -409.72663 0.00025951817 -0.0038640116 0.0026838511 0.0019587151 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 9414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9414 -409.72663 -409.72663 0.00025951817 -0.0038640116 0.0026838511 0.0019587151 -409.72663 0 9500 -409.72663 -409.72663 1.0188794e-05 1.8897084e-05 1.4757419e-05 -3.088121e-06 -409.72663 0 9554 -409.72663 -409.72663 -2.0264831e-08 -2.0235878e-07 1.1894393e-06 -1.047875e-06 -409.72663 0 Loop time of 6.30279 on 1 procs for 140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628421 -409.726628421 -409.726628421 Force two-norm initial, final = 6.30892e-05 7.10131e-09 Force max component initial, final = 2.28885e-05 1.20669e-09 Final line search alpha, max atom move = 1 1.20669e-09 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0153 | 6.0153 | 6.0153 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 1.84 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Other | | 0.1711 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9554 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9554 -409.72663 -409.72663 -0.00060648626 0.0005784588 -0.00034452916 -0.0020533884 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 9554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9554 -409.72663 -409.72663 -0.00060648626 0.0005784588 -0.00034452916 -0.0020533884 -409.72663 0 9576 -409.72663 -409.72663 0.0011832267 0.011458023 -0.0032902852 -0.0046180573 -409.72663 0 Loop time of 1.01227 on 1 procs for 22 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628567 -409.726628567 -409.726628567 Force two-norm initial, final = 6.29568e-05 1.20082e-05 Force max component initial, final = 2.25817e-05 9.74009e-06 Final line search alpha, max atom move = 1 9.74009e-06 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94245 | 0.94245 | 0.94245 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 4.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Other | | 0.02677 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9576 -409.72663 -409.72663 0.0015948697 0.010612477 -0.0027380844 -0.0030897837 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 9576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9576 -409.72663 -409.72663 0.0015948697 0.010612477 -0.0027380844 -0.0030897837 -409.72663 0 9600 -409.72663 -409.72663 -0.005136357 -0.00320773 -0.0054270744 -0.0067742664 -409.72663 0 9700 -409.72663 -409.72663 7.9833479e-07 1.0198656e-06 3.6731797e-07 1.0078208e-06 -409.72663 0 9800 -409.72663 -409.72663 6.4191315e-08 1.281366e-07 2.3755627e-08 4.0681719e-08 -409.72663 0 9900 -409.72663 -409.72663 3.9987094e-09 8.6420162e-09 -1.1857461e-09 4.5398582e-09 -409.72663 0 9950 -409.72663 -409.72663 4.2974334e-09 -7.8302003e-09 6.6659152e-09 1.4056585e-08 -409.72663 0 Loop time of 16.8877 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628438 -409.726628438 -409.726628438 Force two-norm initial, final = 3.3491e-05 1.49314e-11 Force max component initial, final = 1.13855e-05 1.1949e-11 Final line search alpha, max atom move = 1 1.1949e-11 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19296 | 0.19296 | 0.19296 | 0.0 | 1.14 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.021296 | 0.021296 | 0.021296 | 0.0 | 0.13 Other | | 0.6999 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9950 -409.72663 -409.72663 0.00019517659 0.00026498816 -0.00020509066 0.00052563228 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 9950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9950 -409.72663 -409.72663 0.00019517659 0.00026498816 -0.00020509066 0.00052563228 -409.72663 0 10000 -409.72663 -409.72663 0.00037724294 0.0004103585 0.00032708869 0.00039428163 -409.72663 0 10100 -409.72663 -409.72663 0.00026555144 0.00019106766 0.00033394486 0.00027164178 -409.72663 0 10200 -409.72663 -409.72663 1.266888e-06 2.2165201e-06 -3.6181507e-07 1.9459589e-06 -409.72663 0 10297 -409.72663 -409.72663 -2.6149906e-09 3.6409928e-09 -1.258923e-08 1.1032657e-09 -409.72663 0 Loop time of 15.6919 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628421 -409.726628421 -409.726628421 Force two-norm initial, final = 3.14705e-05 1.83774e-11 Force max component initial, final = 1.12932e-05 1.07017e-11 Final line search alpha, max atom move = 1 1.07017e-11 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16175 | 0.16175 | 0.16175 | 0.0 | 1.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.11 Other | | 0.5492 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10297 -409.72663 -409.72663 -2.132388e-05 0.0013756644 -0.00096249855 -0.00047713752 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 10297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10297 -409.72663 -409.72663 -2.132388e-05 0.0013756644 -0.00096249855 -0.00047713752 -409.72663 0 10300 -409.72663 -409.72663 0.0055761723 0.00678357 0.00062624825 0.0093186986 -409.72663 0 10400 -409.72663 -409.72663 -3.161635e-08 -4.8903414e-06 4.7678508e-06 2.7641526e-08 -409.72663 0 10500 -409.72663 -409.72663 6.2529209e-09 3.0813661e-08 -8.1268456e-08 6.9213557e-08 -409.72663 0 10517 -409.72663 -409.72663 7.7610095e-10 2.6236135e-09 5.0599088e-10 -8.0130157e-10 -409.72663 0 Loop time of 9.98644 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628519 -409.726628519 -409.726628519 Force two-norm initial, final = 3.15031e-05 3.37732e-12 Force max component initial, final = 1.13938e-05 2.23025e-12 Final line search alpha, max atom move = 1 2.23025e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5032 | 9.5032 | 9.5032 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 1.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.21 Other | | 0.3254 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10517 -409.72663 -409.72663 3.7769553e-05 -0.00082691199 0.00057610126 0.00036411939 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 10517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10517 -409.72663 -409.72663 3.7769553e-05 -0.00082691199 0.00057610126 0.00036411939 -409.72663 0 10600 -409.72663 -409.72663 -5.9687317e-06 3.3451501e-06 1.1378963e-06 -2.2389242e-05 -409.72663 0 10667 -409.72663 -409.72663 -1.2698416e-07 -2.5573308e-07 -2.3064024e-08 -1.0215537e-07 -409.72663 0 Loop time of 6.83769 on 1 procs for 150 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628456 -409.726628456 -409.726628456 Force two-norm initial, final = 1.57609e-05 2.36836e-10 Force max component initial, final = 5.70952e-06 2.1739e-10 Final line search alpha, max atom move = 1 2.1739e-10 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4592 | 6.4592 | 6.4592 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076673 | 0.076673 | 0.076673 | 0.0 | 1.12 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Other | | 0.3013 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10667 -409.72663 -409.72663 -1.6481604e-05 -0.00054950435 0.00038673042 0.00011332911 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 10667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10667 -409.72663 -409.72663 -1.6481604e-05 -0.00054950435 0.00038673042 0.00011332911 -409.72663 0 10700 -409.72663 -409.72663 -9.9076071e-07 -8.0918528e-05 -7.6296818e-05 0.00015424306 -409.72663 0 10774 -409.72663 -409.72663 2.830606e-07 2.8023303e-07 3.2148676e-07 2.4746203e-07 -409.72663 0 Loop time of 4.88869 on 1 procs for 107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628421 -409.726628421 -409.726628421 Force two-norm initial, final = 1.57444e-05 4.57639e-10 Force max component initial, final = 5.68437e-06 2.73285e-10 Final line search alpha, max atom move = 1 2.73285e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6125 | 4.6125 | 4.6125 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027871 | 0.027871 | 0.027871 | 0.0 | 0.57 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Other | | 0.2478 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10774 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10774 -409.72663 -409.72663 -7.01948e-05 -0.00027130235 0.00019772812 -0.00013701017 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 10774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10774 -409.72663 -409.72663 -7.01948e-05 -0.00027130235 0.00019772812 -0.00013701017 -409.72663 0 10800 -409.72663 -409.72663 -2.1135527e-05 0.00049916404 0.00037014042 -0.00093271104 -409.72663 0 10900 -409.72663 -409.72663 1.4941831e-06 1.836668e-06 8.3171318e-07 1.8141682e-06 -409.72663 0 10997 -409.72663 -409.72663 2.2169159e-08 1.3320663e-08 -3.6513582e-08 8.9700397e-08 -409.72663 0 Loop time of 10.1542 on 1 procs for 223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628415 -409.726628415 -409.726628415 Force two-norm initial, final = 1.57362e-05 8.48643e-11 Force max component initial, final = 5.65921e-06 7.62514e-11 Final line search alpha, max atom move = 1 7.62514e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.575 | 9.575 | 9.575 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 2.76 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.2982 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10997 -409.72663 -409.72663 -0.00012457885 6.0969723e-06 8.0233222e-06 -0.00038785684 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 10997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10997 -409.72663 -409.72663 -0.00012457885 6.0969723e-06 8.0233222e-06 -0.00038785684 -409.72663 0 11000 -409.72663 -409.72663 0.0010961075 0.0027700537 0.0024223696 -0.001904101 -409.72663 0 11100 -409.72663 -409.72663 1.5925573e-06 6.8972664e-06 -1.0576064e-06 -1.0619881e-06 -409.72663 0 11113 -409.72663 -409.72663 -1.0526434e-06 4.1240315e-07 5.1327362e-07 -4.083607e-06 -409.72663 0 Loop time of 5.27251 on 1 procs for 116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628438 -409.726628438 -409.726628438 Force two-norm initial, final = 1.57364e-05 3.74788e-09 Force max component initial, final = 5.63404e-06 3.47134e-09 Final line search alpha, max atom move = 1 3.47134e-09 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.051 | 5.051 | 5.051 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068872 | 0.068872 | 0.068872 | 0.0 | 1.31 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Other | | 0.1522 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11113 -409.72663 -409.72663 6.8024945e-05 -3.7400606e-05 2.0197549e-05 0.00022127789 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 11113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11113 -409.72663 -409.72663 6.8024945e-05 -3.7400606e-05 2.0197549e-05 0.00022127789 -409.72663 0 11200 -409.72663 -409.72663 -1.2047641e-07 -7.7454719e-08 -1.9148351e-07 -9.2490999e-08 -409.72663 0 11300 -409.72663 -409.72663 -5.7770394e-09 3.7116216e-08 -4.1582419e-08 -1.2864915e-08 -409.72663 0 11363 -409.72663 -409.72663 1.0840377e-08 5.6797354e-09 2.2861593e-08 3.979801e-09 -409.72663 0 Loop time of 11.3079 on 1 procs for 250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628423 -409.726628423 -409.726628423 Force two-norm initial, final = 7.86896e-06 2.10246e-11 Force max component initial, final = 2.81995e-06 1.94339e-11 Final line search alpha, max atom move = 1 1.94339e-11 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23323 | 0.23323 | 0.23323 | 0.0 | 2.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.01 Other | | 0.3421 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11363 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11363 -409.72663 -409.72663 5.5557651e-05 3.1609023e-05 -2.7629188e-05 0.00016269312 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 11363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11363 -409.72663 -409.72663 5.5557651e-05 3.1609023e-05 -2.7629188e-05 0.00016269312 -409.72663 0 11400 -409.72663 -409.72663 -5.2108611e-05 0.0014608002 0.0018222637 -0.0034393897 -409.72663 0 11500 -409.72663 -409.72663 -3.2972596e-09 -8.043032e-09 -1.7141471e-10 -1.677332e-09 -409.72663 0 11530 -409.72663 -409.72663 -5.0474609e-09 -4.708596e-09 -5.1647914e-09 -5.2689953e-09 -409.72663 0 Loop time of 7.55455 on 1 procs for 167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628415 -409.726628415 -409.726628415 Force two-norm initial, final = 7.8678e-06 9.86409e-12 Force max component initial, final = 2.82016e-06 4.479e-12 Final line search alpha, max atom move = 1 4.479e-12 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.187 | 7.187 | 7.187 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09021 | 0.09021 | 0.09021 | 0.0 | 1.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.01 Other | | 0.2768 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.471 | 3.471 | 3.471 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11530 -409.72663 -409.72663 4.2011189e-05 0.00010101563 -7.499366e-05 0.00010001159 -409.72663 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: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 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 : 11530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.596 | 4.596 | 4.596 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11530 -409.72663 -409.72663 4.2011189e-05 0.00010101563 -7.499366e-05 0.00010001159 -409.72663 0 11600 -409.72663 -409.72663 -6.8659016e-07 -2.2602848e-06 -1.8981351e-06 2.0986493e-06 -409.72663 0 11700 -409.72663 -409.72663 7.9285849e-09 1.3618039e-08 2.4526323e-09 7.7150829e-09 -409.72663 0 11784 -409.72663 -409.72663 3.8300084e-09 4.043606e-09 5.79241e-09 1.6540091e-09 -409.72663 0 Loop time of 11.4237 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726628415 -409.726628415 -409.726628415 Force two-norm initial, final = 7.86774e-06 6.84429e-12 Force max component initial, final = 2.82645e-06 4.92394e-12 Final line search alpha, max atom move = 1 4.92394e-12 Iterations, force evaluations = 254 507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18461 | 0.18461 | 0.18461 | 0.0 | 1.62 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Other | | 0.3996 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9311 ave 9311 max 9311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71546 ave 71546 max 71546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71546 Ave neighs/atom = 616.776 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:12 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 ***********************************************************